If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

Molpro w/ MRCC: KEYWD errror

  • rrpersaud
  • Topic Author
  • Offline
  • New Member
  • New Member
More
1 year 11 months ago #1213 by rrpersaud
Molpro w/ MRCC: KEYWD errror was created by rrpersaud
Good afternoon, 
I am unable to run Molrpo 2022(2020-2022) w/ MRCC 2022-3-18 binary or serial (my serial compilation steps are below). 

When running a test calculation: 
***,mrcc calculations for h2o
geometry={
o;h1,o,r;h2,o,r,h1,theta}
theta=104
r=1 ang
basis=vdz
hf
mrcc,method=ccsd

The Molpro calculation completes, but the MRCC part of the calculation does not fully run. The error file shows:

Error file:
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 75, file /state/partition1/2674384/molpro.7mNv6ZCcKo/mrcc_5513947568/KEYWD

Serial compile with Intel compilers 
./build.mrcc Intel
                   MRCC installation
Intel Fortran Compiler Version 19.1
Fortran compiler:       ifort
C compiler:             icc
FC options:              -DMPI_INTEGER_MRCC=MPI_INTEGER8 -i8 -assume byterecl -DMKL -O3  -DIntel -DINT64
CC options:              -DIntel -DINT64

I am sure that MRCC is found in my PATH and Molrpo can see it (see attached). 
Any idea what I am doing wrong here?

Best,
Randy 

Please Log in to join the conversation.

  • rrpersaud
  • Topic Author
  • Offline
  • New Member
  • New Member
More
1 year 11 months ago #1214 by rrpersaud
Replied by rrpersaud on topic Molpro w/ MRCC: KEYWD errror
I would like to add that the "mrcc.2016-07-15.binary.tar " works fine.

Please Log in to join the conversation.

More
1 year 11 months ago #1215 by TiborGY
Replied by TiborGY on topic Molpro w/ MRCC: KEYWD errror
I can confirm that neither Molpro 2015, nor the latest Psi4 work with the 2022 release.

Please Log in to join the conversation.

More
1 year 11 months ago #1217 by ygeorgi
Replied by ygeorgi on topic Molpro w/ MRCC: KEYWD errror
It seems that neither mrcc/2020 nor mrcc/2022 can be run with molpro, however on different reasons. For mrcc/2022 molpro cannot create the mrcc working directory and exits even before mrcc starts. For mrcc/2020 molpro is able to create the mrcc  working directory. However it provides an empty MINP file and mrcc exits with the "Basis set is not specified!" message.

Please Log in to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
1 year 9 months ago #1222 by kallay
Replied by kallay on topic Molpro w/ MRCC: KEYWD errror
Dear Randy,
Thank you for pointing out this. Now this has been fixed. You will find the patches in the download area.

Best regards,
Mihaly Kallay

Please Log in to join the conversation.

More
1 year 6 months ago #1262 by rayultine
Replied by rayultine on topic Molpro w/ MRCC: KEYWD errror
Hi Mihaly,
I downloaded patches for the fortran files I expected to be relevant, but I am still getting the KEYWD file not found error. Which file do we specifically need to patch?

Please Log in to join the conversation.

Time to create page: 0.044 seconds
Powered by Kunena Forum