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@@ -14,18 +14,19 @@ echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" | |
| . /shared/spack/share/spack/setup-env.sh ###--- For bash Shell | ||
| spack load [email protected] [email protected] [email protected] intel-oneapi-mkl@2022 cmake%[email protected] gmake%[email protected] ninja openmpi%[email protected] [email protected]%[email protected] p4est ^openmpi | ||
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| # export DFTFE_PATH=/home/nikhilk/dftfe/chebFiltSP/build/release/complex/ | ||
| export DFTFE_PATH=/home/nikhilk/dftfe/energyResidual/build/release/complex | ||
| export UCX_LOG_LEVEL=ERROR | ||
| export OMP_NUM_THREADS=1 | ||
| export DFTFE_NUM_THREADS=1 | ||
| export DEAL_II_NUM_THREADS=1 | ||
| export ELPA_DEFAULT_omp_threads=1 | ||
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| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_2.prm > outputMg2x_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_3.prm > outputMg2x_3 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_4.prm > outputMg2x_4 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_5.prm > outputMg2x_5 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_6.prm > outputMg2x_6 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileBe.prm > outputBe | ||
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| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1.prm > outputMg2x_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_2.prm > outputMg2x_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_3.prm > outputMg2x_3 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_4.prm > outputMg2x_4 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_5.prm > outputMg2x_5 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_6.prm > outputMg2x_6 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_7.prm > outputMg2x_7 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileBe.prm > outputBe | ||
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
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@@ -14,36 +14,36 @@ echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" | |
| . /shared/spack/share/spack/setup-env.sh ###--- For bash Shell | ||
| spack load [email protected] [email protected] [email protected] intel-oneapi-mkl@2022 cmake%[email protected] gmake%[email protected] ninja openmpi%[email protected] [email protected]%[email protected] p4est ^openmpi | ||
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| export DFTFE_PATH=/home/nikhilk/dftfe/publicGithubDevelop/build/release/real/ | ||
| export UCX_LOG_LEVEL=ERROR | ||
| export OMP_NUM_THREADS=1 | ||
| export DFTFE_NUM_THREADS=1 | ||
| export DEAL_II_NUM_THREADS=1 | ||
| export ELPA_DEFAULT_omp_threads=1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_0.prm > output_MD_0 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_1.prm > output_MD_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe Input_MD_2.prm > output_MD_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_2.prm > outputMg2x_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_3.prm > outputMg2x_3 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_4.prm > outputMg2x_4 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_5.prm > outputMg2x_5 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_6.prm > outputMg2x_6 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_12.prm > outputMg2x_12 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileMg2x_13.prm > outputMg2x_13 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 ./dftfe parameterFileBe.prm > outputBe | ||
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| srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_1.prm > outputN2_1 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_2.prm > outputN2_2 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_3.prm > outputN2_3 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_4.prm > outputN2_4 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_5.prm > outputN2_5 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_9.prm > outputMg2x_9 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_10.prm > outputMg2x_10 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_11.prm > outputMg2x_11 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_14.prm > outputMg2x_14 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_15.prm > outputMg2x_15 | ||
| srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_16.prm > outputMg2x_16 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_0.prm > output_MD_0 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_1.prm > output_MD_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe Input_MD_2.prm > output_MD_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1.prm > outputMg2x_1 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_2.prm > outputMg2x_2 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_3.prm > outputMg2x_3 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_4.prm > outputMg2x_4 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_5.prm > outputMg2x_5 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_6.prm > outputMg2x_6 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_7.prm > outputMg2x_7 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_12.prm > outputMg2x_12 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_13.prm > outputMg2x_13 | ||
| srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileBe.prm > outputBe | ||
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| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_1.prm > outputN2_1 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_2.prm > outputN2_2 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_3.prm > outputN2_3 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_4.prm > outputN2_4 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileN2_5.prm > outputN2_5 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_8.prm > outputMg2x_8 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_9.prm > outputMg2x_9 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_10.prm > outputMg2x_10 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_11.prm > outputMg2x_11 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_14.prm > outputMg2x_14 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_15.prm > outputMg2x_15 | ||
| srun -n 6 --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_16.prm > outputMg2x_16 | ||