Common setup problem : No Frequency Warning: Difference between revisions
(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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Revision as of 13:54, 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