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cp2k/docs/methods/sampling/GEMC_NVT_box1.out
Ole Schütt 03c4f52a6f Manual: Migrate howto:gemc from wiki
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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).
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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
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**** **** ****** ** 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.
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