TACC: Starting up job 5479462 TACC: Starting parallel tasks... DBCSR| Multiplication driver SMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 3 DBCSR| Use subcommunicators T DBCSR| Use MPI combined types F DBCSR| Use MPI memory allocation T DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2015-07-06 15:45:39.591 ***** ** *** *** ** PROGRAM STARTED ON c467-503.stampede.tacc.utexas. ** **** ****** PROGRAM STARTED BY root ***** ** ** ** ** PROGRAM PROCESS ID 84522 **** ** ******* ** PROGRAM STARTED IN /work/02994/hgchem/Kcompile/cp2k-2.5. 1/tests/MC/regtest/newregtest/GEMC_NV T CP2K| version string: CP2K version 2.5.1 CP2K| source code revision number: svn:13632 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at Wed Mar 11 15:11:01 CDT 2015 CP2K| Program compiled on login1.stampede.tacc.utexas.edu CP2K| Program compiled for Linux-x86-64-intel CP2K| Input file name GEMC_NVT_box1.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_MC GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MC GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 28113964 28113964 28555464 28440374 MEMORY| Buffers 5344 2516 5344 3303 MEMORY| Cached 402012 48176 402012 139575 MEMORY| Slab 594708 506092 594708 535596 MEMORY| SReclaimable 14880 11252 14880 12379 MEMORY| MemLikelyFree 28536200 28536200 28626316 28595631 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_MC GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MC GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 27702292 27702292 28138916 28024704 MEMORY| Buffers 5352 2516 5352 3305 MEMORY| Cached 407840 57372 407840 146525 MEMORY| Slab 595824 508324 595824 536961 MEMORY| SReclaimable 15448 11252 15448 12693 MEMORY| MemLikelyFree 28130932 28130932 28216560 28187227 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF ******************************** Begin BOX 1 ******************************* MC| Monte Carlo Protocol MC| total number of steps 5 MC| pmvolume 0.050 MC| pmvol_box 1.000 MC| pmhmc 0.000 MC| pmhmc_box 1.000 MC| pmswap 0.200 MC| pmavbmc 0.000 MC| pmtraion 0.300 MC| pmtrans 0.600 MC| iupvolume 100 MC| nvirial 1000 MC| iuptrans 100 MC| iprint 1 MC| ensemble GEMC_NVT MC| pmswap_mol 1.0000 MC| pmavbmc_mol 1.0000 MC| pbias 0.5000 MC| pmtraion_mol 1.0000 MC| pmtrans_mol 1.0000 MC| pmrot_mol 1.0000 MC| eta [K] 0.0000 MC| rmbond [angstroms] 0.0740 MC| rmangle [degrees] 3.0000 MC| rmdihedral [degrees] 3.0000 MC| rmtrans [angstroms] 0.3800 MC| rmrot [degrees] 26.0000 MC| AVBMC target atom 1 MC| AVBMC inner cutoff [ang] 1.0000 MC| AVBMC outer cutoff [ang] 5.0000 MC| Name of restart file: mc_restart_1 MC| Name of output coordinate file: GEMC_NVT_box1.inp.coordinates MC| Name of output data file: GEMC_NVT_box1.inp.data MC| Name of output molecules file: GEMC_NVT_box1.inp.molecules MC| Name of output moves file: GEMC_NVT_box1.inp.moves MC| Name of output energy file: GEMC_NVT_box1.inp.energy MC| Name of output cell file: GEMC_NVT_box1.inp.cell MC| Name of output displacement file: GEMC_NVT_box1.inp.max_displacements MC| rmvolume [cubic angstroms] 100.500 MC| Temperature [K] 398.00 MC| Pressure [bar] 1.01300 MC| The moves will be biased. MC| 8 moves will be attempted before a Quickstep energy calculation MC| takes place. MC| 640 swap insertions will be attempted per molecular swap move ******************************** Begin BOX 2 ******************************* MC| Monte Carlo Protocol MC| total number of steps 5 MC| pmvolume 0.050 MC| pmvol_box 1.000 MC| pmhmc 0.000 MC| pmhmc_box 1.000 MC| pmswap 0.200 MC| pmavbmc 0.000 MC| pmtraion 0.300 MC| pmtrans 0.600 MC| iupvolume 100 MC| nvirial 1000 MC| iuptrans 100 MC| iprint 1 MC| ensemble GEMC_NVT MC| pmswap_mol 1.0000 MC| pmavbmc_mol 1.0000 MC| pbias 0.5000 MC| pmtraion_mol 1.0000 MC| pmtrans_mol 1.0000 MC| pmrot_mol 1.0000 MC| eta [K] 0.0000 MC| rmbond [angstroms] 0.0740 MC| rmangle [degrees] 3.0000 MC| rmdihedral [degrees] 3.0000 MC| rmtrans [angstroms] 0.3800 MC| rmrot [degrees] 26.0000 MC| AVBMC target atom 1 MC| AVBMC inner cutoff [ang] 1.0000 MC| AVBMC outer cutoff [ang] 5.0000 MC| Name of restart file: mc_restart_2 MC| Name of output coordinate file: GEMC_NVT_box2.inp.coordinates MC| Name of output data file: GEMC_NVT_box2.inp.data MC| Name of output molecules file: GEMC_NVT_box2.inp.molecules MC| Name of output moves file: GEMC_NVT_box2.inp.moves MC| Name of output energy file: GEMC_NVT_box2.inp.energy MC| Name of output cell file: GEMC_NVT_box2.inp.cell MC| Name of output displacement file: GEMC_NVT_box2.inp.max_displacements MC| rmvolume [cubic angstroms] 100.500 MC| Temperature [K] 398.00 MC| Pressure [bar] 1.01300 MC| The moves will be biased. MC| 8 moves will be attempted before a Quickstep energy calculation MC| takes place. MC| 640 swap insertions will be attempted per molecular swap move Ignoring some input for box 2, and using the values for box 1 for the following variables: nstep,iupvolume,iuptrans,nmoves,nswapmoves,iprint,lbias,lstop,temperature,pressure pmvolume,pmtraion,pmtrans,BETA,rcut,lrestart pmtraion_mol,pmtrans_mol,pmrot_mol,pmswap_mol,avbmc_atom avbmc_rmin,avmbc_rmax,pmavbmc_mol,pbias,pmswap Beginning the Monte Carlo calculation. Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.4 1.22552352 -1075.9078206827 -1.08E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.70031091 -1079.4871683247 -3.58E+00 3 P_Mix/Diag. 0.40E+00 1.4 0.42564408 -1081.7204553192 -2.23E+00 4 P_Mix/Diag. 0.40E+00 1.4 0.25346718 -1083.0523734204 -1.33E+00 5 P_Mix/Diag. 0.40E+00 1.4 0.15168134 -1083.8488411238 -7.96E-01 6 P_Mix/Diag. 0.40E+00 1.4 0.09065274 -1084.3260845200 -4.77E-01 7 DIIS/Diag. 0.86E-03 1.4 0.05399064 -1084.6123164557 -2.86E-01 8 DIIS/Diag. 0.24E-03 1.4 0.00002063 -1085.0417217674 -4.29E-01 9 DIIS/Diag. 0.23E-03 1.4 0.00054446 -1085.0417218883 -1.21E-07 10 DIIS/Diag. 0.56E-03 1.4 0.00042214 -1085.0417225983 -7.10E-07 11 DIIS/Diag. 0.11E-03 1.4 0.00007769 -1085.0417235458 -9.47E-07 12 DIIS/Diag. 0.41E-04 1.4 0.00005134 -1085.0417236129 -6.72E-08 13 DIIS/Diag. 0.35E-04 1.4 0.00002572 -1085.0417236160 -3.12E-09 14 DIIS/Diag. 0.35E-05 1.4 0.00000602 -1085.0417236190 -2.98E-09 *** SCF run converged in 14 steps *** Electronic density on regular grids: -503.9999990777 0.0000009223 Core density on regular grids: 503.9999999832 -0.0000000168 Total charge density on r-space grids: 0.0000009054 Total charge density g-space grids: 0.0000009054 Overlap energy of the core charge distribution: 0.00000185629188 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 817.04935979941035 Hartree energy: 1169.49223347086286 Exchange-correlation energy: -265.25015072805672 Dispersion energy: -0.27434651742161 Total energy: -1085.04172361901715 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.041723619017148 GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name bias_template GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 26226608 26226608 26711184 26565394 MEMORY| Buffers 5352 2540 5352 3325 MEMORY| Cached 471772 112952 471772 209550 MEMORY| Slab 598420 511292 598420 539675 MEMORY| SReclaimable 15620 11600 15620 12958 MEMORY| MemLikelyFree 26719352 26719352 26838552 26791227 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.2500 EWALD| Real Space Cutoff [ ANGSTROM] 13.4957 EWALD| G-space max. Miller index 25 25 25 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters *** 15:46:06 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F *** *** line 3392 *** *** 15:46:06 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F *** *** line 3392 *** CHARGE_INFO| Total Charge of the Classical System: 0.000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Done SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 2 SPLINE_INFO| Done ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952371460656463 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 40 Number of independent orbital functions: 40 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 1.25376103 -17.0480174813 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.69034958 -17.1097168582 -6.17E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.42276281 -17.1479143418 -3.82E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.25051657 -17.1704557238 -2.25E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.14967696 -17.1838468597 -1.34E-02 6 P_Mix/Diag. 0.40E+00 0.1 0.08916125 -17.1918405168 -7.99E-03 7 DIIS/Diag. 0.69E-03 0.1 0.05268422 -17.1966244239 -4.78E-03 8 DIIS/Diag. 0.49E-04 0.2 0.00009846 -17.2037875294 -7.16E-03 9 DIIS/Diag. 0.26E-04 0.1 0.00007084 -17.2037875310 -1.66E-09 10 DIIS/Diag. 0.27E-04 0.1 0.00004450 -17.2037875310 5.20E-11 11 DIIS/Diag. 0.31E-05 0.1 0.00000414 -17.2037875316 -6.55E-10 *** SCF run converged in 11 steps *** Electronic density on regular grids: -8.0000001773 -0.0000001773 Core density on regular grids: 7.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000001775 Total charge density g-space grids: -0.0000001775 Overlap energy of the core charge distribution: 0.00000019606246 Self energy of the core charge distribution: -44.54061621428736 Core Hamiltonian energy: 13.05349187694914 Hartree energy: 18.51588909908360 Exchange-correlation energy: -4.23252405905367 Dispersion energy: -0.00002843036934 Total energy: -17.20378753161517 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.203787531615170 GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name bias_template GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 25744868 25744868 26230792 26085135 MEMORY| Buffers 5352 2540 5352 3325 MEMORY| Cached 474112 117572 474112 212522 MEMORY| Slab 598904 512280 598904 540257 MEMORY| SReclaimable 15676 11644 15676 12988 MEMORY| MemLikelyFree 26240008 26240008 26362824 26313970 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.2500 EWALD| Real Space Cutoff [ ANGSTROM] 13.4957 EWALD| G-space max. Miller index 25 25 25 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F *** *** line 3392 *** *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F *** *** line 3392 *** CHARGE_INFO| Total Charge of the Classical System: 0.000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Done SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 2 SPLINE_INFO| Done ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000117452999278 ------- On Monte Carlo Step 1 Attempting a swap move GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name bias_template GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 25552544 25552544 26036236 25892067 MEMORY| Buffers 5352 2540 5352 3325 MEMORY| Cached 474112 117572 474112 212522 MEMORY| Slab 598904 512280 598904 540257 MEMORY| SReclaimable 15676 11644 15676 12988 MEMORY| MemLikelyFree 26047684 26047684 26168268 26120902 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.2500 EWALD| Real Space Cutoff [ ANGSTROM] 13.4957 EWALD| G-space max. Miller index 25 25 25 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F *** *** line 3392 *** *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F *** *** line 3392 *** CHARGE_INFO| Total Charge of the Classical System: 0.000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Done SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 2 SPLINE_INFO| Done GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name bias_template GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 25291028 25291028 25776580 25631202 MEMORY| Buffers 5352 2540 5352 3325 MEMORY| Cached 474112 117572 474112 212522 MEMORY| Slab 598904 512280 598904 540257 MEMORY| SReclaimable 15676 11644 15676 12988 MEMORY| MemLikelyFree 25786168 25786168 25908612 25860037 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 EWALD| Summation is done by: EWALD EWALD| Alpha parameter [ ANGSTROM^-1] 0.2500 EWALD| Real Space Cutoff [ ANGSTROM] 13.4957 EWALD| G-space max. Miller index 25 25 25 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F *** *** line 3392 *** *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge :: *** *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F *** *** line 3392 *** CHARGE_INFO| Total Charge of the Classical System: 0.000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Done SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds ...1 ...2 ...3 SPLINE_INFO| Number of unique splines computed: 2 SPLINE_INFO| Done ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000462367768983 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000394479914272 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000643257409047 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003608176931866 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000504756038522 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000370275758658 