[gmx-users] Segmentation fault

Vo Cam Quy quyviolet at gmail.com
Wed Oct 29 12:54:55 CET 2014


Dear All,
I am running my energy minimization using gromacs 4.6.5 and have got this
problem
Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+02
   Number of steps    =       100000
[uc1n996:06400] *** Process received signal ***
[uc1n996:06400] Signal: Segmentation fault (11)
[uc1n996:06400] Signal code: Address not mapped (1)
[uc1n996:06400] Failing at address: 0x2ae4edece048
[uc1n996:06400] [ 0] /lib64/libpthread.so.0() [0x315fe0f710]
[uc1n996:06400] [ 1]
/opt/bwhpc/common/chem/gromacs/4.6.5/lib/libgmx_mpi.so.8(do_nonbonded_listed+0x71d)
[0x2afce6f43b7d]
[uc1n996:06400] [ 2]
/opt/bwhpc/common/chem/gromacs/4.6.5/lib/libgmx_mpi.so.8(+0x10ddc4)
[0x2afce6efcdc4]
[uc1n996:06400] [ 3]
/opt/bwhpc/common/chem/gromacs/4.6.5/lib/libgmx_mpi.so.8(calc_bonds+0xb92)
[0x2afce6efbc12]
[uc1n996:06400] [ 4]
/opt/bwhpc/common/compiler/intel/compxe.2013.5.192/lib/intel64/libiomp5.so(__kmp_invoke_microtask+0x93)
[0x2afce8bed293]
[uc1n996:06400] *** End of error message ***
Segmentation fault
I was trying on different machine and folder and checked the available
space but have the same error. My em.mdp is
;define         = -DFLEXIBLE
constraints     = none
integrator      = steep
nsteps          = 100000
nstlist         = 10
ns_type         = grid
rlist           = 1.3
coulombtype     = PME
rcoulomb        = 1.3
vdwtype         = cut-off
rvdw            = 1.4
fourierspacing  = 0.12
fourier_nx      = 0
fourier_ny      = 0
fourier_nz      = 0
pme_order       = 4
ewald_rtol      = 1e-5
optimize_fft    = yes
emtol           = 100
emstep          = 0.01
with 8 proteins in water. Could anybody please help me explain why it
happened and how to fix this? I am really new to Gromacs.
Many thanks in advance.
Regards,
Jennifer


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