YOU MUST ASSIGN GENERIC NAME INPUT WITH A SETENV.

[xiongyan21]

This threads follows "The customization of rungms is too hard" I add Dr. Bertoni's script immediately after the original gms-files.csh script with the following sentences modified 1.setenv GMSPATH /home/hp/computation1/gamess/ 2.mpirun -n $cores $GMSPATH/gamess.$version.x $JOP.inp &> $JOB.log When I use the mpirun command, the error message in the log file is YOU MUST ASSIGN GENERIC NAME INPUT WITH A SETENV. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Aug 16 18:13:37 2019 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% DDI Process 0: error code 911

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 911.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them.

What should I do to let it run? Thanks a lot for your time and patience. Very Best Regards!

[colleeneb]

If you look at the script in the previous issue, there are variables set before gms-files.csh is sourced. So just putting the script at the end of the gms-files.csh script will not work. That is, these lines are needed before sourcing gms-files.csh:

    cp $input.inp JOB.$input.F05
    setenv JOB JOB.$input
    setenv SCR ./
    setenv USERSCR ./

(If you run the script from the gamess root directory, it should work properly. I updated it to source $GMSPATH/gms-files.csh instead of source ./gms-files.csh so it can run from places other than gamess root, too.)

[xiongyan21]

Dear Dr. Bertoni Thanks a lot for your explaination. Sure I have copied these lines into gms-files.csh, and I don't run it as root because this requires other changes of the computer setting. Unfortunately, the error message still appears YOU MUST ASSIGN GENERIC NAME INPUT WITH A SETENV. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Aug 17 12:45:45 2019 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% DDI Process 0: error code 911

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 911.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them.

What I have put in gms-file.csh is

hardcoded path, should change. this is the location of the gamess root

setenv GMSPATH /home/hp/computation1/gamess/

if ( -f $1 ) then if ($1:r.inp == $1) then set input=$1:r else set input=$1 endif set version = $3 @ cores = ($2 * 2 )

cp $input.inp JOB.$input.F05
setenv JOB JOB.$input
setenv SCR ./
setenv USERSCR ./
source ./gms-files.csh

echo ---- Running $input on host `hostname`! ----
echo ---- Using $GMSPATH/gamess.$version.x ----
mpirun -n $cores $GMSPATH/gamess.$version.x $JOP.inp &> $JOB.log

set ret=$?
if ($ret != 0) then
    echo "PROBLEM WITH RUN"
    echo "exit code $ret"
endif

rm $SCR/$JOB.F*

else echo "$input does not exist." endif

Although today I have discovered that GAMESS 2019R1 Patch1 for WIndows can be downloaded, which is great, I still wish to compile it on Ubuntu, thus, your help is further expected.

Thanks a lot!

Very Best Regards!

[xiongyan21]

Actually, whether I put the above suggested by Dr. Bertroni into gms-file.csh doesn't affect the error message, so there is something, i.e., generic name input should be exported. What is that? Thanks a lot. Very Best Regards!