[molpro-user] DF-DFT-SAPT calculation crash, " catastrophic failure in grid_get_neighbour"
cong.wang
cong.wang at helsinki.fi
Wed May 13 08:32:05 BST 2009
Dear everyone,
Hello,
I try to run a DF-PBE-SAPT calculation on He at C60 with cc-pVDZ basis
set, and the calculation terminates at " catastrophic failure in
grid_get_neighbour
" What is the reason for that and how to fix this problem? Thank you very much
Here is the input:
**********************************
memory,200,m
geomtyp=xyz
geometry={nosym
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,vdz
set,jkfit
default,avtz/mp2fit
set,mp2fit
default,vtz/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=$ca,cb=$cb,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
***************************************************************************************
Here is the output
*******************************************
==============
MOLPRO env is:
MOLPRO_BLASLIB=acml
MOLPRO_CACHE=0012288
MOLPRO_COMPILER=path
MOLPRO_EXECUTABLE=molprop_2006_1_i8_x86_64_mpi
MOLPRO_FLOPDGM=004231
MOLPRO_FLOPDGV=001962
MOLPRO_FLOPMXM=002783
MOLPRO_FLOPMXV=001485
MOLPRO_FULLPATH=/v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
MOLPRO_GA_MEMORY=16000000
MOLPRO_LOG=/wrk/cowang/molpro/HeC60/631gd/pbe/sapt.log
MOLPRO_MAX_MEMORY=200173002
MOLPRO_MEMMAX=4611686018427387900
MOLPRO_MEMORY=7272727
MOLPRO_MINDGC=0004
MOLPRO_MINDGL=0004
MOLPRO_MINDGM=0011
MOLPRO_MINDGR=0001
MOLPRO_MINDGV=0033
MOLPRO_MPPLAT=000013
MOLPRO_MPPSPEED=000615
MOLPRO_MXMBLK=0064
MOLPRO_MXMBLN=0064
MOLPRO_OUTPUT=/wrk/cowang/molpro/HeC60/631gd/pbe/sapt.out
MOLPRO_PWD=/wrk/cowang/molpro/HeC60/631gd/pbe
MOLPRO_SCR=/wrk/cowang/molpro-run
MOLPRO_UNROLL=2
MPI_IC_ORDER=vapi:udapl:itapi:TCP
MPI_ROOT=/opt/hpmpi
PARA_ARCH=MPI
==============
Limits are:
core file size (blocks, -c) 0
data seg size (kbytes, -d) unlimited
file size (blocks, -f) unlimited
pending signals (-i) 1024
max locked memory (kbytes, -l) 32
max memory size (kbytes, -m) 2000000
open files (-n) 4096
pipe size (512 bytes, -p) 8
POSIX message queues (bytes, -q) 819200
stack size (kbytes, -s) unlimited
cpu time (seconds, -t) unlimited
max user processes (-u) 35839
virtual memory (kbytes, -v) unlimited
file locks (-x) unlimited
==============
mpirundummy got the following line for mpirun:
-machinefile /wrk/cowang/molpro/HeC60/631gd/pbe/molpro.machines -np 8
/v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
LSB_HOSTS is c278 c278 c278 c278 c343 c343 c343 c343
total cores is 8
APPFILE is:
-h c278 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c278 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c278 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c278 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c343 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c343 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c343 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
-h c343 -np 1 /v/linux26_x86_64/appl/chem/molpro/molpro2006.1_p151/bin/molprop_2006_1_i8_x86_64_mpi.exe
==============
executing /opt/hpmpi/bin/mpirun -v -prot -e MPI_RDMA_NENVELOPE=16 -e
MPI_RDMA_NFRAGMENT=6 -e MPI_RDMA_NONESIDED=16 -e
MPI_IC_ORDER=vapi:udapl:itapi:TCP -e MPIRUN_SYSTEM_OPTIONS=-subnet
10.0.0.0 -e MPI_FLAGS=D,f -e MPI_GLOBMEMSIZE=33554432 -f
/wrk/cowang/molpro/HeC60/631gd/pbe/molpro.appfile
==============
Parsing application description...
