test logic to run with different nprocs than the ref files if nprocs is specified
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@ -1,9 +1,9 @@
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---
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lmp_binary: ""
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nprocs: "4"
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nprocs: "2"
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args: "-cite none -k on g 2 -sf kk -pk kokkos newton on neigh half"
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mpiexec: "mpirun"
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mpiexec_numproc_flag: "--host localhost:4 -np"
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mpiexec_numproc_flag: "--host localhost:2 -np"
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tolerance:
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PotEng:
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abs: 1e-4
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@ -1,9 +1,9 @@
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---
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lmp_binary: ""
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nprocs: "4"
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nprocs: "2"
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args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
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mpiexec: "mpirun"
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mpiexec_numproc_flag: "--host localhost:4 -np"
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mpiexec_numproc_flag: "--host localhost:2 -np"
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tolerance:
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PotEng:
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abs: 1e-4
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@ -300,12 +300,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
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saved_nprocs = config['nprocs']
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# if the maximum number of procs is different from the value in the configuration file
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# then override the setting for this particular input script
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if max_np != int(config['nprocs']):
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# if the nprocs value in the configuration file is empty then use max_np for this particular input script
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if config['nprocs'] == "":
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config['nprocs'] = str(max_np)
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else:
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# otherwise use the nprocs value in the configuration file (4 for most examples)
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logger.info(f" Using nprocs {config['nprocs']} nprocs for {input_test} as specified in the config file.")
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logger.info(f" The maximum number of procs in the log files is {max_np}.")
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# store the value of nprocs
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# store the value of nprocs to name the generated log file
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nprocs = int(config['nprocs'])
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# if valgrind is used for mem check, the run command will be
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