[molpro-user] {SPAM}? A question about the parallelization of SAPT in molpro 2009
cong.wang
cong.wang at helsinki.fi
Wed Jan 27 18:14:15 GMT 2010
Dear everyone,
Excuse me,
I tried to run a DF-DFT-SAPT calculation by 4- or 32- processors. The
monomer calculations are rather linear scaled, while the
transformation of atomic integrals and response seem to be independent
of number of processors. Do I need any special setup for this type of
job? Part of the output files are in the end of this letter. (This is
only a testing run, the basis set is not justified in any sense) If
you need any other information, please let me known
Best regards
Cong Wang
Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND
4 processor case
cpu : Opteron 2600.000 MHz
FC : /v/linux26_x86_64/opt/pathscale/3.1/bin/pathf90
FCVERSION : 3.1
BLASLIB :
id : cscfi
Nodes nprocs
c427 4
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 0 Microseconds, Broadcast
speed= 0 MB/sec
default implementation of scratch files=sf
memory,480,m
symmetry,nosym
geomtyp=xyz
geometry={
61
title
He 0., 0., 0.
C 0.000000 -1.240245 3.339186
C 1.179544 -0.383257 3.339186
C 0.728998 1.003380 3.339186
C -0.728998 1.003380 3.339186
C -1.179544 -0.383257 3.339186
C 2.609040 2.350790 0.595879
C 1.429496 3.207778 0.595879
C 0.700498 2.970913 1.836125
C 1.429496 1.967533 2.602639
C 2.609040 1.584276 1.836125
C -1.429496 3.207778 0.595879
C -2.609040 2.350790 0.595879
C -2.609040 1.584276 1.836125
C -1.429496 1.967533 2.602639
C -0.700498 2.970913 1.836125
C -3.492517 -0.368274 0.595879
C -3.041972 -1.754910 0.595879
C -2.312974 -1.991776 1.836125
C -2.312974 -0.751531 2.602639
C -3.041972 0.251849 1.836125
C -0.728998 -3.435384 0.595879
C 0.728998 -3.435384 0.595879
C 1.179544 -2.815261 1.836125
C 0.000000 -2.432004 2.602639
C -1.179544 -2.815261 1.836125
C 3.041972 -1.754910 0.595879
C 3.492517 -0.368274 0.595879
C 3.041972 0.251849 1.836125
C 2.312974 -0.751531 2.602639
C 2.312974 -1.991776 1.836125
C 3.041972 -0.251849 -1.836125
C 2.312974 0.751531 -2.602639
C 2.312974 1.991776 -1.836125
C 3.041972 1.754910 -0.595879
C 3.492517 0.368274 -0.595879
C 1.179544 2.815261 -1.836125
C 0.000000 2.432004 -2.602639
C -1.179544 2.815261 -1.836125
C -0.728998 3.435384 -0.595879
C 0.728998 3.435384 -0.595879
C -2.312974 1.991776 -1.836125
C -2.312974 0.751531 -2.602639
C -3.041972 -0.251849 -1.836125
C -3.492517 0.368274 -0.595879
C -3.041972 1.754910 -0.595879
C -2.609040 -1.584276 -1.836125
C -1.429496 -1.967533 -2.602639
C -0.700498 -2.970913 -1.836125
C -1.429496 -3.207778 -0.595879
C -2.609040 -2.350790 -0.595879
C 0.700498 -2.970913 -1.836125
C 1.429496 -1.967533 -2.602639
C 2.609040 -1.584276 -1.836125
C 2.609040 -2.350790 -0.595879
C 1.429496 -3.207778 -0.595879
C 0.728998 -1.003380 -3.339186
C -0.728998 -1.003380 -3.339186
C -1.179544 0.383257 -3.339186
C 0.000000 1.240245 -3.339186
C 1.179544 0.383257 -3.339186
}
basis={
set,orbital
default,STO-3G
set,jkfit
default,avdz/mp2fit
set,mp2fit
default,vdz/mp2fit}
!monomer A
dummy,1
{ks,pbe;asymp,0.0749; orbital,2101.2}
sapt;monomerA
!monomer B
dummy,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61
{ks,pbe;asymp,0.3243; orbital,2102.2}
sapt;monomerB
!interaction contributions
{sapt;intermol,ca=2101.2,cb=2102.2,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
..........
