From: jose correa (corrjose_at_gmail.com)
Date: Fri Jan 23 2009 - 12:40:22 CST
Dear all
I try to minimized a protein for 10000 steps, but, it does not work, does
somebody explain me what happen?. Thank you
Info: CREATING 688 COMPUTE OBJECTS
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.44089e-16 AT 0.121031
Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.04308e-13 AT 11.9138
Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 1.69407e-21 AT 11.9974
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.09878e-16 AT 11.9974
Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138
Info: Interactive MD listening on port 3000.
Info: Entering startup phase 8 with 10528 kB of memory in use.
Info: Finished startup with 16424 kB of memory in use.
TCL: Minimizing for 10000 steps
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
PRESSURE: 0 0 0 0 0 0 0 0 0 0
GPRESSURE: 0 0 0 0 0 0 0 0 0 0
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
TOTAL2 TOTAL3 TEMPAVG
ENERGY: 0 6615236.8684 99999999.9999 99999999.9999
99999999.9999 -11393.6579 99999999.9999 0.0000
0.0000 0.0000 99999999.9999 0.0000 99999999.9999
99999999.9999 0.0000
INITIAL STEP: 1e-06
GRADIENT TOLERANCE: nan
BRACKET: 0 nan nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 5e-07
GRADIENT TOLERANCE: nan
Jose Correa-Basurto
ESM-IPN, Mexico
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