[gmx-users] step 0Segmentation fault

ram bio rmbio861 at gmail.com
Tue Oct 6 12:33:20 CEST 2009


Dear Gromacs Users,

I have inserted the protein in lipid bilayer and performed Inflategro
I am able to reach the required area per lipid after certain
iterations but was unable to get the standard Epot and Fmax values
that is negative and to the power of 5 or 6 and Fmax less than 1000
during the last minimization , later i solvated the protein using a
vanderwaal radii for carbon as 0.375, i found some water molecules not
in the core of the lipid layer but to the sides, as they were not in
the centre i ionated the complex with 13 chloride ions as the charge
shown was non-zero total intergral charge 1.30000e+01, then i minized
the ionized complex with the minim.mdp file in as per justin tutorial,
i am following all the mdp files as per the tutorial till now, and was
able to obtain Potential Energy  = -1.8947278e+05
Maximum force     =  9.1642163e+02 on atom 7647
Norm of force     =  5.0845932e+01

and then i created the index file ane while running the nvt
equilllibrqtion i am getting

Step 0, time 0 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.007117, max 0.443345 (between atoms 6311 and 6312)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length

Step 0, time 0 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000942, max 0.068592 (between atoms 6311 and 6312)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   6311   6312   38.8    0.2064   0.1528      0.1430
starting mdrun 'Protein in DPPC in water'
50000 steps,    100.0 ps.

Step 0, time 0 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 72506.576935, max 3674667.750000 (between atoms 707 and 711)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2418   2420   35.3    0.1338   0.1935      0.1330
   2418   2419   37.3    0.1234   0.1764      0.1230
   2414   2416   38.4    0.1532   0.2058      0.1530 ......
......
and finally a step 0Segmentation fault.

Can any body suggest me how to rectify the defect and is it the
problem with compliation as i am using gromacs 4.0.3 or the memory
space or my running the job.

Thanks

Ram



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