Dear All,
I am running a constant surface tension simulation for a lipid bilayer with
TIP3P water, after treating the system with minimization and heating.
After running 1735 steps, the simulation was terminated with error:
*vlimit exceeded for step 1735; vmax = 36.7881*
I went through amber mailing list to short out this but haven't get over
this error. Following are the output and input files for constant surface
tension simulation:
1). The last five steps of mdout:
------------------------------------------------------------------------------
NSTEP = 1731 TIME(PS) = 122.462 TEMP(K) = 298.80 PRESS =
-91.2
Etot = -97016.5662 EKtot = 27167.5502 EPtot =
-124184.1164
BOND = 2038.0397 ANGLE = 8024.9141 DIHED =
4573.5582
1-4 NB = 2245.9637 1-4 EEL = -8137.7064 VDWAALS =
8542.2872
EELEC = -141471.1728 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8707.8767 VIRIAL = 9568.4910 VOLUME =
436886.7010
SURFTEN =
-88.8329
Density =
0.9749
Ewald error estimate: 0.1524E-05
------------------------------------------------------------------------------
NSTEP = 1732 TIME(PS) = 122.464 TEMP(K) = 299.44 PRESS =
-68.8
Etot = -97011.4312 EKtot = 27225.3013 EPtot =
-124236.7326
BOND = 2018.0758 ANGLE = 7988.6552 DIHED =
4580.1512
1-4 NB = 2246.0192 1-4 EEL = -8151.3022 VDWAALS =
8552.7792
EELEC = -141471.1110 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8719.6867 VIRIAL = 9368.4374 VOLUME =
436883.7151
SURFTEN =
-86.8008
Density =
0.9749
Ewald error estimate: 0.4167E-05
------------------------------------------------------------------------------
NSTEP = 1733 TIME(PS) = 122.466 TEMP(K) = 299.83 PRESS =
-47.6
Etot = -97011.4352 EKtot = 27260.8468 EPtot =
-124272.2819
BOND = 2020.0481 ANGLE = 7942.0973 DIHED =
4588.1579
1-4 NB = 2244.8143 1-4 EEL = -8170.2810 VDWAALS =
8568.4146
EELEC = -141465.5332 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8718.3490 VIRIAL = 9167.1057 VOLUME =
436881.6044
SURFTEN =
-74.1213
Density =
0.9749
Ewald error estimate: 0.2476E-04
------------------------------------------------------------------------------
NSTEP = 1734 TIME(PS) = 122.468 TEMP(K) = 299.92 PRESS =
-29.7
Etot = -97015.7172 EKtot = 27269.0714 EPtot =
-124284.7886
BOND = 2034.8483 ANGLE = 7918.7966 DIHED =
4596.3835
1-4 NB = 2241.9542 1-4 EEL = -8201.9951 VDWAALS =
8582.1423
EELEC = -141456.9185 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8708.0900 VIRIAL = 8988.1628 VOLUME =
436880.3199
SURFTEN =
-52.8906
Density =
0.9749
Ewald error estimate: 0.1619E-04
------------------------------------------------------------------------------
NSTEP = 1735 TIME(PS) = 122.470 TEMP(K) = 299.91 PRESS =
-9.4
Etot = -97014.3348 EKtot = 27267.9876 EPtot =
-124282.3225
BOND = 2045.6125 ANGLE = 7931.1125 DIHED =
4602.9317
1-4 NB = 2239.3833 1-4 EEL = -8249.8078 VDWAALS =
8594.3270
EELEC = -141445.8816 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8700.2075 VIRIAL = 8788.9502 VOLUME =
436879.7324
SURFTEN =
-26.9472
Density =
0.9749
Ewald error estimate: 0.1246E-04
------------------------------------------------------------------------------
2) The input file,
&cntrl
imin = 0,ntx = 5,irest = 1,
ntc = 2,ntf = 2,tol=0.000001,
ntb = 2,ntp = 3,taup = 1.0,
csurften = 3,gamma_ten = 10.0,ninterface = 2,
tempi = 300.,temp0 = 300.,ntt = 3,gamma_ln = 1.,
nstlim = 2500,dt = 0.002,ig=-1,cut = 9.,
iwrap = 1,
ntpr = 1,ntwr = 1,ntwx = 1,ntwe = 1,
/
Thanks,
Wei
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Received on Thu Jun 20 2013 - 18:30:03 PDT
