Hey All,
I am new to run MD simulations using AMBER package.
I get the following error when I run a NPT simulation. The system that I am
using as the input is taken from a NVT run for 4ns.
INPUT file:
water MD run-Newtonian dynamics-berendsen- temp and press coupl
&cntrl
imin = 0,
irest = 1,
ntx = 7,
ntpr = 100,
ntwx = 100,
ntwr = 1000,
ntb = 2,
ntf = 2,
ntc = 2,
cut = 7.0,
igb = 0,
nstlim = 2000000,
dt = 0.002,
ntt = 2,
ig = 71277,
tautp = 1.0,
tempi = 300.0,
temp0 = 300.0,
vlimit = 20,
pres0 = 1.0,
ntp = 2,
taup = 1.0
/
mdrun.err ( error file):
Warning: No xauth data; using fake authentication data for X11 forwarding.
Warning: No xauth data; using fake authentication data for X11 forwarding.
Warning: No xauth data; using fake authentication data for X11 forwarding.
Killed by signal 2.
Killed by signal 2.
forrtl: error (69): process interrupted (SIGINT)
Killed by signal 2.
mdrun.out ( last lines of this file):
Exited with exit code 1.
Resource usage summary:
CPU time : 209.55 sec.
Max Memory : 20 MB
Max Swap : 323 MB
Max Processes : 9
Max Threads : 9
The output (if any) follows:
p0_1089: p4_error: interrupt SIGSEGV: 11
p2_19438: p4_error: interrupt SIGSEGV: 11
p3_19460: p4_error: interrupt SIGSEGV: 11
p0_1089: (346.199219) net_send: could not write to fd=4, errno = 32
PS:
Read file <mdrun.err> for stderr output of this job.
filename.out (last lines of the filename.out file):
NSTEP = 57500 TIME(PS) = 4115.000 TEMP(K) = 346.28 PRESS =
12.6
Etot = -1549.1138 EKtot = 444.8749 EPtot = -
1993.9887
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
283.9977
EELEC = -2277.9864 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 220.9979 VIRIAL = 219.2103 VOLUME =
6561.5010
Density =
0.9848
Ewald error estimate: 0.2671E-03
vlimit exceeded for step 57542 ; vmax = 21.0570199902868
vlimit exceeded for step 57543 ; vmax = 32.5515081029843
Could anyone please let me know how to solve this problem??
Thanks in advance,
Suma
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Received on Sun Aug 12 2007 - 06:07:54 PDT
