Hi all,
I'm trying to running polarizable simulation with modified force field
which is written in frcmod files.
EM is properly operated but when I try to run npt simulation, it stops at
the first step and says "This is usually a symptom of some deeper problem
with the energetics of the system.
My input script and log is as follow.
What can be the solution?
Any advice would be grateful
PEO-TFSI-Li
&cntrl
imin=0, igb=0, irest=0, ntx=1,
nstlim=50000, dt=0.001,
ntt=1, gamma_ln=0.0, ig=-1,
tempi=423.0, temp0=423.0, tautp=0.1,
ntp=1, pres0=1.0, taup=2.0,
comp=111.51,
ntb=2, ntc=2, ntf=2,
ntwe=1000, ntwx=1000, ntpr=1000, ntwr=1000,
cut=10.0, scnb=1.0, scee=1.0,
scqd=1.25, scdd=1.0,
ipol=1, nrespa=1,
iwrap=1,
chnglpfrc=1,
lpaa=0.5,0.5,
lpbb=0.5,0.5,
lpcc=0.0,0.0,
/
&ewald
frameon=1, chngmask=1,
verbose=0, ew_type=0,
indmeth=3, scaldip=1,
scalqddd=1, vdwmeth=1,
diptol=0.001,
diptau=9.0, ithole=1,
/
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 0
Sum of charges from parm topology file = -0.00052995
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 13837.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 13834. NUM_NOSHAKE = 0 CORRECTED RNDFP = 13834.
| TOTAL # of degrees of freedom (RNDF) = 13834.
---------------------------------------------------
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 = 1072065
| TOTAL SIZE OF NONBOND LIST = 1072065
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 502.10 PRESS =
NaN
Etot = NaN EKtot = 5244.7829 EPtot =
NaN
BOND = 146.7381 ANGLE = 954.0864 DIHED =
4268.2061
1-4 NB = 1933.8019 1-4 EEL = -1196.6003 VDWAALS =
242302019.5467
EELEC = NaN EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 85.8978 VIRIAL = NaN VOLUME =
965776.8188
EPOLZ = NaN
Dipole convergence: rms = NaN temperature = 0.00
Density =
0.0543
------------------------------------------------------------------------------
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 8 11 12
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
--
*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 Fri Jan 10 2020 - 00:00:01 PST
