varsha gautham wrote:
Hello sir,
On giving gmxdump its giving me an error saying "segmentation fault.
99.9% of the time there is more information available. Check your
stdout, stderr and the .log file.
My
box size is 6x6X6.Am trying to run it it vaccum for 250 ps wit 50000
timesteps and with columb type=PME. I read from mailing list that PME
calculations requires large amount of memory space.Is this an issue with
dimension of box or with the system memory allocation ?Here's my log file.
You don't need/want PME for a system with only 106 atoms. A vacuum
simulation also isn't likely to tell you anything useful.
T-Coupling : 106 (total 106 atoms)
Energy Mon. : 106 (total 106 atoms)
Acceleration: 106 (total 106 atoms)
Freeze : 106 (total 106 atoms)
User1 : 106 (total 106 atoms)
User2 : 106 (total 106 atoms)
VCM : 106 (total 106 atoms)
XTC : 106 (total 106 atoms)
Or. Res. Fit: 106 (total 106 atoms)
QMMM : 106 (total 106 atoms)
ben-nch0.xtc frame 0:
natoms= 1 step= 0 time=-2.9120485e-05 prec=2.8026e-45
box (3x3):
box[ 0]={-2.89059e-05, 3.98821e-34, -2.39380e-05}
box[ 1]={ 3.98770e-34, 1.40130e-45, -2.91168e-05}
box[ 2]={-1.96789e+00, -2.91207e-05, -1.96789e+00}
x (1x3):
Segmentation fault
------------------------------------------------------------------------
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