imin = 0, irest = 0, nrun = 1, ntx = 1,
nstlim = 100000, nsnb = 20,
tempi=0.0, temp0 = 100.0,
ntt = 1, npscal = 1, ntb = 2, ntp = 1, taup = 0.01,
ntc = 2, ntf = 2, idiel = 1, cut = 8.0, scee = 2.0,
ntwx= 10, ntwe = 10,
&end
The problem is:
COORDINATE RESETTING (SHAKE) WAS NOT ACCOMPLISHED
WITHIN 3000 ITERATIONS
A V E R A G E S O V E R 2 S T E P S
NSTEP = 2 TIME(PS) = 0.002 TEMP(K) =nan PRESS =6836925.56
Etot = nan EKtot = nan EPtot = -343158.7668
BOND = 385.5456 ANGLE = 1465.9225 DIHED = 3098.4707
1-4 NB = 2020.6142 1-4 EEL = 19031.9775 VDWAALS = 66609.2457
EELEC = -435770.5429 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = ************ VIRIAL = -43690.6311 VOLUME = 1002283.7538
Density = 0.8629
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 2 TIME(PS) = 0.002 TEMP(K) =nan PRESS =6843395.07
Etot = nan EKtot = nan EPtot = 25514.9252
BOND = 0.4103 ANGLE = 2.4944 DIHED = 0.3258
1-4 NB = 0.0316 1-4 EEL = 3.5962 VDWAALS = 7380.1489
EELEC = 18133.6216 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = ************ VIRIAL = 186002.3109 VOLUME = 14673.9302
Density = 0.0126
------------------------------------------------------------------------------
FATAL ERROR
******************************************************
What is Nan and how I can get the pressure uder control
Note I did minimization for 10000nstlim before,
Thanks in advance.
Laila
Received on Wed Jun 28 2000 - 03:14:39 PDT
