hi folks.....thanks to all who offered suggestions.....using 1 processor and setting igb=3 and ntb = 0
in the minimization input file, i.e.,
Minimize ATP transition state.
&cntrl
imin=1,
maxcyc=100,
ntpr=5,
ntwr=5,
ntwx=5,
igb=3,
ntb=0,
&end
resulted in:
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -1.8797E+05 3.3075E+04 8.4517E+06 O 53631
BOND = 332248.5034 ANGLE = 7573.1490 DIHED = 3967.5694
VDWAALS = 37445.7110 EEL = -583344.9961 HBOND = 0.0000
1-4 VDW = 4810.9686 1-4 EEL = 9326.9858 CONSTRAINT = 0.0000
....so i thought, why don't i use the .rst file from this run and do a few more steps, this time on
2 processors? here's what you get:
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.8797E+05 3.3075E+04 8.4517E+06 O 53631
BOND = 332248.5043 ANGLE = 7573.1490 DIHED = 3967.5694
VDWAALS = 37445.7114 EEL = -583345.0258 HBOND = 0.0000
1-4 VDW = 4810.9686 1-4 EEL = 9326.9858 CONSTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
5 -9.6982E+05 4.3312E+05 1.1067E+08 O 53631
BOND = 332261.7460 ANGLE = 7573.1477 DIHED = 3967.5693
VDWAALS = 37446.3424 EEL = -1365211.1199 HBOND = 0.0000
1-4 VDW = 4810.9684 1-4 EEL = 9326.9857 CONSTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
10 -1.0523E+07 1.5842E+07 4.0478E+09 H2 34610
BOND = 332274.9550 ANGLE = 7573.1476 DIHED = 3967.5693
VDWAALS = 37446.9882 EEL = ************* HBOND = 0.0000
1-4 VDW = 4810.9684 1-4 EEL = 9326.9857 CONSTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
15 1.0429E+17 4.6498E+07 9.7004E+09 O 53631
BOND = ************* ANGLE = 7556.0906 DIHED = 3966.0898
VDWAALS = 37235.5593 EEL = -411953.2454 HBOND = 0.0000
1-4 VDW = 4807.8333 1-4 EEL = 9326.0769 CONSTRAINT = 0.0000
.......i also tried expanding the box size, playing with the closeness factor in the solvatebox
portion of tleap, etc.......back to 1 processor, i guess....and f.y.i., i also tried turning on
PME, the results were even worse......tjm
--
Todd J. Minehardt
Department of Chemistry
Princeton University
Princeton, NJ 08544-1009
Phone: 609.258.1932
Fax: 609.258.6746
tjm_at_princeton.edu
Received on Mon Jul 16 2001 - 06:28:46 PDT
