mirror of https://github.com/QMCPACK/qmcpack.git
38 lines
1.1 KiB
Tcsh
Executable File
38 lines
1.1 KiB
Tcsh
Executable File
#!/bin/csh
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#COBALT -A QMC_2014_training
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#COBALT -O output_$jobid
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#COBALT -t 10
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#COBALT -n 1
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# location of codes
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set qmc = "/soft/applications/qmcpack/build_XL_real/bin/qmcapp"
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set convert = "/soft/applications/qmcpack/build_XL_real/bin/convert4qmc"
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### MODIFY FROM HERE ###
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###########################
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##### GAMESS #####
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###########################
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# general
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set nodes = 1
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set threads = 1
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set tasks = 1
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# Single Det
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set output_orbitals = "H2O.HF.output"
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# Multi-Det
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set output_ci = "CI.GAMESS.output"
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set thres = 0.0075
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set norb = 40
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# uncomment for single-determinant
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runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -add3BodyJ
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# uncomment for multi-determinant
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#runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -ci ${output_ci} -threshold ${thres} -readInitialGuess ${norb} -add3BodyJ
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mv sample.Gaussian-G2.xml H2O.HF.wfs.xml
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mv sample.Gaussian-G2.ptcl.xml H2O.ptcl.xml
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