Installation of 6.4.1 with Wannier90 3.1 using OneAPI 2022 on AMD 7643
Posted: Fri Apr 19, 2024 6:20 pm
Hi
I was able to compile and complete the installation of VASP 6.4.1 with Wannier90 3.1 (serial mode using ifort) and HDF5 using OneAPI 2022 on AMD EPYC 7643 based cluster without error. But, the testsuite got failed with following errors.
The following tests failed, please check the output file manually:
bulk_BN_PBE_Libxc bulk_BN_SCAN_Libxc bulk_InP_SOC_G0W0_nosym bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_nosym bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_nosym bulk_SiO2_LPEAD_RPR C_2x2x2_CORE_CON C_2x2x2_CORE_CON_RPR C_2x2x2_RPAFORCE Hg_x Hg_x_RPR Hg_y Hg_y_RPR Hg_z Hg_z_RPR mlwf_mos2_soc_locproj mlwf_mos2_soc_wannier90 ML_FeCrNi_ISTART3 ML_PbICs_ISTART3 ML_Phosphene_ISTART1 ML_RhCO_ISTART3 ML_ZrO_ISTART3 SiC8_ACFDT SiC8_ACFDTR SiC8_ACFDTRK SiC8_ACFDTR_SCK SiC8_G0W0R SiC8_G0W0RK SiC8_GW0R SiC8_GW0RK SiC8_QPGW0R SrVO3_CRPA_band_removal SrVO3_CRPA_band_removal_RPR SrVO3_CRPA_proj SrVO3_CRPA_proj_RPR SrVO3_CRPA_weighted SrVO3_CRPA_weighted_RPR SrVO3_NLRPA SrVO3_NLRPA_RPR Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR
My users are always complaining about running VASP with Wannier 90 using AMD processors for all possible versions with gcc, aocc and oneAPI. I am still not able to figure out a working combination of versions of all these software.
I am attaching the makefile and testsuite.log also for reference. I ran the testsuite as root with proper settings for MPI. But, still the error persists.
Any inputs/suggestions related to this will be helpful.
Thanks in advance,
Best,
Kalyan
I was able to compile and complete the installation of VASP 6.4.1 with Wannier90 3.1 (serial mode using ifort) and HDF5 using OneAPI 2022 on AMD EPYC 7643 based cluster without error. But, the testsuite got failed with following errors.
The following tests failed, please check the output file manually:
bulk_BN_PBE_Libxc bulk_BN_SCAN_Libxc bulk_InP_SOC_G0W0_nosym bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_nosym bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_nosym bulk_SiO2_LPEAD_RPR C_2x2x2_CORE_CON C_2x2x2_CORE_CON_RPR C_2x2x2_RPAFORCE Hg_x Hg_x_RPR Hg_y Hg_y_RPR Hg_z Hg_z_RPR mlwf_mos2_soc_locproj mlwf_mos2_soc_wannier90 ML_FeCrNi_ISTART3 ML_PbICs_ISTART3 ML_Phosphene_ISTART1 ML_RhCO_ISTART3 ML_ZrO_ISTART3 SiC8_ACFDT SiC8_ACFDTR SiC8_ACFDTRK SiC8_ACFDTR_SCK SiC8_G0W0R SiC8_G0W0RK SiC8_GW0R SiC8_GW0RK SiC8_QPGW0R SrVO3_CRPA_band_removal SrVO3_CRPA_band_removal_RPR SrVO3_CRPA_proj SrVO3_CRPA_proj_RPR SrVO3_CRPA_weighted SrVO3_CRPA_weighted_RPR SrVO3_NLRPA SrVO3_NLRPA_RPR Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR
My users are always complaining about running VASP with Wannier 90 using AMD processors for all possible versions with gcc, aocc and oneAPI. I am still not able to figure out a working combination of versions of all these software.
I am attaching the makefile and testsuite.log also for reference. I ran the testsuite as root with proper settings for MPI. But, still the error persists.
Any inputs/suggestions related to this will be helpful.
Thanks in advance,
Best,
Kalyan