SORT1 READ 717381980. AND WROTE 95018474. INTEGRALS IN 276
RECORDS. CPU TIME: 37.89 SEC, REAL TIME: 42.38 SEC
SORT2 READ 380196893. AND WROTE 1032919426. INTEGRALS IN 6104
RECORDS. CPU TIME: 6.55 SEC, REAL TIME: 9.61 SEC
Node minimum: 258212812. Node maximum: 258246901. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 6.87 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 119.63 119.20
REAL TIME * 141.92 SEC
DISK USED * 6.09 GB
GA USED * 0.06 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
.......
!RKS STATE 1.1 Energy -2255.809189344940
Nuclear energy 8298.46383083
One-electron energy -19602.39953327
Two-electron energy 9370.86277417
Density functional -322.73626108
PBEX=-309.78905815 PBEC= -12.94720293
Virial quotient -1.01672246
!RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000001 -0.00000001 -0.00000003
..............
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 5 3.27 700 1000 1800
1801 2101
GEOM BASIS GRID
GRID RKS
PROGRAMS * TOTAL KS INT
CPU TIMES * 314.99 195.35 119.20
REAL TIME * 403.14 SEC
DISK USED * 6.09 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
PROGRAM * SAPT
Fix monomer properties
......
Nuclear attraction integrals written to record: 1001.3
Occupied orbitals of monomer A: 180
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 5 3.27 700 1000 1800
1801 2101
GEOM BASIS GRID
GRID RKS
PROGRAMS * TOTAL SAPT KS INT
CPU TIMES * 315.01 0.01 195.35 119.20
REAL TIME * 403.51 SEC
DISK USED * 6.09 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
.....
Contracted 2-electron integrals neglected if value below 1.0E-11
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 5 3.27 700 1000 1800
1801 2101
GEOM BASIS GRID
GRID RKS
PROGRAMS * TOTAL INT SAPT KS INT
CPU TIMES * 316.33 1.29 0.01 195.35 119.20
REAL TIME * 405.46 SEC
DISK USED * 6.09 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
Orbital energies:
1.1 2.1 3.1
-0.837129 -0.069147 -0.051563
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 6 6.95 700 1000 1800
1801 2101 2102
GEOM BASIS GRID
GRID RKS RKS
PROGRAMS * TOTAL KS INT SAPT KS INT
CPU TIMES * 463.38 147.04 1.29 0.01 195.35 119.20
REAL TIME * 597.75 SEC
DISK USED * 6.09 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
PROGRAM * SAPT
Fix monomer properties
Geometry for monomer B:
1
HE 2.00 0.00000000 0.00000000 0.00000000
Nuclear attraction integrals written to record: 1002.3
Occupied orbitals of monomer B: 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 6 6.95 700 1000 1800
1801 2101 2102
GEOM BASIS GRID
GRID RKS RKS
PROGRAMS * TOTAL SAPT KS INT SAPT
KS INT
CPU TIMES * 463.39 0.01 147.04 1.29 0.01
195.35 119.20
REAL TIME * 597.80 SEC
DISK USED * 6.09 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
...
PROGRAM * SAPT Authors: A. Hesselmann, G. Jansen, 2003
(Calculation of intermolecular interaction energy contributions
for single-determinant wave-functions)
Monomer A wave function in record 2101.2
Monomer A electrostatic potential in record 1001.3
Monomer B wave function in record 2102.2
Monomer B electrostatic potential in record 1002.3
Overlap matrix in record 1000.3
Factor for nonlocal exchange: 0.000000
Factor for VWN correlation in ALDA kernel: 1.000000
Print factor: 0
Density fitting level: 3
Level of calculation: 3
CPKS solver: 0
Occupied space for monomer A: 180
Virtual space for monomer A: 121
Occupied space for monomer B: 1
Virtual space for monomer B: 300
Memory available: 479999900 words
Approximate memory needed for (P|fxc|ia): 21017824 words
Approximate memory needed for E2disp: 79045291 words
Approximate memory needed for E2exch-disp: 27545343 words
Transform atomic integrals
==========================
J/K matrices for monomer A
J/K matrices for monomer B
W matrix for monomer A
W matrix for monomer B
CPU time for integrals: 6197.17 sec
Response calculations
---------------------
Norm: COULOMB
Computing (ia|fxc|P) integrals...