Identifying hosts...
Spawning processes...
mpid: SHM INFO: ranks starting at 0 total size 4198400 frag size
3637248 shmalloc size 524288 nenv 8
mpid: SHM INFO: ranks starting at 4 total size 4198400 frag size
3637248 shmalloc size 524288 nenv 8
Process layout for world 0 is as follows:
mpirun: proc 28448
daemon proc 28451 on host 10.31.1.38
rank 0: proc 28459
rank 1: proc 28460
rank 2: proc 28461
rank 3: proc 28462
daemon proc 19434 on host 10.31.1.103
rank 4: proc 19441
rank 5: proc 19442
rank 6: proc 19443
rank 7: proc 19444
Host 0 -- ip 10.31.1.38 -- ranks 0 - 3
Host 1 -- ip 10.31.1.103 -- ranks 4 - 7
host | 0 1
======|===========
0 : SHM VAPI
1 : VAPI SHM
ARMCI configured for 2 cluster nodes. Network protocol is 'TCP/IP Sockets'.
MPP nodes nproc
c278 4
c343 4
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 16.0 MW (determined by -G option)
Primary working directories: /wrk/cowang/molpro-run
Secondary working directories: /wrk/cowang/molpro-run
CPU=Opteron 2600.398:2600.398:2600.398:2600.398 MHz
MPP tuning parameters: Latency= 13 Microseconds, Broadcast
speed= 615 MB/sec
default implementation of scratch files=ga
***,
memory,200,m
geomtyp=xyz
geometry={nosym
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,vdz
set,jkfit
default,avtz/mp2fit
set,mp2fit
default,vtz/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=$ca,cb=$cb,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
Variables initialized (517), CPU time= 0.01 sec
Commands initialized (293), CPU time= 0.02 sec, 437 directives.
Default parameters read. Elapsed time= 0.75 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2006.1 linked 6 Mar 2008 11:34:13
**********************************************************************************************************************************
LABEL *
Linux-2.6.9-42.7sp.XCsmp/c278(x86_64) 64 bit mpp version (path/acml)
DATE: 12-May-09 TIME: 15:20:49
**********************************************************************************************************************************
Patch level: 151
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
Variable memory set to 200000000 words, buffer space 230000 words
SETTING BASIS = VDZ
Dummy atoms: HE
Recomputing integrals since basis changed
Using spherical harmonics
Library entry HE S cc-pVDZ selected for orbital group 1
Library entry HE P cc-pVDZ selected for orbital group 1
Library entry C S cc-pVDZ selected for orbital group 2
Library entry C P cc-pVDZ selected for orbital group 2
Library entry C D cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 HE 0.00 0.000000000 0.000000000 0.000000000
2 C 6.00 0.000000000 -2.343723209 6.310146565
3 C 6.00 2.229014951 -0.724250713 6.310146565
4 C 6.00 1.377606466 1.896113262 6.310146565
5 C 6.00 -1.377606466 1.896113262 6.310146565
6 C 6.00 -2.229014951 -0.724250713 6.310146565
7 C 6.00 4.930370693 4.442348957 1.126048032
8 C 6.00 2.701355742 6.061821452 1.126048032
9 C 6.00 1.323749276 5.614211506 3.469773131
10 C 6.00 2.701355742 3.718098243 4.918274557
11 C 6.00 4.930370693 2.993847530 3.469773131
12 C 6.00 -2.701355742 6.061821452 1.126048032
13 C 6.00 -4.930370693 4.442348957 1.126048032