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000534465115888 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000523254708570 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000362799988809 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003186431452963 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000505587823679 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001024961249029 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000915193884268 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000353562126880 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000732702730167 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000028819056715 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000213394872870 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001115098396123 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.003658110198093 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000815307166542 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000043019286876 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001220682405690 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000166489648291 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000613231556883 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001067074493330 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000534169718047 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000134370180383 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000127828813326 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000622553444018 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000235838843141 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000498421131212 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000540381530919 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000049642468960 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000930859285501 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000183548863427 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.003394941481756 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.016328870491171 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000475372574178 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.047869805249948 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000487991354693 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000193056768130 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000076387432702 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000375630874546 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000854525159839 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000757755153244 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000709190083087 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000850487134710 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000490427860584 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000497569842923 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000111821739987 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000390885439405 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000174444425030 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000416686698582 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000301096656803 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002363475107484 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000256684224226 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001031862064879 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000031968129693 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000030647209478 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003787066515548 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000768987514106 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001517922224365 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000377497572155 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000565805790611 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001289977738405 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000289261886059 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000128695189653 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000165953601859 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000198858959443 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000341079593820 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000098870637851 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000161670540769 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000042310070029 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000056882873757 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000410936697785 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000385488389601 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000420774372745 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000205668044546 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000480797995488 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000010112551771 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000542152610436 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000211087415021 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000460866451498 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000977200386339 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000051082193650 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000343897933938 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000124625286704 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000287102728982 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000258582303539 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000516574925181 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.004026001885097 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000448175419668 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000442052556180 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000425380918775 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000176730785428 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000338161000354 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000069617388756 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000553857084268 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002259761558302 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000014919593466 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000321844227878 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001832338125943 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000774640950513 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000003570525964 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000408389689190 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001016059595664 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000405174126404 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000138913036825 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000785449599799 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000404068548608 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000206889305079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001408535219449 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000002233440473 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000417887941528 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000672950556556 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001219278805127 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001824289257222 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001500960990717 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000313846426669 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000348562515935 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000379540426261 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000350291865196 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000545705083973 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000084334465509 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000407349415506 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000088481344284 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000454617488900 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001853530953147 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000191216740061 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002579168275030 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000522469264277 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000462845620298 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000192958749461 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001082692978427 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000251199675293 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000904892907693 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000368863200705 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000710384476998 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000116050460868 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000540134661678 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000024587629141 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002311177150004 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.012821443643881 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000312842365093 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000324751093945 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000211527794295 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001336668571220 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000260615093351 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000560954570182 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000087008879734 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000105877007792 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.006209211242702 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000265825230047 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000063067189930 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000466735179959 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000560479035120 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000802011353900 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000697668160989 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000033989281999 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000685414107684 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000220296109738 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.006472118998434 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000222962740110 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001050134296654 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000097462323699 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000317325544528 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.005960270249034 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001662739789246 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000682094295477 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.006136827442286 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000425892530410 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000522363309624 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000311678206338 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000412211093955 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000003647649425 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000315783359723 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000144868139226 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001336451233586 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000094252065374 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000651909063750 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000186251559355 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001535273976097 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000864212837897 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001015796438764 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000372741800214 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000587039285597 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000004594769804 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000960448589074 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000599401344757 