[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
More information about the gromacs.org_gmx-users
mailing list