14 C 6.00 -4.930370693 2.993847530 3.469773131
15 C 6.00 -2.701355742 3.718098243 4.918274557
16 C 6.00 -1.323749276 5.614211506 3.469773131
17 C 6.00 -6.599900140 -0.695936949 1.126048032
18 C 6.00 -5.748493545 -3.316299035 1.126048032
19 C 6.00 -4.370887079 -3.763910871 3.469773131
20 C 6.00 -4.370887079 -1.420187662 4.918274557
21 C 6.00 -5.748493545 0.475925600 3.469773131
22 C 6.00 -1.377606466 -6.491934426 1.126048032
23 C 6.00 1.377606466 -6.491934426 1.126048032
24 C 6.00 2.229014951 -5.320071876 3.469773131
25 C 6.00 0.000000000 -4.595821163 4.918274557
26 C 6.00 -2.229014951 -5.320071876 3.469773131
27 C 6.00 5.748493545 -3.316299035 1.126048032
28 C 6.00 6.599900140 -0.695936949 1.126048032
29 C 6.00 5.748493545 0.475925600 3.469773131
30 C 6.00 4.370887079 -1.420187662 4.918274557
31 C 6.00 4.370887079 -3.763910871 3.469773131
32 C 6.00 5.748493545 -0.475925600 -3.469773131
33 C 6.00 4.370887079 1.420187662 -4.918274557
34 C 6.00 4.370887079 3.763910871 -3.469773131
35 C 6.00 5.748493545 3.316299035 -1.126048032
36 C 6.00 6.599900140 0.695936949 -1.126048032
37 C 6.00 2.229014951 5.320071876 -3.469773131
38 C 6.00 0.000000000 4.595821163 -4.918274557
39 C 6.00 -2.229014951 5.320071876 -3.469773131
40 C 6.00 -1.377606466 6.491934426 -1.126048032
41 C 6.00 1.377606466 6.491934426 -1.126048032
42 C 6.00 -4.370887079 3.763910871 -3.469773131
43 C 6.00 -4.370887079 1.420187662 -4.918274557
44 C 6.00 -5.748493545 -0.475925600 -3.469773131
45 C 6.00 -6.599900140 0.695936949 -1.126048032
46 C 6.00 -5.748493545 3.316299035 -1.126048032
47 C 6.00 -4.930370693 -2.993847530 -3.469773131
48 C 6.00 -2.701355742 -3.718098243 -4.918274557
49 C 6.00 -1.323749276 -5.614211506 -3.469773131
50 C 6.00 -2.701355742 -6.061821452 -1.126048032
51 C 6.00 -4.930370693 -4.442348957 -1.126048032
52 C 6.00 1.323749276 -5.614211506 -3.469773131
53 C 6.00 2.701355742 -3.718098243 -4.918274557
54 C 6.00 4.930370693 -2.993847530 -3.469773131
55 C 6.00 4.930370693 -4.442348957 -1.126048032
56 C 6.00 2.701355742 -6.061821452 -1.126048032
57 C 6.00 1.377606466 -1.896113262 -6.310146565
58 C 6.00 -1.377606466 -1.896113262 -6.310146565
59 C 6.00 -2.229014951 0.724250713 -6.310146565
60 C 6.00 0.000000000 2.343723209 -6.310146565
61 C 6.00 2.229014951 0.724250713 -6.310146565
Bond lengths in Bohr (Angstrom)
2- 3 2.755213026 2- 6 2.755213026 2-25 2.647499364 3- 4
2.755213925 3-30 2.647499222
(1.457996049) (1.457996049) (1.400996430)
(1.457996525) (1.400996355)
4- 5 2.755212932 4-10 2.647498650 5- 6 2.755213925 5-15
2.647498650 6-20 2.647499222
(1.457996000) (1.400996052) (1.457996525)
(1.400996052) (1.400996355)
7- 8 2.755213026 7-11 2.755213915 7-35 2.647498841 8- 9
2.755213527 8-41 2.647498064
(1.457996049) (1.457996520) (1.400996153)
(1.457996314) (1.400995742)
9-10 2.755213506 9-16 2.647498551 10-11 2.755213809 11-29
2.647499924 12-13 2.755213026
(1.457996303) (1.400996000) (1.457996464)
(1.400996726) (1.457996049)
12-16 2.755213527 12-40 2.647498064 13-14 2.755213915 13-46
2.647498841 14-15 2.755213809
(1.457996314) (1.400995742) (1.457996520)
(1.400996153) (1.457996464)
14-21 2.647499924 15-16 2.755213506 17-18 2.755211544 17-21
