<HTML><BODY><pre>Dear Molpro users,<br><br>i have a question, how to eliminate error in CASSCF transition state <br>search. Calculation stops when optimization started with the message:<br> ".........Geometry optimization using default procedure for command MULTI<br><br> Geometry written to block 1 of record 700<br><br> GETMEM ERROR IN GETMEM HerR Free<br><br> GLOBAL ERROR fehler on processor 0 "<br><br>What does it mean? Isufficient memory?<br>My script:<br><br>#!/bin/bash -l<br>#SBATCH -p parallel<br>#SBATCH -N 2 # Number of nodes<br>#SBATCH -n 12 # total nuber of cores <br>#SBATCH -t 1:30:00 # time as hh:mm:ss<br>#SBATCH -J molpro-parallel<br>#SBATCH -e jobfile.err%J<br>#SBATCH -o jobfile.out%J<br>#SBATCH --mem-per-cpu=2000 # requested memory per process in MB<br>#SBATCH --tmp=500000 # requested scratch disk in total on /tmp in MB <br># # the maximum value is 800000 <br>SDIR=`pwd`<br>echo "Submission directory is: $SDIR"<br>echo "The job ID assigned by the Batch system is: $SLURM_JOBID"<br>echo "Number of requested processes $SLURM_NPROCS"<br>export MOLPRO_RUN=/tmp/$USER/$SLURM_JOB_ID<br>export MOLPRO_INTS=/tmp/$USER/$SLURM_JOB_ID<br>export HOSTS_FILE=$SDIR/molpro.machines<br>rm -f $HOSTS_FILE<br>srun hostname > $HOSTS_FILE<br>module load molpro/2010.1_pl25<br>/usr/bin/time -p $MOLPROP -d$MOLPRO_RUN -I$MOLPRO_INTS -W$PWD ts1_numhess.com <br>rm -rf $MOLPRO_RUN<br>rm -rf $MOLPRO_INTS<br><br>My INPUT:<br><br>***for molpro<br>memory,120,M<br>geomtyp=xyz <br>geometry={<br>9<br>commentarii<br>C,-1.285931204,-0.679845705,0.0384570<br>C,-1.290781036,0.703050546,0.00609033<br>H,-1.598552675,1.192930366,-0.8940176<br>H,-1.343206131,1.268340424,0.98632563<br>H,-1.237244334,-1.177851631,0.9916567<br>H,-1.627936272,-1.235763131,-0.818137<br>O,0.792292436,-1.081638240,-0.3296444<br>O,0.750752436,1.068477397,-0.08057969<br>O,1.272191642,-0.067146013,0.36858585<br>}<br>basis={O=AVDZ,C=AVDZ,H=AVDZ}<br>{hf;wf,40,1,0,0}<br>{multi,MAXIT=512;cpmcscf,hess,accu=1.d-4;occ,24;closed,15;wf,40,1,0,0}<br>{optg,root=2,gradient=1.d-4}<br>---<br><br>Best regards,<br>Eldar.<br> <br><br></pre></BODY></HTML>