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000029369542186 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000349650765910 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003962122371272 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000675471309296 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000623068955828 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000862513003268 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000776016882728 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000191828779447 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000136572102410 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000017624656064 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000288661800670 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001260380950377 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000344477569773 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000090732710973 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000724005503234 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000403481196531 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000088638261149 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000190117342081 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000507432478812 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000107496867687 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000388299656638 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000634100623615 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000298344889032 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000089077632911 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000329373725436 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001546155531569 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001055112182491 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000653704980297 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000659288135761 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000042795660723 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000649920467021 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000401124104718 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000136634636268 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000661300577217 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000255388631393 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000690804206815 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000085689896511 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000540926581330 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000048215251081 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000978315275800 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000030795952337 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.007620017802112 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000409660787915 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000266876826739 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000103805881071 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000417934906021 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000100247988998 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000268072932230 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000513348824491 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000397812859104 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000140125833112 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000763691222980 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000498404297916 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000136220538430 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000486172582192 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000683165944413 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000142643270029 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001131170219196 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000165836592432 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002769053949920 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000614193560625 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001836991963890 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000311839716129 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000030012190746 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000336449366842 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000538614094829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000887044170161 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000566967469802 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000076779891229 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000067171827416 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001833909266950 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.007041695902433 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000508445516325 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000188106869158 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000185190113997 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000048968411261 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000236941452381 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000348746557875 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000022617835828 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000057995972829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000231804274804 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000303003363527 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000571065929876 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000477697700515 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000521943428618 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000467394390297 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.005257400388885 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002443076417402 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.008107133300226 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000083976370637 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000818623938861 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000443287270085 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003946001826907 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000251835491641 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000494238649003 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000883620687627 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000555355860310 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000515223095759 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000243986851115 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000315087269345 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000951652614314 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000689224104502 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000158878706045 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000538549216808 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000493226847571 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.006375611091952 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001514259007760 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000367423678355 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000343264755623 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000797301923092 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000518692782214 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000150647581128 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000504252845824 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000311670704597 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000119832850484 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000299754373195 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000474696720462 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000400474267847 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000745701474010 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000150194962791 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000229315253725 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000920644327942 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000403023721939 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000570410861495 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000480849113347 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000084548474047 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000786568340261 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000622456482101 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002278562728506 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001440001793001 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000529355213539 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.004118670678924 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000534963227377 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000159895057162 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000516257071432 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002047088163286 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000027249286073 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000466787071446 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000558634291077 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000324501939689 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000194655036603 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000300206249329 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000450591284079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.045022916220670 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000455163503079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000004562255932 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000485313058071 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002069652887527 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000241312530474 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000518938447918 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000640037756502 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000363614622722 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.006415690019281 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000528542725523 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000361441044920 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000637797099992 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000471845654357 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000064683213560 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000023160852622 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000327047426075 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000902853182659 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000598954962358 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000298623884712 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000046362651214 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000522618820378 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000189712345659 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000557351349794 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000280204853880 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000171302425671 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.006067510584854 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000503425185038 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000170579870365 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001378231809921 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001030743723162 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000852443380622 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000093130991650 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001615207840817 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000364898806575 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000730757920043 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000499976326921 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000172716321580 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.003171537129008 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000289589673085 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000067841919477 