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#1 2015-12-15 06:24:43
- tararia
- Member
- Registered: 2015-12-03
- Posts: 13
Error in caspt2 calculation
Dear team,
I am running CASSCF/CASPT2 calculations on Dy-monomeric complex.But,after CASSCF convergence as soon as the CASPT2 step starts,after sometimes it is getting aborted with the following error:
################################
--------------------------------------------------------------------------------
Estimated memory requirements:
POLY3 : 103993
MKRHS : 666447697
SIGMA : 1333065510
DIADNS: 2656435080
PRPCTL: 3990616972
Available workspace: 5368703080
********************************************************************************
Multistate initialization phase begins for group 1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Multi-state initialization phase finished.
********************************************************************************
Compute H0 matrices for state 1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
H0 matrices have been computed.
********************************************************************************
CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
Total nr of CASPT2 parameters:
Before reduction: 1516929515
After reduction: 1512740659
0:armci_malloc:malloc 1 failed: 1031251792
(rank:0 hostname:triplet10.local pid:4417):ARMCI DASSERT fail. memory.c:PARMCI_Malloc():872 cond:0
--- Stop Module: caspt2 at Sat Dec 12 23:18:27 2015 /rc= -1 (Unknown) ---
--- Module caspt2 spent 4 hours and 15 minutes
Aborting..
##################################################Please help me out with your invaluable suggestions.
regards,
tulika
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#2 2015-12-15 08:08:05
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Error in caspt2 calculation
Please use code tags around anything which is input/output, like so:
[code] text [/code]I've done it for you in the above post.
Always check the orbitals.
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#3 2015-12-15 08:14:34
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Error in caspt2 calculation
It looks like you are running CASPT2 in parallel with GA, hence the "ARMCI" messages.
Can you tell use:
the exact Molcas version (the top of the output)
how many processes you are running on (top of the caspt2 output)
if you are running numerical gradients
The only known problem with GA+ARMCI is that sometimes it is needed to set
the ARMCI_DEFAULT_SHMMAX environment variable to e.g. 8000.
Another advice I can give you is that when you run in parallel, it is a good idea to
use MOLCAS_PRINT=4 for all modules (except gateway/seward), like so:
&GATEWAY
bla
bla
&SEWARD
...
>> export MOLCAS_PRINT=4
&SCF
...
&RASSCF
...
&CASPT2
...This will print more information so it will be easier to track what is going on.
Always check the orbitals.
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#4 2015-12-15 11:18:28
- tararia
- Member
- Registered: 2015-12-03
- Posts: 13
Re: Error in caspt2 calculation
Dear team,
Thanks for assistance and apologies for not giving the error in proper format.
am using MOLCAS 7.8 version
I am running on one processor
I am not running numerical gradient.
I am also providing below the input which caused error:
>export MOLCAS_MOLDEN=ON
&RASSCF
Spin
4
Inactive
230
Nactel
3 0 0
Ras2
7
CiRoot
35 35 1
ITERations
200 100
Levshft
1.50
End of input
&CASPT2 &END
MaxIterations
100
IPEA
0.25
SHIFT
0.3
MULTISTATE
35
1 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
NOMULT
End of inputregards,
tulika
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#5 2015-12-15 13:37:46
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Error in caspt2 calculation
If you are running with 1 processor, it is better to use a serial Molcas installation.
Can you give us the details of how Molcas was installed? If I recall correctly, Molcas 7.8 shouldn't need GA for a serial installation and should definitely not use AMRCI.
Can you show us the following:
Symbol file from the Molcas installation
top of the output file (with Molcas logo)
beginning of the caspt2 output
That should give us a better idea of what is going on.
Always check the orbitals.
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#6 2015-12-15 13:50:28
- tararia
- Member
- Registered: 2015-12-03
- Posts: 13
Re: Error in caspt2 calculation
Dear team,
Thanks.Yes,I am using serial version of MOLCAS for this job.
1. Symbol file from the Molcas installation:
# Molcas build symbols generated by ./configure on Fri Jul 25 17:10:14 IST 2014 for MOLCAS version 7.8 patch level 047.
# ./configure options, DO ONLY CHANGE BY RERUNNING CONFIGURE.
OS='Linux-x86_64'
COMPILER='gf'
SPEED='safe'
PARALLEL='yes'
SHARED='no'
MSGPASS='ompi'
CONNECT=''
LUSTRE=''
PAR_ROOT='/opt/openmpi-1.6/'
PAR_RUN='/opt/openmpi-1.6/bin/mpirun'
PAR_ARGS=' '
ADRMODE='64'
USEOMP=''
USEDFLAGS='-parallel ompi -par_root /opt/openmpi-1.6/ -par_run /opt/openmpi-1.6/bin/mpirun -mpi_wrappers'
# Machine.
HW='x86_64'
