Dear amber users
When I run the production phase of a MD, the job stopped without any error
information. Please see the last steps:
NSTEP = 290600 TIME(PS) = 631.200 TEMP(K) = 298.41 PRESS =
47.9
Etot = -73171.6271 EKtot = 18577.3447 EPtot =
-91748.9718
BOND = 756.3603 ANGLE = 1955.7886 DIHED =
2523.4286
1-4 NB = 918.8670 1-4 EEL = 9852.2794 VDWAALS =
10073.9039
EELEC = -117829.5996 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 7819.4240 VIRIAL = 7506.5783 VOLUME =
302376.3650
Density =
1.0242
Ewald error estimate: 0.1569E-03
------------------------------------------------------------------------------
NSTEP = 290700 TIME(PS) = 631.400 TEMP(K) = 298.30 PRESS =
217.6
Etot = -73079.6234 EKtot = 18570.4520 EPtot =
-91650.0755
BOND = 768.4407 ANGLE = 1974.3653 DIHED =
2536.8686
1-4 NB = 901.4012 1-4 EEL = 9797.2536 VDWAALS =
10390.1353
EELEC = -118018.5403 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 7759.3439 VIRIAL = 6338.5008 VOLUME =
302394.8007
Density =
1.0242
Ewald error estimate: 0.3631E-04
------------------------------------------------------------------------------
NSTEP = 290800 TIME(PS) = 631.600 TEMP(K) = 300.00 PRESS =
199.7
Etot = -73174.4074 EKtot = 18676.1712 EPtot =
-91850.5785
BOND = 749.0929 ANGLE = 1948.2000 DIHED =
2504.8235
1-4 NB = 926.1267 1-4 EEL = 9782.9339 VDWAALS =
10270.5276
EELEC = -118032.2830 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 7868.2667 VIRIAL = 6564.0002 VOLUME =
302419.3362
Density =
1.0241
Ewald error estimate: 0.6125E-04
------------------------------------------------------------------------------
NSTEP = 290900 TIME(PS) = 631.800 TEMP(K) = 300.97 PRESS =
173.0
Etot = -73018.3089 EKtot = 18736.5327 EPtot =
-91754.8416
BOND = 735.5990 ANGLE = 1964.0122 DIHED =
2500.9686
1-4 NB = 925.5924 1-4 EEL = 9761.1734 VDWAALS =
10195.4341
EELEC = -117837.6213 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 7916.8071 VIRIAL = 6786.8174 VOLUME =
302561.6959
Density =
1.0236
Ewald error estimate: 0.1065E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.003395 0.02(Removed)
NSTEP = 291000 TIME(PS) = 632.000 TEMP(K) = 300.53 PRESS =
33.3
Etot = -72907.6653 EKtot = 18709.3548 EPtot =
-91617.0201
BOND = 748.6672 ANGLE = 1993.3373 DIHED =
2509.6601
1-4 NB = 923.1896 1-4 EEL = 9787.3700 VDWAALS =
10018.8009
EELEC = -117598.0451 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 7946.1068 VIRIAL = 7728.4889 VOLUME =
302582.5235
Density =
1.0235
Ewald error estimate: 0.3124E-04
------------------------------------------------------------------------------
I restarted the MD but it stopped in the same step. Does any one know what
could be wrong? My input file is:
&cntrl
imin = 0, irest=1, ntx=7,
nstlim=500000, dt=0.002, scee = 1.2,
ntt=3, gamma_ln=1.0, tempi=300.0, temp0=300.0,
ntb = 2, ntp=1,pres0=1.0,
taup=2.0,
ntc=2, ntf=2,
ntr = 0,
ntwe=100, ntwx=100, ntpr=100,
cut = 10.0,
/
Thank you very much,
Miguel
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Received on Sun Jun 11 2006 - 06:07:20 PDT