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000165906393212 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001569772931783 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000083723811536 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000035159833319 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.004409924710527 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000754749541829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001632445569672 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000388659099375 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000459632687785 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000524246466764 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.021407627507646 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000010237013529 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000266954210433 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002241294132365 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000282470181359 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000091287805483 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000259035962889 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002913651344626 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000575114104896 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000392645541060 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000485393852303 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000284488259826 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000033637471311 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000430441439561 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000771243330267 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001086081071727 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000004379159099 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000198192551396 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000039391105412 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002123431963263 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000190917049627 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000337877896502 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000239749920962 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000581701913856 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000853469750535 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002315831603070 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000541852361046 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000555608205693 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002090885106765 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000680428069105 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000355369839179 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000454610247024 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000916199887719 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000791975059644 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000513847374209 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001564903092199 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000304061473980 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001011216324548 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001435374908619 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002476320341312 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000676561731076 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000146796219485 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000403349087852 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000190358795331 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.004615163013510 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000797508713909 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000586536514835 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000269760958132 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000021631364043 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000092324299539 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.110662777972426 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000642331811760 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.006542558295532 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000479666448861 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000078418899322 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000186315400882 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000970117091945 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000567739844111 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000297381957261 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000624099058005 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000206501592938 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000251272604495 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002190011454621 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000333370120219 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000382434876746 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000453366528285 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000294090744399 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000087244359842 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000470669531077 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000430512332317 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000077261465915 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000210910719218 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000863062439188 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001724617729879 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000560200340368 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001872827553700 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000384204245221 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000690917694744 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000236897684006 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002666987866300 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000470280722199 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000083925076194 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000176563640618 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000499493877421 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001091847184750 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000547187762566 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000701132167181 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000202337252982 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000554974798829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000870565753566 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000292353141838 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000448053483461 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000180544800722 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.001376104775143 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000881067756305 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000473021879881 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000636906324416 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000163317767869 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000424165303178 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000035564900852 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000296730891811 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000131706317445 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000180310227736 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001093334773883 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000211161151334 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000800641671155 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000313035061953 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000036837025918 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000131060541393 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001453662019649 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000460827824833 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000597327122485 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000047421568116 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000037179227622 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000237226864654 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000684172577969 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000106919153952 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000180934578271 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003007977930810 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000235997259523 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000049356420476 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000499571033334 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000605466825975 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000878604892291 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000282260416929 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000356871867899 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.004693613000252 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002422356097419 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000568405246384 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000886401479550 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000487758325341 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000198612223074 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001343581988353 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001070239183274 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000536291580529 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000267199602803 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001686916011664 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000443093510204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002802401943136 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001284691147954 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000490756834870 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000385565625895 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000470172855140 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000179963215587 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002910779404022 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000493867054395 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000421920779309 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.005412904695453 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000138745979479 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000245682199294 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000387051468309 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000408935055753 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000237825588658 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000527599840994 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.003183660046936 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000599111566770 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000476065383660 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000286154735471 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000485712128120 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000073624882463 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000076312947311 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000488760664229 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001665402965366 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000730183482264 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000231782124005 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001495815107969 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000482145130057 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 5.215775457768425 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000485220417633 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000116142076853 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002753814830171 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000472874740663 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000083763176545 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000586744952720 