# Standard commands.
SH='/bin/sh'
MAKE='/usr/bin/gmake'
CP='/bin/cp'
MV='/bin/mv'
RM='/bin/rm'
LS='/bin/ls'
TR='/usr/bin/tr'
AWK='/bin/awk'
SED='/bin/sed'
GREP='/bin/grep'
HEAD='/usr/bin/head'
CHMOD='/bin/chmod'
FIND='/bin/find'
MKDIR='/bin/mkdir'
LN='/bin/ln'
SOFTLINK='-L'
WC='/usr/bin/wc'
MORE='/bin/more'
CAT='/bin/cat'
AR='/usr/bin/ar'
UUENCODE='/usr/bin/uuencode'
PERL='/usr/bin/perl'
UNALIAS='unalias -a'
RANLIB='/usr/bin/ranlib'
# Compilers.
PPFLAGS='-D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR}'
CPP='/usr/bin/cpp'
CPPFLAGS='-P -C -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR}'
F77='/opt/openmpi-1.6//bin/mpif77'
F77FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -x f77-cpp-input'
F77NOWARN=''
F77STATIC='-fno-automatic -finit-local-zero'
F90='/opt/openmpi-1.6//bin/mpif77'
F90FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR}'
F90MOD='-I'
F90ENABLE='YES'
FPREPROC='f'
PCOMPILER='/opt/openmpi-1.6//bin/mpicc'
CC='/opt/openmpi-1.6//bin/mpicc'
CFLAGS='-O2 -Wuninitialized -D_I8_ -m64 -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR}'
SFLAGS=''
LDFLAGS=' '
CLDFLAGS=''
OGLFLAGS='-lGL -lglut -lGLU -lm'
PLDFLAGS=''
PCFLAGS=''
DEMO=''
GARBLE=''
BOUND=''
MOLCASWIN32='no'
# External libraries.
XLIB=''
# Molcas.
INCDIR='../Include'
PRGM_LIST=' gateway seward scf rasscf check alaska caspt2 casvb ccsdt chcc cht3 ciiscmng cmocorr cpf dynamix espf expbas ffpt findsym genano geo grid_it guessorb guga gugaci gugadrt localisation loop mbpt2 mckinley mclr motra mrci mula parnell quater rassi single_aniso slapaf vibrot loprop numerical_gradient last_energy 'UTIL_LIST=' alaska_util amfi_util blas_util casvb_util ccsd_util ccsort_util cct3_util cholesky_util clones_util dft_util dkh_old_util dkh_util espf_util essl2_util essl_util faiemp_util fmm_util fock_util gateway_util grid_util guessorb_util gugaci_util hyper_util imls_util integral_util io_util lapack_util localisation_util loprop_util lucia_util memory_util molcas_ci_util molpro_util nq_util oneint_util parallel_util pcm_util peekpoke_util ppint_util property_util quadpack_util quater_util ri_util runfile_util rys_util sort_util system_util transform_util util xml_util '
MANUALS='manual'
MOLCASDRIVER='/usr/local/bin'
DEFMOLCASMEM='256'
DEFMOLCASDISK='20000'
# Global arrays.
GASTAMP='g/.ga'
GADIR='../../g'
GADIREXT=''
GADIR_REL='g'
GAINC='../../g/include'
GALIB='-L../../g/lib/LINUX64 -lglobal -larmci -lpario -lma -lmolcas'
GATARGET='LINUX64'GAOPTIONS='FC="/opt/openmpi-1.6//bin/mpif77" CC="/opt/openmpi-1.6//bin/mpicc" FOPT="" COPT="" MSG_COMMS=MPI libs'
# Commands for running executables.RUNSCRIPT='$program $input'RUNBINARY='/opt/openmpi-1.6/bin/mpirun -np $CPUS $program'
# Quietness.
QUIET='no'2. top of the output file (with Molcas logo) and 3. beginning of the caspt2 output
License is going to expire in 537 days on Thursday June 1st, 2017
This copy of MOLCAS is licensed to Rajaraman Gopalan
^^^^^ M O L C A S
^^^^^^^ version 7.8 patchlevel 083
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Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University Sweden, 2010.
For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.
-------------------------------------------------------------------
|
| Project = u
| Submitted from = /home/rajaraman/molcas/tulika/uranium
| Scratch area = /wDataVault/rajaraman/molcas/u
| Save outputs to = /home/rajaraman/molcas/tulika/uranium
| Molcas = /home/molcas_singleansio/molcas78
|
| Scratch area is NOT empty
|Please help me out.
regards,
tulika
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#7 2015-12-15 14:58:16
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Error in caspt2 calculation
If you have a close look at your Symbols file, you will notice that your Molcas installation was a parallel installation, not a serial installation.
Molcas 7.8 only supported specific parallel setups, and (an efficient) parallel CASPT2 was not one of them. Please use a serial version of Molcas.
Always check the orbitals.
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