35 lines
1.2 KiB
Bash
Executable File
35 lines
1.2 KiB
Bash
Executable File
#!/bin/sh
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# run test problems.
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EXE=${1-../../src/lmp_mpi}
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DATE=$(date +%1d%b%y)
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# dimer
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${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.1
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mpirun -np 4 ${EXE} -in in.water_dimer.amoeba -log log.${DATE}.water_dimer.amoeba.g++.4
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${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.1
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mpirun -np 4 ${EXE} -in in.water_dimer.hippo -log log.${DATE}.water_dimer.hippo.g++.4
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# hexamer
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${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.1
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mpirun -np 4 ${EXE} -in in.water_hexamer.amoeba -log log.${DATE}.water_hexamer.amoeba.g++.4
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${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.1
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mpirun -np 4 ${EXE} -in in.water_hexamer.hippo -log log.${DATE}.water_hexamer.hippo.g++.4
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# water box
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${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.1
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mpirun -np 4 ${EXE} -in in.water_box.amoeba -log log.${DATE}.water_box.amoeba.g++.4
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${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.1
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mpirun -np 4 ${EXE} -in in.water_box.hippo -log log.${DATE}.water_box.hippo.g++.4
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# ubiquitin
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${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.1
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mpirun -np 4 ${EXE} -in in.ubiquitin -log log.${DATE}.ubiquitin.g++.4
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