Dear Tiziano,
Thanks for your reply.
I applied the patch to the CP2K code (v8.1), and now it can print a reasonable number for the RAM (below).
May I take the advantage to ask two additional questions regarding the RAM in HFX? Thank you very much in advance.
1) The line " HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 540840" prints the total (including all MPI processors ) used memory, am I right?
2) Is there a way to estimate the required memory for the HFX module before running the CP2k program? I thought no because the memory is allocated dynamically according to the occupation matrix, but I would like to have a double-check.
Thanks again.
Best Regards,
Geng
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 32799680679415
HFX_MEM_INFO| Number of sph. ERI's calculated: 1498990881919
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 683885389270
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 540840
HFX_MEM_INFO| Whereof max-vals [MiB]: 10475
HFX_MEM_INFO| Total compression factor ERI's RAM: 9.65
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 408
HFX_MEM_INFO| Size of buffers [MiB]: 25
HFX_MEM_INFO| Number of periodic image cells considered: 33
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 7536