Re: [Wien] Possible bug in recent version of nn?

2021-08-06 Thread Peter Blaha
Hi, I can confirm the problem (only with gfortran, does not appear with ifort). There is an uninitialized variable iz, which in a write statement could cause a problem (if not set to zero). Fortunately the problem occurs only for single atoms in huge unit cells and with gfortran. Fix:

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

2021-08-06 Thread Gavin Abo
Will you help me now how to locate the "libmpi_usempif08.so.40" The libmpi_usempif08.so.40 seems to be a Open MPI file based on the webpage at: https://superuser.com/questions/1500931/error-in-linking-libmpi-so It looks like Shared Memory Open MPI might have got linked in when you compiled

Re: [Wien] Possible bug in recent version of nn?

2021-08-06 Thread Peter Blaha
Please send your struct file to my private email for testing. Am 06.08.2021 um 13:28 schrieb SM Alay-e-Abbas: Dear WIEN2k mailing list, While computing atomic energies using a large fcc cell (→ http://www.wien2k.at/reg_user/faq/cohesive_energies.html

[Wien] Possible bug in recent version of nn?

2021-08-06 Thread SM Alay-e-Abbas
Dear WIEN2k mailing list, While computing atomic energies using a large fcc cell (→ http://www.wien2k.at/reg_user/faq/cohesive_energies.html) with WIEN2k 21, I have encountered the following during the execution of the nn program:

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

2021-08-06 Thread venky ch
Dear Prof. Blaha, Thanks for your clarification. Will you help me now how to locate the "libmpi_usempif08.so.40" I would like to know, Is there any relation to the mentioned error and OMP_SWITCH. Do you suggest that I must install wien2k by loading the cray-mpich module instead of the intel

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

2021-08-06 Thread Peter Blaha
In any queuing system there is a way that your job gets to know which nodes you have. Then use a script to write the .machines file on the fly. Examples at: http://www.wien2k.at/reg_user/faq/ Am 8/6/21 um 8:12 AM schrieb venky ch: Dear Prof. Blaha, Thank you for your reply. Yes, I have also

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

2021-08-06 Thread venky ch
Dear Prof. Blaha, Thank you for your reply. Yes, I have also loaded the module intel in the job script. Further, I would like to know that If there is no way to get the nodelist from a HPC, then how one could write the .machines files to run the mpi parallelization. Is there any way to have a