XC-Kernel density threshold for (ia|fxc|P): 0.10000000E-07
XC-Kernel density threshold for (P|fxc|Q): 0.10000000E-05
Grid points per batch: 128
Number of grid points = 326494
center = 1 time= 33.88 sec
center = 2 time= 668.87 sec
center = 3 time= 564.95 sec
center = 4 time= 553.15 sec
center = 5 time= 552.86 sec
center = 6 time= 565.60 sec
center = 7 time= 586.55 sec
center = 8 time= 554.23 sec
center = 9 time= 509.67 sec
center = 10 time= 570.37 sec
center = 11 time= 584.02 sec
center = 12 time= 559.13 sec
center = 13 time= 586.21 sec
center = 14 time= 579.16 sec
center = 15 time= 570.11 sec
center = 16 time= 513.41 sec
center = 17 time= 580.01 sec
center = 18 time= 556.14 sec
center = 19 time= 551.50 sec
center = 20 time= 557.40 sec
center = 21 time= 483.41 sec
center = 22 time= 580.89 sec
center = 23 time= 585.04 sec
center = 24 time= 583.41 sec
center = 25 time= 612.45 sec
center = 26 time= 585.47 sec
center = 27 time= 554.62 sec
center = 28 time= 582.05 sec
center = 29 time= 481.85 sec
center = 30 time= 553.39 sec
center = 31 time= 552.21 sec
center = 32 time= 477.89 sec
center = 33 time= 551.87 sec
center = 34 time= 544.98 sec
center = 35 time= 554.48 sec
center = 36 time= 578.82 sec
center = 37 time= 579.14 sec
center = 38 time= 613.16 sec
center = 39 time= 582.29 sec
center = 40 time= 583.65 sec
center = 41 time= 582.50 sec
center = 42 time= 543.60 sec
center = 43 time= 549.31 sec
center = 44 time= 480.96 sec
center = 45 time= 577.68 sec
center = 46 time= 553.55 sec
center = 47 time= 581.08 sec
center = 48 time= 565.67 sec
center = 49 time= 506.89 sec
center = 50 time= 563.25 sec
center = 51 time= 592.15 sec
center = 52 time= 504.97 sec
center = 53 time= 564.61 sec
center = 54 time= 580.44 sec
center = 55 time= 588.54 sec
center = 56 time= 556.06 sec
center = 57 time= 559.14 sec
center = 58 time= 560.02 sec
center = 59 time= 561.48 sec
center = 60 time= 660.45 sec
center = 61 time= 565.28 sec
CPU time for (ia|fxc|P) integrals: 33816.24 sec
Norm: COULOMB
......
CPU time for (jb|fxc|P) integrals: 612.98 sec
E1pol
-----
Internuclear repulsion = 106.96227691
E1pol = -0.00024703
CPU time for E1pol: 0.05 sec
E1exch
------
E1exch = 0.00066319
CPU time for E1exch: 436.37 sec
E1exch(S2) = 0.00066368
CPU time for E1exch(S2): 513.36 sec
Calculate fitting coefficients for E2disp/E2exch-disp...
E2disp
------
Number of frequencies: 12
N^4 algorithm: 1
Norm: COULOMB
n freq weight
1 0.065543 0.131462
2 0.198912 0.136079
3 0.339454 0.145983
4 0.493145 0.162734
5 0.668179 0.189342
6 0.876976 0.231573
7 1.140281 0.301101
8 1.496606 0.424093
9 2.027799 0.669155
10 2.945905 1.266894
11 5.027339 3.439277
12 15.257052 30.601420
imaginary frequency = 0.065543 time = 2059.59 sec
imaginary frequency = 0.198912 time = 2055.58 sec
imaginary frequency = 0.339454 time = 2059.38 sec
imaginary frequency = 0.493145 time = 2058.75 sec
imaginary frequency = 0.668179 time = 2081.72 sec
imaginary frequency = 0.876976 time = 2097.40 sec
imaginary frequency = 1.140281 time = 2095.20 sec
imaginary frequency = 1.496606 time = 2093.24 sec
imaginary frequency = 2.027799 time = 2095.12 sec
imaginary frequency = 2.945905 time = 2094.46 sec
imaginary frequency = 5.027339 time = 2087.69 sec
imaginary frequency = 15.257052 time = 2081.93 sec
E2disp = -0.00000653
CPU time for (ia|jb) integrals: 19.87 sec
E2disp = -0.00001163
E2disp(unc) = -0.00001806
CPU time for E2disp: 29570.94 sec
*******************************
32 processor case
cpu : Opteron 2600.000 MHz
FC : /v/linux26_x86_64/opt/pathscale/3.1/bin/pathf90
FCVERSION : 3.1
BLASLIB :
id : cscfi
Nodes nprocs
c391 4
c430 4
c435 4
c438 4
c442 4
c447 4
c456 4
c502 4
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 0 Microseconds, Broadcast
speed= 0 MB/sec
default implementation of scratch files=sf
.......