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000490289668969 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.013185575314037 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000200478824802 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000451655384500 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000064330930473 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000065040459503 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000041862057026 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000538478756336 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000189077225908 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000114152315733 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000174924356204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000637069637634 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000588339657313 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000406185595172 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000491436284722 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001320358998818 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000961171406779 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000880569461110 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000051869928315 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000301802903375 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000407002267297 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000481738620561 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000160586656086 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000452884878356 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000950693526056 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.002084212988611 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000253434826169 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000900512752561 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001235252747155 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000695274515088 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000776619911392 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000425824837816 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000530933870730 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001268326826654 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000693181556650 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000163453457132 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000867819121386 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000285135650572 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000132365694101 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000254731355690 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000166670737258 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000047116118870 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000000930172687 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000004843859646 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000618126653648 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000412730331323 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000581871657601 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000004000519078 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000505041890544 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001977142796074 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.004303648228327 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.002989228384958 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.007420925836204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000125014240328 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000964770463655 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000958267798646 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001570891788051 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000470758612804 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000056013083555 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001304812156863 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000180470223015 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000353293719925 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000601503465883 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000207128285737 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000619914683109 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000152078968268 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000759671417962 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000071017488603 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000246319405842 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000084288762932 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000811148892319 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000073366544548 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.001150943330427 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000683461971274 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.000761534835898 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000029447676588 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.000106814731870 GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_MC GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 25027156 25027156 25511964 25367076 MEMORY| Buffers 5352 2540 5352 3325 MEMORY| Cached 474296 117648 474296 212923 MEMORY| Slab 599016 512280 599016 540291 MEMORY| SReclaimable 15680 11652 15680 12993 MEMORY| MemLikelyFree 25522484 25522484 25644080 25596317 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 80 Number of independent orbital functions: 80 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 1.25376093 -34.0604942675 -3.41E+01 2 P_Mix/Diag. 0.40E+00 0.2 0.69033073 -34.1938000324 -1.33E-01 3 P_Mix/Diag. 0.40E+00 0.1 0.42267081 -34.2777468086 -8.39E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.25048957 -34.3276312397 -4.99E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.14965899 -34.3573360092 -2.97E-02 6 P_Mix/Diag. 0.40E+00 0.2 0.08915853 -34.3750862951 -1.78E-02 7 DIIS/Diag. 0.89E-03 0.2 0.05275679 -34.3857147415 -1.06E-02 8 DIIS/Diag. 0.17E-03 0.2 0.00010918 -34.4016354903 -1.59E-02 9 DIIS/Diag. 0.10E-03 0.2 0.00020897 -34.4016355198 -2.95E-08 10 DIIS/Diag. 0.14E-03 0.2 0.00010583 -34.4016355233 -3.51E-09 11 DIIS/Diag. 0.19E-04 0.2 0.00002494 -34.4016355346 -1.14E-08 12 DIIS/Diag. 0.18E-04 0.1 0.00001535 -34.4016355351 -4.77E-10 13 DIIS/Diag. 0.54E-05 0.2 0.00000403 -34.4016355352 -1.26E-10 *** SCF run converged in 13 steps *** Electronic density on regular grids: -16.0000003745 -0.0000003745 Core density on regular grids: 15.9999999997 -0.0000000003 Total charge density on r-space grids: -0.0000003749 Total charge density g-space grids: -0.0000003749 Overlap energy of the core charge distribution: 0.00000020043274 Self energy of the core charge distribution: -89.08123242857472 Core Hamiltonian energy: 25.80360754776396 Hartree energy: 37.25016351035373 Exchange-correlation energy: -8.37399630572862 Dispersion energy: -0.00017805949467 Total energy: -34.40163553524759 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.401635535247586 GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O_MC GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 64 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 32815324 32815324 32815324 32815324 MEMORY| MemFree 24402732 24402732 24888752 24745162 MEMORY| Buffers 5352 2540 5352 3327 MEMORY| Cached 477128 120508 477128 214440 MEMORY| Slab 598976 512072 598976 540187 MEMORY| SReclaimable 15696 11668 15696 13001 MEMORY| MemLikelyFree 24900908 24900908 25023752 24975930 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF Number of electrons: 496 Number of occupied orbitals: 248 Number of molecular orbitals: 248 Number of orbital functions: 2480 Number of independent orbital functions: 2480 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 1.22552355 -1058.8189388557 -1.06E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.70038204 -1062.3418958462 -3.52E+00 3 P_Mix/Diag. 0.40E+00 1.4 0.42569511 -1064.5391730953 -2.20E+00 4 P_Mix/Diag. 0.40E+00 1.4 0.25348256 -1065.8493054024 -1.31E+00 5 P_Mix/Diag. 0.40E+00 1.4 0.15167877 -1066.6326507604 -7.83E-01 6 P_Mix/Diag. 0.40E+00 1.4 0.09064510 -1067.1020014818 -4.69E-01 7 DIIS/Diag. 0.86E-03 1.4 0.05397960 -1067.3834901051 -2.81E-01 8 DIIS/Diag. 0.23E-03 1.4 0.00000666 -1067.8057676828 -4.22E-01 *** SCF run converged in 8 steps *** Electronic density on regular grids: -495.9999990167 0.0000009833 Core density on regular grids: 495.9999999835 -0.0000000165 Total charge density on r-space grids: 0.0000009668 Total charge density g-space grids: 0.0000009668 Overlap energy of the core charge distribution: 0.00000185192160 Self energy of the core charge distribution: -2761.51820528581720 Core Hamiltonian energy: 804.18442626134561 Hartree energy: 1150.86537396901372 Exchange-correlation energy: -261.07089150839090 Dispersion energy: -0.26647297092027 Total energy: -1067.80576768284732 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1067.805767682847318 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.919923123931320 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952371460656463 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.641490091292860 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.848960406544133 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 3.154154198646204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 74.368424055085939 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.347954998768556 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 4.292154492223530 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.846775866616698 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 251.540338130719590 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.147067846494222 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 13.840944067025488 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.840600123345271 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.855565846882474 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.809744806771293 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.867564826861832 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.915077126032679 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.854740130807551 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.626083682752806 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.888348513319327 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.923381837808674 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.861617095780159 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 66.376848188675325 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.338315105200833 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.854653534709866 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 13.123032467679577 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.893463721773523 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.164459020801240 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.816924234196422 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.540050326054758 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.918648586537594 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.922163034818455 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 3.537062909262333 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.912431501552691 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.441289831052907 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.265894137704119 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.792944058898833 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.927379452289721 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.930817977937356 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.899873995999817 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 2.942139967451709 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.876559978459108 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.806947883005836 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.902638554591892 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.915664245271079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.923625029138488 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.884639283077757 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.475587214355213 