Common setup problem : No Frequency Warning: Difference between revisions
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(Created page with "If you use NOFRQS in the PATHDATA file then, make sure to use NOFRQS in the ODATA.CONNECT file. For example if the PATHDATA file looks like following: SLURM CYCLES 100 ADDP...") |
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For example if the PATHDATA file looks like following: |
For example if the PATHDATA file looks like following: |
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<pre> |
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SLURM |
SLURM |
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CYCLES 100 |
CYCLES 100 |
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PERMDIST |
PERMDIST |
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AMBER12 |
AMBER12 |
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</pre> |
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ODATA.CONNECT file should be : |
ODATA.CONNECT file should be : |
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<pre> |
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REOPTIMISEENDPOINTS |
REOPTIMISEENDPOINTS |
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UPDATES 20 4 20 10 4 |
UPDATES 20 4 20 10 4 |
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MAXBFGS 0.2 |
MAXBFGS 0.2 |
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AMBER12 start |
AMBER12 start |
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</pre> |
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Revision as of 13:56, 18 July 2019
If you use NOFRQS in the PATHDATA file then, make sure to use NOFRQS in the ODATA.CONNECT file.
For example if the PATHDATA file looks like following:
SLURM CYCLES 100 ADDPATH path.info.first TEMPERATURE 0.592 PLANCK 9.536D-14 EXEC /home/ab2480/svn/OPTIM/builds/AMBER/A12OPTIM NATOMS 68 COPYFILES perm.allow min.in coords.prmtop coords.inpcrd COPYOPTIM DIRECTION BA CONNECTREGION 1 2 200 CONNECTIONS 1 ITOL 10.0D0 NOFRQS GEOMDIFFTOL 0.3D0 EDIFFTOL 1.0D-4 PERMDIST AMBER12
ODATA.CONNECT file should be :
REOPTIMISEENDPOINTS UPDATES 20 4 20 10 4 NEWCONNECT 20 3 10.0 40.0 50 2.0 0.001 NEWNEB 40 400 0.1 NEBK 10.0 NOCISTRANS DIJKSTRA EXP DUMPALLPATHS CHECKCHIRALITY EDIFFTOL 1.0D-4 MAXERISE 1.0D-4 1.0D-2 GEOMDIFFTOL 0.1D0 BFGSTS 1000 20 200 0.01 100 BFGSMIN 1.0D-6 NOHESS NOFRQS PERMDIST MAXSTEP 0.2 TRAD 0.5 MAXMAX 1.0 BFGSCONV 1.0D-6 PUSHOPT 0.2 0.001 100 STEPS 1000 BFGSSTEPS 60000 MAXBFGS 0.2 AMBER12 start