Hi all
I have compiled Nwchem under the new linux Ubuntu-20.04. with Openblas 32 and 64 bit that I have installed from the Ubuntu repository. I have perform some compilation tests with the Openblas 32bit and then 64bit library. Once compiled I did optimization tests on a small molecule (Methylamine)
The program worked correctly in serial mode with 32 and 64 bit openblas library:
$ nwchem methylamine,nw > methylamine.out
Task times cpu: 513.8s wall: 149.9s
But it failed in parallel mode:
$ mpirun -np 8 nwchem methylamine.nw > methylamine.out
The calculation runs indefinitely and I have to stop aborting it. In the output file everything stops at the part that says the following:
NWChem Geometry Optimization
----------------------------
Methylamine Opt B3LYP/6-31G*
Ubuntu 20.04 LTS
gcc version 9.3.0
gfortran version 9.3.0
libopenmpi version 4.0.3
libopenblas, libopenblas64 serial and parallel version 0.3.8
|