VASP 6.2.1 with Intel oneAPI (Base+HPC) Toolkit on Ubuntu 20.04.3 - Tests Failed
Posted: Fri Oct 29, 2021 6:52 am
Hi,
I successfully compiled VASP 6.2.1 using the Intel oneAPI (Base+HPC) toolkits on Ubuntu 20.04.3 LTS by modifying the default makefile:
I am aware of the AVX-512 issue so I modified the line in the makefile.include to to restrict to AVX-2 instruction sets.
My CPU is a dual Intel Xeon Silver 4210R. I also "unlimited" my stack size by adding to my and sourcing it via
I implemented the above following the discussion in this thread: Compiling VASP 6.2.1 with IntelOneAPI 2021.3.0 - Failed tests
However I still have all the following tests failing:
without any other modifications.
I'm attaching the
Regards,
Nidal
I successfully compiled VASP 6.2.1 using the Intel oneAPI (Base+HPC) toolkits on Ubuntu 20.04.3 LTS by modifying the default makefile:
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makefile.include.linux_intel
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FFLAGS = -assume byterecl -w -xHOST
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FFLAGS = -assume byterecl -w -march=core-avx2
My CPU is a dual Intel Xeon Silver 4210R. I also "unlimited" my stack size by adding
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ulimit -s unlimited
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.profile
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source ~/.profile
However I still have all the following tests failing:
The exact same tests were also failing when I used the default makefile:andersen_nve andersen_nve_constrain_fixed andersen_nve_constrain_fixed_RPR andersen_nve_RPR andersen_nvt andersen_nvt_fixed andersen_nvt_RPR bulk_GaAs_ACFDT bulk_GaAs_G0W0_sym bulk_GaAs_G0W0_sym_RPR bulk_GaAs_scGW0_ALGO=D_sym bulk_GaAs_scGW0_ALGO=D_sym_RPR bulk_GaAs_scGW0_sym bulk_GaAs_scGW0_sym_RPR bulk_GaAs_scGW_ALGO=D_sym bulk_GaAs_scGW_ALGO=D_sym_RPR bulk_GaAs_scGW_sym bulk_GaAs_scGW_sym_RPR bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_elastic_properties_ibrion6 bulk_SiO2_elastic_properties_ibrion6_RPR bulk_SiO2_elastic_properties_ibrion8 bulk_SiO2_elastic_properties_ibrion8_RPR bulk_SiO2_HSE CrS_RPR GaAs_LEPSILON GaAs_LEPSILON_LPEAD GaAs_LEPSILON_LPEAD_RPR GaAs_LEPSILON_RPR HEG_333_LW md_8_Cu_IALGO=38 md_8_Cu_IALGO=38_RPR md_8_Cu_IALGO=48 md_8_Cu_IALGO=48_RPR NiOsLDAU=2_x NiOsLDAU=2_z_RPR SiC8_GW0R SiC_HSE06_ALGO=A SiC_HSE06_ALGO=A_RPR SiC_HSE06_ALGO=D SiC_HSE06_ALGO=D_RPR SiC_phon SiC_phon_RPR Tl_y
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makefile.include.linux_intel
I'm attaching the
I would be much obliged if I could get this issue resolved.testsuite.log, OUTCAR of anderson_nve, and makefile.include
Regards,
Nidal