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OMP_NUM_THREADS=1

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srun -n 8 -c 32

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srun -n 4 -c 32

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==================================================================
SUMMARY:
==================================================================
The following tests failed, please check the output file manually:
SiC_HSE06_ALGO=A SiC_HSE06_ALGO=A_RPR SiC_HSE06_ALGO=D SiC_HSE06_ALGO=D_RPR 

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RK
Ryan Kingsbury
Additional comments•2020-09-03 15:16:37
The NERSC-provided vasp binary (6.1.0-knl) fails the SiC_HSE06_* tests (4 tests total) in the built-in VASP testsuite. I encountered this problem because I am compiling a patched version of VASP 6.1 and wish to validate it using the built-in test suite. I understand that the VASP-provided test suite is designed to be run with 1, 2, 4 or 8 MPI ranks and have run the test suite on a single KNL node with the following srun commands:

OMP_NUM_THREADS=1
VASP_TESTSUITE_EXE_STD='srun -N 1 -n 8 -c 32 --cpu_bind=cores vasp_std`
and
VASP_TESTSUITE_EXE_STD='srun -N 1 -n 4 -c 32 --cpu_bind=cores vasp_std'

The exact test output was

==================================================================
SUMMARY:
==================================================================
The following tests failed, please check the output file manually:
SiC_HSE06_ALGO=A SiC_HSE06_ALGO=A_RPR SiC_HSE06_ALGO=D SiC_HSE06_ALGO=D_RPR

and an example output from a single failing test is

exiting run_recipe SiC_HSE06_ALGO=A
ERROR: the frequencies are different, please check
--------------------------------------------------
f= 820.46 cm-1
f= 820.46 cm-1
f= 820.46 cm-1
---------------------------------------------------------------------------
Comparing files: freq and freq.ref
3 number(s) differ.
Max diff.: 0.389999999999986
(at row number: 1 column number: 2 )
Tolerance: 0.250000000000000
---------------------------------------------------------------------------
ERROR: the test yields different results for the energies, please check
-----------------------------------------------------------------------
-17.68675223
-17.68675223
-17.68442408
-17.68442408
-17.68443044
-17.68443044
-17.68443016
-17.68443016
-17.68442175
-17.68442175
---------------------------------------------------------------------------
Comparing files: energy_outcar and energy_outcar.ref
10 number(s) differ.
#!/bin/bash
Max diff.: 0.124483999999999
(at row number: 7 column number: 1 )
Tolerance: 5.000000000000000E-004

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srun -N 1 -n 8 -c 32

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export VASP_TESTSUITE_TESTS="SiC_HSE SiC_HSE_RPR"

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CPP_OPTIONS= -DHOST=\"VASP6.1.1-r2SCAN-MP\"\
             -DMPI -DMPI_BLOCK=8000 -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Dvasp6 \
             -Duse_bse_te \
             -Dtbdyn \
             -Dfock_dblbuf \
             -D_OPENMP \
             -Duse_shmem \
             -Dshmem_bcast_buffer \
             -Dshmem_rproj \
             -Dmemalign64 \
             -D_OPENMP45 -DSIMD512 \
             -DIntelKNL \
             -DVASP2WANNIER90v2 \
             -Dlibbeef \
             -DPROFILING
CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC         = ftn -qopenmp
FCL        = ftn -qopenmp #-mkl
FREE       = -free -names lowercase

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-DSIMD512

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-DSIMD512