67 lines
1.9 KiB
Bash
67 lines
1.9 KiB
Bash
# run test problems
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# dimer
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../../src/lmp_mpi < in.water_dimer.amoeba
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mv log.lammps log.water_dimer.amoeba.1.test
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mv dump.water_dimer dump.water_dimer.amoeba.1.test
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mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.amoeba
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mv log.lammps log.water_dimer.amoeba.4.test
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mv dump.water_dimer dump.water_dimer.amoeba.4.test
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../../src/lmp_mpi < in.water_dimer.hippo
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mv log.lammps log.water_dimer.hippo.1.test
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mv dump.water_dimer dump.water_dimer.hippo.1.test
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mpirun -np 4 ../../src/lmp_mpi < in.water_dimer.hippo
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mv log.lammps log.water_dimer.hippo.4.test
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mv dump.water_dimer dump.water_dimer.hippo.4.test
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# hexamer
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../../src/lmp_mpi < in.water_hexamer.amoeba
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mv log.lammps log.water_hexamer.amoeba.1.test
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mv dump.water_hexamer dump.water_hexamer.amoeba.1.test
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mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.amoeba
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mv log.lammps log.water_hexamer.amoeba.4.test
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mv dump.water_hexamer dump.water_hexamer.amoeba.4.test
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../../src/lmp_mpi < in.water_hexamer.hippo
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mv log.lammps log.water_hexamer.hippo.1.test
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mv dump.water_hexamer dump.water_hexamer.hippo.1.test
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mpirun -np 4 ../../src/lmp_mpi < in.water_hexamer.hippo
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mv log.lammps log.water_hexamer.hippo.4.test
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mv dump.water_hexamer dump.water_hexamer.hippo.4.test
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# water box
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../../src/lmp_mpi < in.water_box.amoeba
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mv log.lammps log.water_box.amoeba.1.test
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mv dump.water_box dump.water_box.amoeba.1.test
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mpirun -np 32 ../../src/lmp_mpi < in.water_box.amoeba
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mv log.lammps log.water_box.amoeba.32.test
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mv dump.water_box dump.water_box.amoeba.32.test
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../../src/lmp_mpi < in.water_box.hippo
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mv log.lammps log.water_box.hippo.1.test
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mv dump.water_box dump.water_box.hippo.1.test
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mpirun -np 32 ../../src/lmp_mpi < in.water_box.hippo
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mv log.lammps log.water_box.hippo.32.test
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mv dump.water_box dump.water_box.hippo.32.test
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# ubiquitin
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../../src/lmp_mpi < in.ubiquitin
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mv log.lammps log.ubi.1.test
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mv dump.ubi dump.ubi.1.test
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mpirun -np 32 ../../src/lmp_mpi < in.ubiquitin
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mv log.lammps log.ubi.32.test
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mv dump.ubi dump.ubi.32.test
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