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simplify multi-replica run by passing per-replica parameters as variables on the command line

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Axel Kohlmeyer
2016-11-16 14:22:20 -05:00
parent f617993944
commit 683f514fac
10 changed files with 31 additions and 145 deletions
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examples/USER/misc/grem/lj-6rep/double-re-short.py
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@ -51,9 +51,9 @@ for exchange in arange(starting_ex,max_exchange):
os.chdir(path+"/%s" % lambdas[l])
#os.system("cp restart_file restart_file%d" % exchange)
if (nproc > 1):
os.system("mpirun -np %d " + lmp + " -in " + inp + " > output" % nproc)
os.system("mpirun -np %d " + lmp + " -in ../" + inp + " -var lambda %g -var eta %g -var enthalpy %g > output" % (nproc, lambdas[l], eta, H))
if (nproc == 1):
os.system(lmp + " -in " + inp + " > output")
os.system(lmp + " -in ../" + inp + " -var lambda %g -var eta %g -var enthalpy %g > output" % (lambdas[l], eta, H))
os.system("grep -v '[a-zA-Z]' output | awk '{if(NF==6 && NR>19)print $0}' | awk '{print $3}' >ent")
enthalpy[l] = os.popen("tail -n 1 ent").read()
ee = loadtxt("ent")