Hi all,
I made polymer through tleap and combined polymers and ionic liquids. EM
was operated but LINMIN FAILURE occurs sometimes. However, energy profile
seems reasonable.
It is problem that once I operate NPT simulation, it crushes immediately.
What can be the solution?
The logs of EM and NPT are shown below.
< EM >
NSTEP ENERGY RMS GMAX NAME NUMBER
90300 -4.4726E+03 3.1246E-03 1.3374E-01 S1 4978
BOND = 27.8764 ANGLE = 400.3408 DIHED =
700.4772
VDWAALS = -563.3815 EEL = -2895.5818 HBOND =
0.0000
1-4 VDW = 610.9665 1-4 EEL = -2561.4520 RESTRAINT =
0.0000
EPOLAR = -191.8186
Dipole convergence: rms = 0.169E+00 temperature = 0.00
... RESTARTED DUE TO LINMIN FAILURE ...
... RESTARTED DUE TO LINMIN FAILURE ...
***** REPEATED LINMIN FAILURE *****
***** SEE
http://ambermd.org/Questions/linmin.html FOR MORE INFO *****
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
90347 -4.4726E+03 2.2279E-03 3.3067E-02 S1 4978
BOND = 27.8763 ANGLE = 400.3410 DIHED =
700.4777
VDWAALS = -563.3840 EEL = -2895.5813 HBOND =
0.0000
1-4 VDW = 610.9668 1-4 EEL = -2561.4514 RESTRAINT =
0.0000
EPOLAR = -191.8183
Dipole convergence: rms = 0.169E+00 temperature = 0.00
< NPT >
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 16017.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 16014. NUM_NOSHAKE = 0 CORRECTED RNDFP = 16014.
| TOTAL # of degrees of freedom (RNDF) = 16014.
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 688445
| TOTAL SIZE OF NONBOND LIST = 688445
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 424.46 PRESS =
NaN
Etot = NaN EKtot = 5353.1271 EPtot =
NaN
BOND = 27.8763 ANGLE = 400.3410 DIHED =
700.4777
1-4 NB = 1221.9335 1-4 EEL = -3242.7424 VDWAALS =
-592.7252
EELEC = NaN EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 66.7873 VIRIAL = NaN VOLUME =
359686.6501
EPOLZ = NaN
Dipole convergence: rms = NaN temperature = 0.00
Density =
0.1457
------------------------------------------------------------------------------
--
*Junbeom Cho*
Integrated Ph. D. Student
Theoretical and Computational Soft Matters Laboratory
School of Chemical and Biological Engineering
Seoul National University
1, Gwanak-ro, Gwanak-gu, Seoul, 08826, Korea
Tel: +82-2-880-1529
E-mail: cjb0704.snu.ac.kr
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Received on Sun Jan 12 2020 - 08:30:01 PST
