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Merge pull request #1337 from pxlxingliang/omp
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Docs: fix the bug of OMP_NUM_THREADS in examples/xx/xx/run.sh
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@pxlxingliang
pxlxingliang committed Sep 28, 2022
2 parents bcfb4c6 + 8c1078a commit 0704612
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Showing 23 changed files with 31 additions and 31 deletions.
4 changes: 2 additions & 2 deletions examples/band/lcao_Si2/run.sh
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Expand Up @@ -5,8 +5,8 @@ ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT1 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
cp INPUT2 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output

rm INPUT
4 changes: 2 additions & 2 deletions examples/band/pw_Al/run.sh
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Expand Up @@ -5,8 +5,8 @@ ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT1 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
cp INPUT2 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output

rm INPUT
4 changes: 2 additions & 2 deletions examples/berryphase/lcao_PbTiO3/run.sh
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Expand Up @@ -6,8 +6,8 @@ ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT-scf INPUT
cp KPT-scf KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output

cp INPUT-nscf-c INPUT
cp KPT-nscf-c KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
4 changes: 2 additions & 2 deletions examples/berryphase/pw_PbTiO3/run.sh
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Expand Up @@ -6,8 +6,8 @@ ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT-scf INPUT
cp KPT-scf KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output

cp INPUT-nscf-c INPUT
cp KPT-nscf-c KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
2 changes: 1 addition & 1 deletion examples/bravias_lattice/fcc_SiO2/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/bravias_lattice/hexagonal_MoS2/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/bravias_lattice/so_SnTe/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/charge_density/lcao_nspin1_Si2/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/charge_density/pw_nspin1_Al/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/charge_density/pw_nspin2_Fe/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/density_matrix/lcao_nspin1_Si2/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
4 changes: 2 additions & 2 deletions examples/dos/lcao_Si2/run.sh
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Expand Up @@ -6,10 +6,10 @@ ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT1 INPUT
cp KPT1 KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output

cp INPUT2 INPUT
CP KPT2 KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output

rm INPUT KPT
4 changes: 2 additions & 2 deletions examples/dos/pw_Al/run.sh
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Expand Up @@ -6,10 +6,10 @@ ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT1 INPUT
cp KPT1 KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output

cp INPUT2 INPUT
cp KPT2 KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output

rm INPUT KPT
2 changes: 1 addition & 1 deletion examples/electrostatic_potential/lcao_Si/run.sh
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Expand Up @@ -4,5 +4,5 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output

2 changes: 1 addition & 1 deletion examples/mulliken/lcao_Si2/run.sh
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Expand Up @@ -4,5 +4,5 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output

2 changes: 1 addition & 1 deletion examples/scf/lcao_Cu/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
2 changes: 1 addition & 1 deletion examples/scf/lcao_Si2/run.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
2 changes: 1 addition & 1 deletion examples/scf/lcao_ZnO/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
2 changes: 1 addition & 1 deletion examples/scf/pw_Si2/run.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
4 changes: 2 additions & 2 deletions examples/soc/pw_GaAs/run.sh
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Expand Up @@ -6,10 +6,10 @@ ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT-scf INPUT
cp KPT-scf KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output

cp INPUT-nscf INPUT
cp KPT-nscf KPT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output

rm INPUT KPT
4 changes: 2 additions & 2 deletions examples/wfc/lcao_ienvelope_Si2/run.sh
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Expand Up @@ -5,8 +5,8 @@ ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

cp INPUT1 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
cp INPUT2 INPUT
OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee ienvelope.output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee ienvelope.output

rm INPUT
2 changes: 1 addition & 1 deletion examples/wfc/lcao_scf_Si2/run.sh
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Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
2 changes: 1 addition & 1 deletion examples/wfc/pw_scf_Al/run.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -4,4 +4,4 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)

OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output

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