SORT1 READ 717381980. AND WROTE 11480921. INTEGRALS IN 34
RECORDS. CPU TIME: 36.83 SEC, REAL TIME: 37.39 SEC
SORT2 READ 380196893. AND WROTE 1032919426. INTEGRALS IN 6176
RECORDS. CPU TIME: 7.19 SEC, REAL TIME: 7.98 SEC
Node minimum: 32256720. Node maximum: 32300751. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 6.87 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 61.59 59.95
REAL TIME * 64.67 SEC
DISK USED * 6.06 GB
GA USED * 0.06 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
.......
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 5 3.27 700 1000 1800
1801 2101
GEOM BASIS GRID
GRID RKS
PROGRAMS * TOTAL KS INT
CPU TIMES * 96.35 34.71 59.95
REAL TIME * 110.53 SEC
DISK USED * 6.06 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
......
Contracted 2-electron integrals neglected if value below 1.0E-11
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 5 3.27 700 1000 1800
1801 2101
GEOM BASIS GRID
GRID RKS
PROGRAMS * TOTAL INT SAPT KS INT
CPU TIMES * 97.69 1.12 0.09 34.71 59.95
REAL TIME * 112.11 SEC
DISK USED * 6.06 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
........
Final occupancy: 1
!RKS STATE 1.1 Energy -2.831241798250
Nuclear energy 0.00000000
One-electron energy -3.86336026
Two-electron energy 2.11100113
Density functional -1.07888267
PBEX=-1.03324555 PBEC=-0.04563712
Virial quotient -1.00296414
!RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Orbital energies:
1.1 2.1 3.1
-0.837129 -0.069147 -0.051563
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 6 6.95 700 1000 1800
1801 2101 2102
GEOM BASIS GRID
GRID RKS RKS
PROGRAMS * TOTAL KS INT SAPT KS INT
CPU TIMES * 128.14 30.45 1.12 0.09 34.71 59.95
REAL TIME * 151.81 SEC
DISK USED * 6.06 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
PROGRAM * SAPT
Fix monomer properties
Geometry for monomer B:
1
HE 2.00 0.00000000 0.00000000 0.00000000
Nuclear attraction integrals written to record: 1002.3
Occupied orbitals of monomer B: 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 6.88 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 1800 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER GRID ABASIS
2 6 6.95 700 1000 1800
1801 2101 2102
GEOM BASIS GRID
GRID RKS RKS
PROGRAMS * TOTAL SAPT KS INT SAPT
KS INT
CPU TIMES * 128.18 0.03 30.45 1.12 0.09
34.71 59.95
REAL TIME * 151.86 SEC
DISK USED * 6.06 GB
SF USED * 0.36 MB
GA USED * 19.90 MB (max) 10.45 MB (current)
**********************************************************************************************************************************
PROGRAM * SAPT Authors: A. Hesselmann, G. Jansen, 2003
(Calculation of intermolecular interaction energy contributions
for single-determinant wave-functions)
Monomer A wave function in record 2101.2
Monomer A electrostatic potential in record 1001.3
Monomer B wave function in record 2102.2
Monomer B electrostatic potential in record 1002.3
Overlap matrix in record 1000.3
Factor for nonlocal exchange: 0.000000
Factor for VWN correlation in ALDA kernel: 1.000000
Print factor: 0
Density fitting level: 3
Level of calculation: 3
CPKS solver: 0
Occupied space for monomer A: 180
Virtual space for monomer A: 121
Occupied space for monomer B: 1
Virtual space for monomer B: 300
Memory available: 479999900 words
Approximate memory needed for (P|fxc|ia): 21017824 words
Approximate memory needed for E2disp: 79045291 words
Approximate memory needed for E2exch-disp: 27545343 words
Transform atomic integrals
==========================
J/K matrices for monomer A
J/K matrices for monomer B
W matrix for monomer A
W matrix for monomer B
CPU time for integrals: 8021.88 sec
Response calculations
---------------------
Norm: COULOMB
Computing (ia|fxc|P) integrals...