2.755213669 17-45 2.647498750
(1.400996726) (1.457996303) (1.457995265)
(1.457996390) (1.400996105)
18-19 2.755213834 18-51 2.647498841 19-20 2.755212308 19-26
2.647499440 20-21 2.755213506
(1.457996477) (1.400996153) (1.457995669)
(1.400996470) (1.457996303)
22-23 2.755212932 22-26 2.755214253 22-50 2.647498064 23-24
2.755214253 23-56 2.647498064
(1.457996000) (1.457996699) (1.400995742)
(1.457996699) (1.400995742)
24-25 2.755213809 24-31 2.647499440 25-26 2.755213809 27-28
2.755211544 27-31 2.755213834
(1.457996464) (1.400996470) (1.457996464)
(1.457995265) (1.457996477)
27-55 2.647498841 28-29 2.755213669 28-36 2.647498750 29-30
2.755213506 30-31 2.755212308
(1.400996153) (1.457996390) (1.400996105)
(1.457996303) (1.457995669)
32-33 2.755213506 32-36 2.755213669 32-54 2.647499924 33-34
2.755212308 33-61 2.647499222
(1.457996303) (1.457996390) (1.400996726)
(1.457995669) (1.400996355)
34-35 2.755213834 34-37 2.647499440 35-36 2.755211544 37-38
2.755213809 37-41 2.755214253
(1.457996477) (1.400996470) (1.457995265)
(1.457996464) (1.457996699)
38-39 2.755213809 38-60 2.647499364 39-40 2.755214253 39-42
2.647499440 40-41 2.755212932
(1.457996464) (1.400996430) (1.457996699)
(1.400996470) (1.457996000)
42-43 2.755212308 42-46 2.755213834 43-44 2.755213506 43-59
2.647499222 44-45 2.755213669
(1.457995669) (1.457996477) (1.457996303)
(1.400996355) (1.457996390)
44-47 2.647499924 45-46 2.755211544 47-48 2.755213809 47-51
2.755213915 48-49 2.755213506
(1.400996726) (1.457995265) (1.457996464)
(1.457996520) (1.457996303)
48-58 2.647498650 49-50 2.755213527 49-52 2.647498551 50-51
2.755213026 52-53 2.755213506
(1.400996052) (1.457996314) (1.400996000)
(1.457996049) (1.457996303)
52-56 2.755213527 53-54 2.755213809 53-57 2.647498650 54-55
2.755213915 55-56 2.755213026
(1.457996314) (1.457996464) (1.400996052)
(1.457996520) (1.457996049)
57-58 2.755212932 57-61 2.755213925 58-59 2.755213925 59-60
2.755213026 60-61 2.755213026
(1.457996000) (1.457996525) (1.457996525)
(1.457996049) (1.457996049)
Bond angles
2- 3- 4 107.99995981 2- 3-30 120.00001884 2- 6- 5
107.99995981 2- 6-20 120.00001884
2-25-24 119.99998853 2-25-26 119.99998853 3- 2- 6
108.00005593 3- 2-25 119.99998483
3- 4- 5 108.00001223 3- 4-10 119.99999881 3-30-29
119.99997638 3-30-31 120.00000858
4- 3-30 120.00002586 4- 5- 6 108.00001223 4- 5-15
119.99999876 4-10- 9 120.00000812
4-10-11 119.99999251 5- 4-10 119.99999876 5- 6-20
120.00002586 5-15-14 119.99999251
5-15-16 120.00000812 6- 2-25 119.99998483 6- 5-15
119.99999881 6-20-19 120.00000858
6-20-21 119.99997638 7- 8- 9 108.00002813 7- 8-41
120.00002251 7-11-10 108.00000072
7-11-29 119.99999267 7-35-34 119.99997054 7-35-36
120.00003655 8- 7-11 107.99998429
8- 7-35 120.00002993 8- 9-10 107.99998770 8- 9-16
119.99999287 8-41-37 119.99997478
8-41-40 120.00000609 9- 8-41 120.00000105 9-10-11
107.99999915 9-16-12 119.99999287
9-16-15 119.99999312 10- 9-16 119.99999312 10-11-29
120.00000588 11- 7-35 119.99996670
11-29-28 119.99999650 11-29-30 120.00000056 12-13-14
107.99998429 12-13-46 120.00002993
12-16-15 107.99998770 12-40-39 119.99997478 12-40-41
120.00000609 13-12-16 108.00002813
