VASP 5.4.4 and VASP 5.4.1 on the 6.1.2 testsuite

[Dankomaister]

In the process of compiling a version of VASP 6 to run on our supercomputer I was testing the already installed versions of VASP 5.4.4 and VASP 5.4.1 on the testsuite that comes with VASP 6 (6.1.2).

I noticed that many (around 150) tests fail for VASP 5.4.4 and VASP 5.4.1 even when setting VASP_TESTSUITE_SKIP_VASP6="Y".

So I tried to compile my own version of VASP 5.4.4 including the latest patch and using the “makefile.include.linux_intel” makefile with several different versions of the intel compiler toolchains 2018, 2019 and 2020.
However, there are still some (73) test that fails, namely these:

Code: Select all

andersen_nve
andersen_nve_constrain
andersen_nve_constrain_fixed
andersen_nve_constrain_fixed_MDALGO=11
andersen_nve_constrain_fixed_MDALGO=11_RPR
andersen_nve_constrain_fixed_RPR
andersen_nve_constrain_MDALGO=11
andersen_nve_constrain_MDALGO=11_RPR
andersen_nve_constrain_RPR
andersen_nve_fixed
andersen_nve_fixed_MDALGO=11
andersen_nve_fixed_MDALGO=11_RPR
andersen_nve_fixed_RPR
andersen_nve_MDALGO=11
andersen_nve_MDALGO=11_RPR
andersen_nve_RPR
andersen_nvt
andersen_nvt_fixed
andersen_nvt_fixed_MDALGO=11
andersen_nvt_fixed_MDALGO=11_RPR
andersen_nvt_fixed_RPR
andersen_nvt_MDALGO=11
andersen_nvt_MDALGO=11_RPR
andersen_nvt_RPR
bulk_CoO_wurzite_ISPIN=2_ISYM=2
bulk_CoO_wurzite_ISPIN=2_ISYM=2_RPR
bulk_CoO_wurzite_SOC_G0W0_sym
bulk_CoO_wurzite_SOC_G0W0_sym_RPR
bulk_GaAs_G0W0_nosym
bulk_GaAs_G0W0_nosym_RPR
bulk_GaAs_G0W0_sym
bulk_GaAs_G0W0_sym_RPR
bulk_GaAs_GW0_nosym
bulk_GaAs_GW0_nosym_RPR
bulk_GaAs_scGW0_ALGO=D_sym
bulk_GaAs_scGW0_ALGO=D_sym_RPR
bulk_GaAs_scGW0_nosym
bulk_GaAs_scGW0_nosym_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_nosym
bulk_GaAs_scGW_nosym_RPR
bulk_GaAs_scGW_sym
bulk_GaAs_scGW_sym_RPR
bulk_InP_SOC_G0W0_nosym
bulk_InP_SOC_G0W0_nosym_RPR
bulk_InP_SOC_G0W0_sym
bulk_InP_SOC_G0W0_sym_RPR
GaAs_LCALCEPS
GaAs_LCALCEPS_RPR
GaAs_LEPSILON_LPEAD
GaAs_LEPSILON_LPEAD_RPR
ivdw_CF_d2_ewald
ivdw_CF_d2_ewald_RPR
ivdw_CF_fi
ivdw_CF_fi_RPR
ivdw_CF_hi_ewald
ivdw_CF_hi_ewald_RPR
ivdw_CF_ts_ewald
ivdw_CF_ts_ewald_RPR
ivdw_CF_tsscs_ewald
ivdw_CF_tsscs_ewald_RPR
langevin_nve
langevin_nve_RPR
langevin_nvt
langevin_nvt_RPR
Pd111+O
SiC_GW
SiC_GW_RPR
SiC_phon_RPR
Si_LOPTICS_TETRA

I also tried this on another supercomputer with the same results.

Is this an expected behavior when running VASP 5.4.4 or VASP 5.4.1 on the testsuite?
Should these tests listed above be excluded for VASP 5.4.4 and VASP 5.4.1?
Or is there something strange going on?

[henrique_miranda]

The test suite is prepared for the VASP version with which it is distributed.
As such some tests might fail when a different version is used. This is to be expected.
This is even more so the case when comparing different major releases of the code (VASP 5 to VASP 6).

No official test suite was distributed with VASP 5.

[Dankomaister]

Ok thanks for the reply that is good to know!
I will just ignore these errors then when testing differently compiled versions of vasp 5.4.4