Molcas Forum

jpg

Member

Registered: 2024-07-20

Posts: 3

memory issue with openmolcas

Hi I am new to openmolcas

I compiled openmolcas for a user on expanse ( https://www.sdsc.edu/support/user_guides/expanse.html )

I compiled  successfully with intel/19.1.3.304, openmpi 4.1.3 ,mkl/2020.4.304,  hdf5/1.10.7  and ga-5.8

I set MOLCAS_MEM=2000 which is approximately the amount of memory available per cpu.

when I run for example the test standard/008.input I get the following error with,  for example,   8 processors:

            Nuclear Potential Energy              5.98892689 au


      Basis set specifications :
      Symmetry species         a1   b1   b2   a2
      Basis functions           18    7   12    4

free(): invalid pointer
free(): invalid pointer
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 6 with PID 3853331 on node exp-9-56 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
--- Stop Module: seward at Fri Jul 19 19:53:24 2024 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: xmldump
    saved to directory /expanse/lustre/scratch/jpg/temp_project/openmolcas/OpenMolcas/test/standard
--- Module seward spent 2 seconds ---

.############################.
.# Floating point exception #.
.############################.


--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.

I have found that I can only run it successfully on one processor.

Thanks,

Jerry

Last edited by jpg (2024-07-20 04:19:12)

jpg

Member

Registered: 2024-07-20

Posts: 3

Re: memory issue with openmolcas

I solved the problem by recompiling with gcc/10.2.0

Jerry