Dear all,
These are my input file (npt.in) and my results. Could tell how to fix the
problem ?
Thanks
Yeng-Tseng
npt.in
--------------------------------------------------------------
&cntrl
ntx=1, irest=0,
ntc=2, ntf=2,
nstlim=100000000,
ntpr=5, ntwx=10000,
ntwr=5,
dt=0.002, cut=8.,
ntt=1, tautp=10.0,rostat
temp0=310.0,tempi=0.0,
ntb=2, ntp=1, barostat=1,
ioutfm=1,
/
------------------------------------------------------------------------
resilts:
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 = 0.8332E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS
=-11792.2
Etot = 15798449.3741 EKtot = 0.0000 EPtot =
15798449.3741
BOND = 55292.1714 ANGLE = 45851.0237 DIHED =
151452.3746
1-4 NB = 20407146.5154 1-4 EEL = 213705.3102 VDWAALS =
3998354.4149
EELEC = -9073352.4361 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 0.0000 VIRIAL = 5179127.4155 VOLUME =
20341499.7936
Density =
0.9278
------------------------------------------------------------------------------
NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = NaN PRESS =
24156.2
Etot = NaN EKtot = NaN EPtot =
**************
BOND = 0.0000 ANGLE = 22365937.0361 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
**************
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 12582912.0000 VIRIAL = 1937562.8280 VOLUME =
20410526.7078
Density =
0.9247
------------------------------------------------------------------------------
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Received on Wed Jan 07 2015 - 23:00:03 PST