13-12-40 120.00002251 13-14-15 108.00000072 13-14-21
119.99999267 13-46-42 119.99997054
13-46-45 120.00003655 14-13-46 119.99996670 14-15-16
107.99999915 14-21-17 119.99999650
14-21-20 120.00000056 15-14-21 120.00000588 16-12-40
120.00000105 17-18-19 107.99999561
17-18-51 120.00003655 17-21-20 107.99998301 17-45-44
119.99997102 17-45-46 120.00003655
18-17-21 108.00001805 18-17-45 120.00003655 18-19-20
108.00001096 18-19-26 119.99999489
18-51-47 119.99996670 18-51-50 120.00002993 19-18-51
119.99997054 19-20-21 107.99999236
19-26-22 120.00000735 19-26-25 120.00000698 20-19-26
119.99999224 21-17-45 119.99997102
22-23-24 108.00001001 22-23-56 120.00000609 22-26-25
107.99998443 22-50-49 120.00000105
22-50-51 120.00002251 23-22-26 108.00001001 23-22-50
120.00000609 23-24-25 107.99998443
23-24-31 120.00000735 23-56-52 120.00000105 23-56-55
120.00002251 24-23-56 119.99997478
24-25-26 108.00001111 24-31-27 119.99999489 24-31-30
119.99999224 25-24-31 120.00000698
26-22-50 119.99997478 27-28-29 108.00001805 27-28-36
120.00003655 27-31-30 108.00001096
27-55-54 119.99996670 27-55-56 120.00002993 28-27-31
107.99999561 28-27-55 120.00003655
28-29-30 107.99998301 28-36-32 119.99997102 28-36-35
120.00003655 29-28-36 119.99997102
29-30-31 107.99999236 31-27-55 119.99997054 32-33-34
107.99999236 32-33-61 119.99997638
32-36-35 108.00001805 32-54-53 120.00000588 32-54-55
119.99999267 33-32-36 107.99998301
33-32-54 120.00000056 33-34-35 108.00001096 33-34-37
119.99999224 33-61-57 120.00002586
33-61-60 120.00001884 34-33-61 120.00000858 34-35-36
107.99999561 34-37-38 120.00000698
34-37-41 120.00000735 35-34-37 119.99999489 36-32-54
119.99999650 37-38-39 108.00001111
37-38-60 119.99998853 37-41-40 108.00001001 38-37-41
107.99998443 38-39-40 107.99998443
38-39-42 120.00000698 38-60-59 119.99998483 38-60-61
119.99998483 39-38-60 119.99998853
39-40-41 108.00001001 39-42-43 119.99999224 39-42-46
119.99999489 40-39-42 120.00000735
42-43-44 107.99999236 42-43-59 120.00000858 42-46-45
107.99999561 43-42-46 108.00001096
43-44-45 107.99998301 43-44-47 120.00000056 43-59-58
120.00002586 43-59-60 120.00001884
44-43-59 119.99997638 44-45-46 108.00001805 44-47-48
120.00000588 44-47-51 119.99999267
45-44-47 119.99999650 47-48-49 107.99999915 47-48-58
119.99999251 47-51-50 107.99998429
48-47-51 108.00000072 48-49-50 107.99998770 48-49-52
119.99999312 48-58-57 119.99999876
48-58-59 119.99999881 49-48-58 120.00000812 49-50-51
108.00002813 49-52-53 119.99999312
49-52-56 119.99999287 50-49-52 119.99999287 52-53-54
107.99999915 52-53-57 120.00000812
52-56-55 108.00002813 53-52-56 107.99998770 53-54-55
108.00000072 53-57-58 119.99999876
53-57-61 119.99999881 54-53-57 119.99999251 54-55-56
107.99998429 57-58-59 108.00001223
57-61-60 107.99995981 58-57-61 108.00001223 58-59-60
107.99995981 59-60-61 108.00005593
NUCLEAR CHARGE: 360
NUMBER OF PRIMITIVE AOS: 1627
NUMBER OF SYMMETRY AOS: 1567
NUMBER OF CONTRACTIONS: 845 ( 845A )
NUMBER OF CORE ORBITALS: 60 ( 60A )
NUMBER OF VALENCE ORBITALS: 240 ( 240A )
NUCLEAR REPULSION ENERGY 8298.46445810
Eigenvalues of metric
1 0.126E-03 0.186E-03 0.186E-03 0.186E-03 0.242E-03 0.242E-03
0.242E-03 0.262E-03