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.604312238871098 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.786720158685133 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.007599642840034 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 6.046978672103894 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.116069399709063 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.621247604859784 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.890483738255315 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.699209986076233 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.902547516990300 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.889034879545155 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.904513495012422 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.881036695630817 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.717247877580496 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926786112580600 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.719511081131910 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.282662893730897 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.483505151461388 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 7.245938884072302 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 39.457440261453542 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.900831782859091 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 10.537760643230246 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.843217433274365 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.745789583771106 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.834434462076262 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.868196278421666 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 47.730044692385825 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.721515572116062 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.204605807816246 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.842310180268523 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 28.128436852637904 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 53.103185860426393 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.303173526613710 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.885887253632171 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.784076699593607 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.439268139354415 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.903293164017407 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.534572566089548 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.817054262609166 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.756870137023568 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.812641679013779 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.481347528539256 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 6.479698454506146 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926749420214748 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 21.860228320995724 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.594282898334568 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.863913665241005 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.580540491968891 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.554844453092219 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.696722303968293 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 2.721817404622593 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 6.194086635812405 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.512882230565204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 8.821358236013509 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 14.899502114112819 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.620913764418635 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.755603138733409 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.485607383881309 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.910046277725361 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.450304112692761 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.146521288298811 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.711941789370496 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.564145689829970 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.827717821412615 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.741191321343467 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.734672586442829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.917204659004529 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.906287822863834 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.269715902331082 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.117663583371081 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 9.817176690339153 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.737683789782917 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.747992077165462 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.149600708690309 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.639804097738280 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.905951732908474 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.779506364843284 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.247984924700003 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.714193585375875 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 147.286652453402752 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.868962458648960 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.914042645957166 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.685079177773478 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.741911687070671 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 18.671673355977930 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.759609699879599 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.903476101780652 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913597631160741 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.885773348145183 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.755067357554915 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 28.738865467985676 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.072097348349789 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.821420762533083 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.732320289766346 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.196388835215465 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.748344535659110 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.301748124296844 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913426410431100 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.767881255257414 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.652816815919562 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.698316965110434 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 7.679301903364657 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.854190982705555 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.743773614313975 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 100.733497156844891 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.893781198782032 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.912471749195618 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.478526489075029 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.827382114932225 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 11.953974005715871 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.881858402019105 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.874276593412079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.890988875542805 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.895627993171255 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.884493670811471 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 300.327177867612477 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.841883226309115 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.564680234972297 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.853277481631423 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.161594305895733 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.731702721896790 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.894561741720177 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.919225075487369 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.911082283248302 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.884527752672945 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.641541151834104 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.936457659515241 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.888321239681167 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.665244342079839 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.745585777621217 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.821091330030091 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.801032536325902 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.802806213114850 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.675340401168690 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 3.111019208244870 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.925256437254731 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 5.306875268909866 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 2.052598685027875 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.818643774526774 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.861336028247090 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.074857422226035 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.712481347766195 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.715583555367705 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.796230363604739 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.732695869270017 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.563883832205376 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.768438716971694 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.922915460790679 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.689868367693955 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.840179989728079 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 3.061989016794795 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.669720402575160 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913415557431947 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.570879938325217 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.266095237792486 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.762531402095463 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.213247009852915 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.889873898508554 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.814092693141514 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.739180539999141 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 15.131616080923918 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.821523319824158 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913107055618204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.806766380156075 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 6.740782094098565 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.904174759602287 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.530725075556716 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 37.131882765987221 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.864651728645726 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.633045296008589 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.814570814103242 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.675102144971828 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 2.981033328232837 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 7.908063938630176 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.661862535104421 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 129.612850617552283 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.922523686608903 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 9.211020061371221 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926306867038747 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.881886809769325 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.033675158670307 