XC-Kernel density threshold for (ia|fxc|P): 0.10000000E-07
XC-Kernel density threshold for (P|fxc|Q): 0.10000000E-05
Grid points per batch: 128
Number of grid points = 326494
center = 1 time= 36.69 sec
center = 2 time= 755.00 sec
center = 3 time= 628.91 sec
center = 4 time= 615.97 sec
center = 5 time= 616.48 sec
center = 6 time= 645.24 sec
center = 7 time= 659.22 sec
center = 8 time= 618.54 sec
center = 9 time= 568.22 sec
center = 10 time= 636.63 sec
center = 11 time= 667.43 sec
center = 12 time= 625.48 sec
center = 13 time= 656.63 sec
center = 14 time= 649.95 sec
center = 15 time= 643.83 sec
center = 16 time= 580.38 sec
center = 17 time= 651.75 sec
center = 18 time= 628.49 sec
center = 19 time= 622.35 sec
center = 20 time= 632.81 sec
center = 21 time= 555.41 sec
center = 22 time= 659.35 sec
center = 23 time= 657.05 sec
center = 24 time= 659.73 sec
center = 25 time= 696.83 sec
center = 26 time= 670.96 sec
center = 27 time= 626.86 sec
center = 28 time= 657.46 sec
center = 29 time= 544.43 sec
center = 30 time= 630.63 sec
.......
CPU time for (ia|fxc|P) integrals: 38301.36 sec
Norm: COULOMB
Computing (jb|fxc|P) integrals...
XC-Kernel density threshold for (ia|fxc|P): 0.10000000E-07
XC-Kernel density threshold for (P|fxc|Q): 0.10000000E-05
Grid points per batch: 128
...
CPU time for (jb|fxc|P) integrals: 681.49 sec
....
imaginary frequency = 0.065543 time = 2215.33 sec
imaginary frequency = 0.198912 time = 2222.61 sec
imaginary frequency = 0.339454 time = 2214.21 sec
imaginary frequency = 0.493145 time = 2221.17 sec
imaginary frequency = 0.668179 time = 2212.93 sec
imaginary frequency = 0.876976 time = 2211.71 sec
imaginary frequency = 1.140281 time = 2211.73 sec
imaginary frequency = 1.496606 time = 2212.64 sec
imaginary frequency = 2.027799 time = 2210.30 sec
imaginary frequency = 2.945905 time = 2210.64 sec
imaginary frequency = 5.027339 time = 2210.59 sec
imaginary frequency = 15.257052 time = 2205.98 sec
E2disp = -0.00000653
CPU time for (ia|jb) integrals: 31.27 sec
E2disp = -0.00001163
E2disp(unc) = -0.00001806
CPU time for E2disp: 31583.91 sec
Induction B->A
--------------
E2ind[B->A](unc) = -0.00004910 ( -0.49098856E-04)
E2ind[B->A] = -0.00004960 ( -0.49595332E-04)
Induction A->B
--------------
E2ind[A->B](unc) = -0.00005816 ( -0.58161622E-04)
E2ind[A->B] = -0.00005838 ( -0.58379726E-04)
E2ind
-----
E2ind = -0.00010798
CPU time for E2ind: 549.91 sec
E2exch-disp
-----------
CPU time for terms 1-5: 161.80 sec
CPU time for terms 6-8: 773.28 sec
CPU time for terms 9-12: 0.66 sec
E2exch-disp(unc) = 0.00001716
E2exch-disp = 0.00001099
CPU time for E2exch-disp: 936.98 sec
E2exch-ind
----------
E2exch-ind(A<-B) = 0.00004954
E2exch-ind(B<-A) = 0.00005831
E2exch-ind = 0.00010785
CPU time for E2exch-ind: 15596.32 sec
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