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test scripts

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This commit is contained in:
Steve Plimpton
2022-05-17 12:44:11 -06:00
parent 1f4ad99177
commit 510e78d4d3
37 changed files with 72044 additions and 18 deletions
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examples/amoeba/Test.sh Normal file
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# run test problems
# dimer
../../src/lmp_mpi < in.water_dimer.amoeba
mv log.lammps log.water_dimer.amoeba.1.test
mv dump.water_dimer dump.water_dimer.amoeba.1.test
mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba
mv log.lammps log.water_dimer.amoeba.4.test
mv dump.water_dimer dump.water_dimer.amoeba.4.test
../../src/lmp_mpi < in.water_dimer.hippo
mv log.lammps log.water_dimer.hippo.1.test
mv dump.water_dimer dump.water_dimer.hippo.1.test
mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo
mv log.lammps log.water_dimer.hippo.4.test
mv dump.water_dimer dump.water_dimer.hippo.4.test
# hexamer
../../src/lmp_mpi < in.water_hexamer.amoeba
mv log.lammps log.water_hexamer.amoeba.1.test
mv dump.water_hexamer dump.water_hexamer.amoeba.1.test
mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba
mv log.lammps log.water_hexamer.amoeba.4.test
mv dump.water_hexamer dump.water_hexamer.amoeba.4.test
../../src/lmp_mpi < in.water_hexamer.hippo
mv log.lammps log.water_hexamer.hippo.1.test
mv dump.water_hexamer dump.water_hexamer.hippo.1.test
mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo
mv log.lammps log.water_hexamer.hippo.4.test
mv dump.water_hexamer dump.water_hexamer.hippo.4.test
# water box
../../src/lmp_mpi < in.water_box.amoeba
mv log.lammps log.water_box.amoeba.1.test
mv dump.water_box dump.water_box.amoeba.1.test
mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba
mv log.lammps log.water_box.amoeba.32.test
mv dump.water_box dump.water_box.amoeba.32.test
../../src/lmp_mpi < in.water_box.hippo
mv log.lammps log.water_box.hippo.1.test
mv dump.water_box dump.water_box.hippo.1.test
mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo
mv log.lammps log.water_box.hippo.32.test
mv dump.water_box dump.water_box.hippo.32.test
# ubiquitin
../../src/lmp_mpi < in.ubiquitin
mv log.lammps log.ubi.1.test
mv dump.ubi dump.ubi.1.test
mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin
mv log.lammps log.ubi.32.test
mv dump.ubi dump.ubi.32.test