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.580738225159641 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926209366215091 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.751015804898442 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.336550649010204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.916017522556155 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.494067851464843 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 26.081846042114773 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.803029489126703 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 309.914122023320033 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.921072545653000 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.969932457350176 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.925844431302570 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.791667076581420 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 110.119606861132354 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.881064045984685 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.755470543525250 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.864202387875861 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926394036356109 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.341733196828145 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.873772605518288 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.384439099124016 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 5.815188114135638 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.822413618513165 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.784353106705880 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.924493889036572 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.576386415890287 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.752341504323915 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.754654853173262 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 55.748720823041168 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.589686280224204 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.860584547335225 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.379529418320422 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.105372300227351 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.250265195274825 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913092890698395 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.885010007776889 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 4.035021765127140 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.768196001867473 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.889078100316589 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.858527860812979 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.812165720854549 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.883567924274373 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.049462000815345 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.729234958857153 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.742904922385854 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.900856802507829 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.888062566893406 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 8.011411633293879 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.902671826677816 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.075229060333517 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 2.661362136262595 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926126823783858 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.846254994628861 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.788626008914413 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.914844016135561 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.750100958677395 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.870173977531251 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 4.169380663750029 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.930630581957042 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.906357713412846 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.895175288764418 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.909148032976353 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.922125793785921 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.466618680745864 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.813783629387658 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.111187276228955 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 15.089694507233245 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.412236360222361 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.925028487822488 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.918889129730130 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.752219780932905 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.710650070831109 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.908316645373269 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 4.278536719492153 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 265.966779062963894 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.892194546732463 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.865009320078651 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.736340026505170 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.913464827062447 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 1.871599209360754 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.187611639763546 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.767691922220785 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.646111729399879 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.911665739451938 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.809547980512552 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.057759536509216 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.902878948644292 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 83.556101457930481 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.926210423880699 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.769093926111638 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 4.871327680961624 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.513939367014847 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.276197046462568 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.915378182642428 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.893804139166038 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.898313662224930 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): 0.231223964851792 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.927064647874589 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.139975853992611 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.527671341681399 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.379458988760332 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.491777832382808 ------- On Monte Carlo Step 2 Attempting an inner move ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952626414730084 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.951757911184054 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953065024989687 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953125134607264 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952424160622274 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.951925521215399 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.947907797966444 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953440318755705 Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 0.25863235 -1085.0361844957 -1.09E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.15446810 -1085.0386608713 -2.48E-03 3 P_Mix/Diag. 0.40E+00 1.4 0.09231375 -1085.0401418795 -1.48E-03 4 DIIS/Diag. 0.50E-03 1.4 0.05509931 -1085.0410290767 -8.87E-04 5 DIIS/Diag. 0.34E-03 1.4 0.00039738 -1085.0423590265 -1.33E-03 6 DIIS/Diag. 0.14E-03 1.4 0.00022575 -1085.0423591348 -1.08E-07 7 DIIS/Diag. 0.13E-03 1.4 0.00010245 -1085.0423591078 2.70E-08 8 DIIS/Diag. 0.21E-04 1.4 0.00002717 -1085.0423591523 -4.46E-08 9 DIIS/Diag. 0.17E-04 1.4 0.00001947 -1085.0423591533 -1.04E-09 10 DIIS/Diag. 0.11E-04 1.4 0.00000835 -1085.0423591535 -2.03E-10 *** SCF run converged in 10 steps *** Electronic density on regular grids: -503.9999992140 0.0000007860 Core density on regular grids: 503.9999999832 -0.0000000168 Total charge density on r-space grids: 0.0000007692 Total charge density g-space grids: 0.0000007692 Overlap energy of the core charge distribution: 0.00000179292074 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 816.97980697734010 Hartree energy: 1169.54154977085864 Exchange-correlation energy: -265.23053216484749 Dispersion energy: -0.27436402971290 Total energy: -1085.04235915354502 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.042359153545021 ------- On Monte Carlo Step 3 Attempting an inner move ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953693075219262 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953709777599586 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.955415889874708 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.955566290550670 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952477099398835 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.956402727186360 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.955920367976634 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.955822353919205 Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 2.000000 B(2) = -1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 0.26336352 -1085.0234270107 -1.09E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.15705221 -1085.0309995550 -7.57E-03 3 P_Mix/Diag. 0.40E+00 1.4 0.09343795 -1085.0355389519 -4.54E-03 4 DIIS/Diag. 0.76E-03 1.4 0.05557784 -1085.0382572708 -2.72E-03 5 DIIS/Diag. 0.55E-03 1.4 0.00031771 -1085.0423305712 -4.07E-03 6 DIIS/Diag. 0.21E-03 1.4 0.00023837 -1085.0423308850 -3.14E-07 7 DIIS/Diag. 0.25E-03 1.4 0.00017474 -1085.0423307735 1.11E-07 8 DIIS/Diag. 0.44E-04 1.4 0.00005460 -1085.0423309409 -1.67E-07 9 DIIS/Diag. 0.19E-04 1.4 0.00002307 -1085.0423309443 -3.39E-09 10 DIIS/Diag. 0.15E-04 1.4 0.00000995 -1085.0423309446 -2.35E-10 *** SCF run converged in 10 steps *** Electronic density on regular grids: -503.9999991711 0.0000008289 Core density on regular grids: 503.9999999835 -0.0000000165 Total charge density on r-space grids: 0.0000008124 Total charge density g-space grids: 0.0000008124 Overlap energy of the core charge distribution: 0.00000186108189 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 817.06150908328948 Hartree energy: 1169.48487645606747 Exchange-correlation energy: -265.25549996013666 Dispersion energy: -0.27439688475146 Total energy: -1085.04233094455344 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.042330944553441 ------- On Monte Carlo Step 4 Attempting an inner move ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953462496342224 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953272568452417 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952443708129922 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.948819621034325 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.925265230984782 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952474625228185 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.949318065697224 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953639928432953 Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 1 B(1) = 2.500000 B(2) = -2.000000 B(3) = 0.500000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 0.64581316 -1084.9588504993 -1.08E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.38674241 -1084.9919880016 -3.31E-02 3 P_Mix/Diag. 0.40E+00 1.4 0.23008625 -1085.0119395857 -2.00E-02 4 P_Mix/Diag. 0.40E+00 1.4 0.13736712 -1085.0238986613 -1.20E-02 5 P_Mix/Diag. 0.40E+00 1.4 0.08197703 -1085.0310705252 -7.17E-03 6 DIIS/Diag. 0.50E-03 1.4 0.04874102 -1085.0353731095 -4.30E-03 7 DIIS/Diag. 0.17E-03 1.4 0.00011379 -1085.0418275297 -6.45E-03 8 DIIS/Diag. 0.59E-04 1.4 0.00011176 -1085.0418275545 -2.48E-08 9 DIIS/Diag. 0.80E-04 1.4 0.00006426 -1085.0418275487 5.80E-09 10 DIIS/Diag. 0.16E-04 1.4 0.00001594 -1085.0418275672 -1.85E-08 11 DIIS/Diag. 0.76E-05 1.4 0.00000925 -1085.0418275676 -3.47E-10 *** SCF run converged in 11 steps *** Electronic density on regular grids: -503.9999992682 