From: ipsita basu (ibasu788_at_gmail.com)
Date: Mon Jan 25 2010 - 00:15:51 CST
Dear all,
I want to run simulation of a previously equilibrated bilayer.
But the problem is that after some time the job is aborted. My input is
attached with this mail. What should I done to solve this? The error part is
given below:
Info: LARGEST PATCH (21) HAS 10791 ATOMS
Info: CREATING 2469 COMPUTE OBJECTS
Info: Entering startup phase 4 with 27816 kB of memory in use.
Info: PME using 1 and 1 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 0
Info: PME TRANS LOCATIONS: 0
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Entering startup phase 5 with 29048 kB of memory in use.
Info: Entering startup phase 6 with 29048 kB of memory in use.
Measuring processor speeds... Done.
Info: Entering startup phase 7 with 29048 kB of memory in use.
Info: CREATING 2469 COMPUTE OBJECTS
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 3.70577e-22 AT 11.9974
Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.62384e-17 AT 11.9974
Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE:
2.91168e-22 AT 11.9974
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 4.21309e-16 AT 11.9138
Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 3.17637e-22 AT 11.9974
Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.72001e-17 AT 11.9974
....
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: Entering startup phase 8 with 30392 kB of memory in use.
Info: Finished startup with 33976 kB of memory in use
TCL: Minimizing for 5000 steps
PRESSURE: 0 nan nan nan nan nan nan nan nan nan
GPRESSURE: 0 nan nan nan nan nan nan nan nan nan
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2 TOTAL3
TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG
GPRESSAVG
ENERGY: 0 2800530.4389 631684.4468 4744.6505
65.6101 99999999.9999 99999999.9999 0.0000 0.0000
0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999
0.0000 nan nan 259701.4139 99999999.9999
99999999.9999
259701.4139 99999999.9999 99999999.9999
OPENING EXTENDED SYSTEM TRAJECTORY FILE
INITIAL STEP: 1e-06
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 2.5e-07
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
......
INITIAL STEP: 1e-300
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
So please help me .
Thanking You
Ipsita Basu
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
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