Contracted 2-electron integrals neglected if value below 1.0E-11
Library entry HE S aug-cc-pVTZ-MP2F selected for JKFIT group 1
Library entry HE P aug-cc-pVTZ-MP2F selected for JKFIT group 1
Library entry HE D aug-cc-pVTZ-MP2F selected for JKFIT group 1
Library entry C S aug-cc-pVTZ-MP2F selected for JKFIT group 2
Library entry C P aug-cc-pVTZ-MP2F selected for JKFIT group 2
Library entry C D aug-cc-pVTZ-MP2F selected for JKFIT group 2
Library entry C F aug-cc-pVTZ-MP2F selected for JKFIT group 2
Library entry C G aug-cc-pVTZ-MP2F selected for JKFIT group 2
Basis set: JKFIT
Basis size: 6396
Attributes:
Sphericals: T
Library entry HE S cc-pVTZ-MP2FIT selected for MP2FIT group 1
Library entry HE P cc-pVTZ-MP2FIT selected for MP2FIT group 1
Library entry HE D cc-pVTZ-MP2FIT selected for MP2FIT group 1
Library entry C S cc-pVTZ-MP2FIT selected for MP2FIT group 2
Library entry C P cc-pVTZ-MP2FIT selected for MP2FIT group 2
Library entry C D cc-pVTZ-MP2FIT selected for MP2FIT group 2
Library entry C F cc-pVTZ-MP2FIT selected for MP2FIT group 2
Library entry C G cc-pVTZ-MP2FIT selected for MP2FIT group 2
Basis set: MP2FIT
Basis size: 4887
Attributes:
Sphericals: T
**********************************************************************************************************************************
AO integral compression algorithm 1 Integral accuracy 1.0E-11
113421.058 MB (compressed) written to integral file ( 28.2%)
Node minimum: 11326.456 MB, node maximum: 15796.011 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 7985030880. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 167 SEGMENT LENGTH: 47999840 RECORD LENGTH: 262144
Memory used in sort: 48.29 MW
SORT1 READ50283265216. AND WROTE 4676485537. INTEGRALS IN26842
RECORDS. CPU TIME: 3620.15 SEC, REAL TIME: 3922.46 SEC
SORT2 READ37395779977. AND WROTE63880068330. INTEGRALS IN*****
RECORDS. CPU TIME: 967.70 SEC, REAL TIME: 1647.69 SEC
Node minimum: 7984852164. Node maximum: 7985164920. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 29.12 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 5355.88 5354.90
REAL TIME * 6432.25 SEC
DISK USED * 563.23 GB
**********************************************************************************************************************************
Density functional group PBE=PBEX+PBEC
Functional: PBEX(Automatically generated PBEX)
Gradient terms: 1
Functional: PBEC(Automatically generated PBEC)
Gradient terms: 1
asymptotic correction switched on
asymp: 0.074900 0.500000 40.000000 0.050000
Use grid at 1800.2
Functional: PBEX Factor: 1.0000
Functional: PBEC Factor: 1.0000
catastrophic failure in grid_get_neighbour
GA ERROR fehler on processor 0
0:0:fehler on processor 0:: -1745201536
5:armci_rcv_data: read failed: -1
4:armci_rcv_data: read failed: -1
7:armci_rcv_data: read failed: -1
6:armci_rcv_data: read failed: -1
1:Terminate signal was sent, status=: 15
2:Terminate signal was sent, status=: 15
3:Terminate signal was sent, status=: 15
****************************************************
Best regards
Cong Wang
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
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