[molpro-user] Error in transition state search.

[Эльдар Мамин]

Dear Molpro users,

i have a question, how to eliminate error in CASSCF transition state 
search. Calculation stops when optimization started with the message:
 ".........Geometry optimization using default procedure for command MULTI

 Geometry written to block  1 of record 700

 GETMEM ERROR IN GETMEM  HerR  Free

 GLOBAL ERROR fehler on processor   0   "

What does it mean? Isufficient memory?
My script:

#!/bin/bash -l
#SBATCH -p parallel
#SBATCH -N 2              # Number of nodes
#SBATCH -n 12             # total nuber of cores  
#SBATCH -t 1:30:00        # time as hh:mm:ss
#SBATCH -J molpro-parallel
#SBATCH -e jobfile.err%J
#SBATCH -o jobfile.out%J
#SBATCH --mem-per-cpu=2000  # requested memory per process in MB
#SBATCH --tmp=500000        # requested scratch disk in total on /tmp in MB 
#                           # the maximum value is 800000 
SDIR=`pwd`
echo "Submission directory is: $SDIR"
echo "The job ID assigned by the Batch system is: $SLURM_JOBID"
echo "Number of requested processes $SLURM_NPROCS"
export MOLPRO_RUN=/tmp/$USER/$SLURM_JOB_ID
export MOLPRO_INTS=/tmp/$USER/$SLURM_JOB_ID
export HOSTS_FILE=$SDIR/molpro.machines
rm -f $HOSTS_FILE
srun hostname > $HOSTS_FILE
module load molpro/2010.1_pl25
/usr/bin/time -p $MOLPROP -d$MOLPRO_RUN -I$MOLPRO_INTS -W$PWD ts1_numhess.com 
rm -rf $MOLPRO_RUN
rm -rf $MOLPRO_INTS

My INPUT:

***for molpro
memory,120,M
geomtyp=xyz                
geometry={
9
commentarii
C,-1.285931204,-0.679845705,0.0384570
C,-1.290781036,0.703050546,0.00609033
H,-1.598552675,1.192930366,-0.8940176
H,-1.343206131,1.268340424,0.98632563
H,-1.237244334,-1.177851631,0.9916567
H,-1.627936272,-1.235763131,-0.818137
O,0.792292436,-1.081638240,-0.3296444
O,0.750752436,1.068477397,-0.08057969
O,1.272191642,-0.067146013,0.36858585
}
basis={O=AVDZ,C=AVDZ,H=AVDZ}
{hf;wf,40,1,0,0}
{multi,MAXIT=512;cpmcscf,hess,accu=1.d-4;occ,24;closed,15;wf,40,1,0,0}
{optg,root=2,gradient=1.d-4}
---

Best regards,
Eldar.
         

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