Multiprocessor, gpu and iqmol

How To
#1

It is possible to configure iqmol in such way, that i can start a job directly from iqmol (on my local installation) using -gpu -nt 8 for example?

#2

Hello Steffen,

Yes, you can modify the configure file to add additional job parameters.

  1. Under the Calculation tab, click Edit Servers.
  2. Select the Q-Chem copy on your machine and click the wheel on the right hand side.
  3. Then, click Configure again.
  4. Locate the bottom line, qchem ${JOB_NAME}.inp ${JOB_NAME}.out &.
  5. Add the additional parameters as follows.
    qchem -gpu -nt 8 ${JOB_NAME}.inp ${JOB_NAME}.out &
#3

Many thanks, but my the last line is differrent (windiows):

start /b %QC%\qcenv ${JOB_NAME}.inp ${JOB_NAME}.out 1> ${JOB_NAME}.err 2>&1
exit

i will change this to
start /b %QC%\qcenv -gpu -nt 8 ${JOB_NAME}.inp ${JOB_NAME}.out 1> ${JOB_NAME}.err 2>&1
exit

i will check this on friday and report the result here, because tomorrow i am in my office and can not use qchem.

#4

FYI

this way was not succesful. The savest way for me was to run the job manually in the qchem shell window (on a Windows 11 PC). Many thanks for helping.

Steffen