[molpro-user] DF-DFT-SAPT calculation crash, " catastrophic failure in grid_get_neighbour"
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Wed May 13 10:29:57 BST 2009
This is a known problem that has been fixed in the development version
of Molpro, but not yet put back into released versions. If you have
source code, you can edit src/dft/dftgrid.f at the line
parameter (fac_neighbour=2.5d0,max_neighbour=12)
changing 12 to 60.
Peter
On 13 May 2009, at 08:32, cong.wang wrote:
> 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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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