Dear Amber Users,
While running constant pressure equilibration after minimization I get the
following error
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 244.40 PRESS =
-970.2
Etot = -104060.6456 EKtot = 18506.4151 EPtot =
-122567.0608
BOND = 6004.1655 ANGLE = 1318.8747 DIHED =
205.2874
1-4 NB = 268.8998 1-4 EEL = 6739.7131 VDWAALS =
16210.2078
EELEC = -153314.2091 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 6364.7776 VIRIAL = 19079.4210 VOLUME =
606942.3409
Density =
0.3860
Ewald error estimate: 0.2196E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
vlimit exceeded for step 1; vmax = 365.9801
vlimit exceeded for step 2; vmax = **********
Cutoff list exceeds largest sphere in unit cell!!
Big problems with imaging!!
a,b,c = -2657.98543929398 -2905.83555703571
-2944.45054589669
alpha,beta,gamma = 90.0000000000000 90.0000000000000
90.0000000000000
cutlist,sphere = 12.0000000000000 -4254.13577111319
My box size at the end of the restrt file is
31.6151235 20.5042650 20.2549018 30.5647303 19.7036730 20.9812529
79.4314415 86.8382135 87.9921868 90.0000000 90.0000000 90.0000000
along with this :
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
sander 00000000005358E4 Unknown Unknown Unknown
sander 00000000006E8B56 Unknown Unknown Unknown
sander 00000000004E2979 Unknown Unknown Unknown
sander 00000000004ADD75 Unknown Unknown Unknown
sander 00000000004A9DA8 Unknown Unknown Unknown
sander 0000000000404B02 Unknown Unknown Unknown
libc.so.6 0000003CB9C1D994 Unknown Unknown Unknown
sander 0000000000404A29 Unknown Unknown Unknown
The input file consists of solvent box with monomers. Thanks for any
suggestion on this.
Kirtana
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Received on Sat Dec 03 2011 - 12:00:02 PST
