that's right. I use the new prmtop for heat's step that modified with
parmed.py and lost some information!
when I use the original prmtop file, I see running don't complete without
error!
-------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 101304.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 101304. NUM_NOSHAKE = 0 CORRECTED RNDFP = 101304.
| TOTAL # of degrees of freedom (RNDF) = 101304.
---------------------------------------------------
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
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 9589386
| TOTAL SIZE OF NONBOND LIST = 9589386
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
0.0
Etot = -223351.4450 EKtot = 0.0000 EPtot =
-223351.4450
BOND = 120.9103 ANGLE = 502.5561 DIHED =
2250.5720
1-4 NB = 725.5887 1-4 EEL = 7583.4096 VDWAALS =
39578.8316
EELEC = -274113.3132 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.1222E-03
-----------------------------------------------------------------------
my input file (heat.in) :
heat complex
&cntrl
imin=0,irest=0,ntx=1,
nstlim=40000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=100, ntwx=100,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1,
restraintmask = ':!(:WAT) & !(:Cl-) & !(:Na+)' ! keep solutes fixed,
restraint_wt=2.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
Can you help me? I am confused why it isn't terminated!
Thanks a lot.
Best Regards
Fatemeh
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 08 2015 - 01:00:02 PDT