0.0000007318 Core density on regular grids: 503.9999999833 -0.0000000167 Total charge density on r-space grids: 0.0000007151 Total charge density g-space grids: 0.0000007151 Overlap energy of the core charge distribution: 0.00000179292074 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 816.99678893651458 Hartree energy: 1169.52892091953754 Exchange-correlation energy: -265.23471928501283 Dispersion energy: -0.27399843143224 Total energy: -1085.04182756757632 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.041827567576320 ------- On Monte Carlo Step 5 Attempting an inner move ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.954186471081024 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.952036426183256 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.953849529625531 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.957070323129883 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.957911920105612 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.960532938763571 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.959986103355321 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -0.960318277847676 Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 2 B(1) = 2.800000 B(2) = -2.800000 B(3) = 1.200000 B(4) = -0.200000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 0.73502663 -1084.9219328536 -1.08E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.43640877 -1084.9679324783 -4.60E-02 3 P_Mix/Diag. 0.40E+00 1.4 0.26178005 -1084.9957680756 -2.78E-02 4 P_Mix/Diag. 0.40E+00 1.4 0.15626983 -1085.0124559450 -1.67E-02 5 P_Mix/Diag. 0.40E+00 1.4 0.09341089 -1085.0224624078 -1.00E-02 6 DIIS/Diag. 0.54E-03 1.4 0.05561707 -1085.0284649946 -6.00E-03 7 DIIS/Diag. 0.29E-03 1.4 0.00008381 -1085.0374689592 -9.00E-03 8 DIIS/Diag. 0.14E-03 1.4 0.00013421 -1085.0374690275 -6.83E-08 9 DIIS/Diag. 0.12E-03 1.4 0.00008929 -1085.0374690237 3.90E-09 10 DIIS/Diag. 0.15E-04 1.4 0.00001599 -1085.0374690529 -2.92E-08 11 DIIS/Diag. 0.69E-05 1.4 0.00000838 -1085.0374690533 -3.70E-10 *** SCF run converged in 11 steps *** Electronic density on regular grids: -503.9999994794 0.0000005206 Core density on regular grids: 503.9999999832 -0.0000000168 Total charge density on r-space grids: 0.0000005039 Total charge density g-space grids: 0.0000005039 Overlap energy of the core charge distribution: 0.00000178850883 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 816.92898759358343 Hartree energy: 1169.58132539277221 Exchange-correlation energy: -265.21472231341522 Dispersion energy: -0.27424001461107 Total energy: -1085.03746905326557 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.037469053265568 Number of electrons: 504 Number of occupied orbitals: 252 Number of molecular orbitals: 252 Number of orbital functions: 2520 Number of independent orbital functions: 2520 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.3 0.59683924 -1084.9047467535 -1.08E+03 2 P_Mix/Diag. 0.40E+00 1.4 0.35804466 -1084.9593237244 -5.46E-02 3 P_Mix/Diag. 0.40E+00 1.4 0.21284295 -1084.9925206706 -3.32E-02 4 P_Mix/Diag. 0.40E+00 1.4 0.12705399 -1085.0124568568 -1.99E-02 5 P_Mix/Diag. 0.40E+00 1.4 0.07575003 -1085.0244172819 -1.20E-02 6 DIIS/Diag. 0.39E-03 1.5 0.04500307 -1085.0315933931 -7.18E-03 7 DIIS/Diag. 0.24E-03 1.4 0.00008325 -1085.0423590456 -1.08E-02 8 DIIS/Diag. 0.14E-03 1.4 0.00012385 -1085.0423591199 -7.43E-08 9 DIIS/Diag. 0.13E-03 1.4 0.00009209 -1085.0423590992 2.07E-08 10 DIIS/Diag. 0.14E-04 1.4 0.00001805 -1085.0423591530 -5.38E-08 11 DIIS/Diag. 0.11E-04 1.4 0.00001215 -1085.0423591534 -4.53E-10 12 DIIS/Diag. 0.64E-05 1.4 0.00000444 -1085.0423591536 -1.51E-10 *** SCF run converged in 12 steps *** Electronic density on regular grids: -503.9999992140 0.0000007860 Core density on regular grids: 503.9999999832 -0.0000000168 Total charge density on r-space grids: 0.0000007692 Total charge density g-space grids: 0.0000007692 Overlap energy of the core charge distribution: 0.00000179292074 Self energy of the core charge distribution: -2806.05882150010393 Core Hamiltonian energy: 816.97982642639386 Hartree energy: 1169.54153391262071 Exchange-correlation energy: -265.23053575571748 Dispersion energy: -0.27436402971290 Total energy: -1085.04235915359914 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1085.042359153599136 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 40 Number of independent orbital functions: 40 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.00000037 -17.2037875316 -1.72E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -8.0000001773 -0.0000001773 Core density on regular grids: 7.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000001775 Total charge density g-space grids: -0.0000001775 Overlap energy of the core charge distribution: 0.00000019606246 Self energy of the core charge distribution: -44.54061621428736 Core Hamiltonian energy: 13.05349674827913 Hartree energy: 18.51588613127152 Exchange-correlation energy: -4.23252596258032 Dispersion energy: -0.00002843036934 Total energy: -17.20378753162391 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.203787531623910 ------------------------------------------------ | BOX 1 | ------------------------------------------------ ******************************************************************************** Average Energy [Hartrees]: -1085.04223205 Average number of molecules: 63.00000000 Average Volume [angstroms**3]: 2579.876452 -------------------------------------------------------------------------------- Quickstep Moves Attempted Accepted Percent 4 1 25.000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Move Data for Molecule Type 1 -------------------------------------------------------------------------------- Conformational Moves Attempted Accepted Percent 9 2 22.222 Bond Changes Attempted Accepted Percent 5 2 40.000 -------------------------------------------------------------------------------- Angle Changes Attempted Accepted Percent 4 0 0.000 -------------------------------------------------------------------------------- Conformational Moves Rejected BecauseBox Was Empty: 0 ------------------------------------------------------------------------------- Translation Moves Attempted Accepted Percent 12 1 8.333 -------------------------------------------------------------------------------- Rotation Moves Attempted Accepted Percent 11 1 9.091 -------------------------------------------------------------------------------- Biased Move Data -------------------------------------------------------------------------------- Bond Changes Attempted Accepted Percent 5 5 100.000 -------------------------------------------------------------------------------- Angle Changes Attempted Accepted Percent 4 4 100.000 -------------------------------------------------------------------------------- Translation Moves Attempted Accepted Percent 12 8 66.667 -------------------------------------------------------------------------------- Rotation Moves Attempted Accepted Percent 11 5 45.455 -------------------------------------------------------------------------------- ******************************************************************************** ------------------------------------------------ | BOX 2 | ------------------------------------------------ ******************************************************************************** Average Energy [Hartrees]: -17.20378753 Average number of molecules: 1.00000000 Average Volume [angstroms**3]: 2579.876452 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Move Data for Molecule Type 1 -------------------------------------------------------------------------------- Swap Moves into this box Attempted Empty Percent 1 0 0.000 Growths Attempted Sucessful Percent 1 1 100.000 Total Attempted Accepted Percent 1 0 0.000 ------------------------------------------------------------------------------- Biased Move Data -------------------------------------------------------------------------------- ******************************************************************************** ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER CPU GPU GPU% number of processed stacks 189279 0 0.0 matmuls inhomo. stacks 0 0 0.0 matmuls total 15340831 0 0.0 flops 9 x 9 x 4 25272 0 0.0 flops 9 x 9 x 8 168480 0 0.0 flops 9 x 22 x 4 20592 0 0.0 flops 22 x 9 x 4 20592 0 0.0 flops 9 x 12 x 9 261996768 0 0.0 flops 9 x 16 x 9 5239935360 0 0.0 flops 9 x 22 x 8 164736 0 0.0 flops 22 x 9 x 8 164736 0 0.0 flops 22 x 22 x 4 50336 0 0.0 flops 9 x 9 x 24 204882048 0 0.0 flops 9 x 9 x 28 2252341728 0 0.0 flops 22 x 12 x 9 342334080 0 0.0 flops 9 x 12 x 22 342334080 0 0.0 flops 9 x 9 x 32 19930966272 0 0.0 flops 22 x 16 x 9 6846681600 0 0.0 flops 9 x 16 x 22 6846681600 0 0.0 flops 22 x 22 x 8 302016 0 0.0 flops 22 x 9 x 24 266492160 0 0.0 flops 9 x 22 x 24 263831040 0 0.0 flops 22 x 9 x 28 2920934016 0 0.0 flops 9 x 22 x 28 2910267360 0 0.0 flops 22 x 12 x 22 435507072 0 0.0 flops 22 x 9 x 32 25854732288 0 0.0 flops 9 x 22 x 32 25744561920 0 0.0 flops 22 x 16 x 22 8710141440 0 0.0 flops 22 x 22 x 24 343276032 0 0.0 flops 22 x 22 x 28 3771521600 0 0.0 flops 22 x 22 x 32 33376082432 0 0.0 flops total 146866417656 0 0.0 marketing flops 290056217600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 20 0.000 MP_Bcast 3701 0.062 236629. 14079.81 MP_Allreduce 9903 1.162 6075. 51.78 MP_Gather 40 0.004 1792. 19.91 MP_Sync 117 0.021 MP_Alltoall 2575 5.902 1861415. 812.09 MP_ISendRecv 26712 0.046 8640. 5006.33 MP_Wait 37996 1.833 MP_comm_split 101 0.050 MP_ISend 9548 0.140 128972. 8808.47 MP_IRecv 9548 0.015 128771. 80888.73 MP_Recv 62 0.005 506560. 5816.06 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2.5.1, the CP2K developers group (2014). CP2K is freely available from http://www.cp2k.org/ . Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. http://dx.doi.org/10.1002/wcms.1159 Grimme, S. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006). Semiempirical GGA-type density functional constructed with a long-range dispersion correction. http://dx.doi.org/10.1002/jcc.20495 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. http://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. http://dx.doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. http://dx.doi.org/10.1002/jcc.10385 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.doi.org/10.1103/PhysRevB.54.1703 BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR. http://dx.doi.org/10.1103/PhysRevA.38.3098 LEE, CT; YANG, WT; PARR, RG. PHYSICAL REVIEW B, 37 (2), 785-789 (1988). DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY. http://dx.doi.org/10.1103/PhysRevB.37.785 Ewald, PP. ANNALEN DER PHYSIK, 369 (3), 253-287 (1921). Die Berechnung optischer und elektrostatischer Gitterpotentiale. http://dx.doi.org/10.1002/andp.19213690304 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.090 0.101 118.581 118.592 mc_run_ensemble 1 2.0 0.053 0.061 117.644 117.664 qs_energies_scf 10 3.6 0.009 0.011 114.092 114.198 scf_env_do_scf 10 4.6 0.002 0.003 111.102 111.214 scf_env_do_scf_inner_loop 101 5.6 0.009 0.013 111.098 111.210 eigensolver 101 6.6 0.002 0.004 84.876 84.882 cp_fm_syevd 101 7.6 25.913 79.723 79.670 79.723 cp_fm_syevd_base 101 8.7 53.723 78.568 53.723 78.568 mc_Quickstep_move 4 3.0 0.022 0.023 60.762 60.762 mc_ge_swap_move 1 3.0 0.073 0.096 15.991 15.992 qs_ks_update_qs_env 101 6.6 0.001 0.002 14.453 14.505 qs_ks_build_kohn_sham_matrix 101 7.6 0.021 0.023 14.404 14.456 fft_wrap_pw1pw2 1777 10.6 0.017 0.020 8.345 8.413 qs_rho_update_rho 111 6.7 0.001 0.002 8.007 8.028 calculate_rho_elec 111 7.7 3.500 3.733 8.006 8.027 fft_wrap_pw1pw2_140 1141 11.6 0.438 0.482 7.753 7.813 fft3d_ps 1777 12.6 2.024 2.485 7.239 7.337 sum_up_and_integrate 101 8.6 0.044 0.051 7.269 7.323 integrate_v_rspace 101 9.6 3.479 3.690 7.225 7.277 qs_vxc_create 101 8.6 0.004 0.005 6.222 6.258 xc_vxc_pw_create 101 9.6 0.177 0.195 6.219 6.254 cp_fm_cholesky_restore 303 7.6 4.944 5.109 4.944 5.109 rs_pw_transfer 858 10.6 0.010 0.012 4.074 4.282 density_rs2pw 111 8.7 0.004 0.006 3.661 3.849 xc_rho_set_and_dset_create 101 10.6 0.130 0.162 2.961 3.136 qs_diis_b_step 91 6.6 0.014 0.016 3.098 3.112 potential_pw2rs 101 10.6 0.008 0.012 2.975 2.980 yz_to_x 636 13.4 2.603 2.787 2.603 2.787 x_to_yz 717 13.8 2.429 2.491 2.429 2.491 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2015-07-06 15:47:43.205 ***** ** *** *** ** PROGRAM RAN ON c467-503.stampede.tacc.utexas. ** **** ****** PROGRAM RAN BY root ***** ** ** ** ** PROGRAM PROCESS ID 84522 **** ** ******* ** PROGRAM STOPPED IN /work/02994/hgchem/Kcompile/cp2k-2.5. 1/tests/MC/regtest/newregtest/GEMC_NV T TACC: Shutdown complete. Exiting.