[gmx-users] genbox job killed

Wang Zhun wangzhun at pumc.edu.cn
Fri Dec 23 06:37:24 CET 2005


Hi,

Genbox command works well for my previous application: solvation a peptide of 20 AAs on a Compaq AP400 working station(PII400x2,128M). 
But when I turned to the present job:solvating a protein of 235 AAs, the job was killed. It reads like as below:
Initialising van der waals distances...
Will generate new solvent configuration of 12x12x9 boxes
Generating configuration
Sorting configuration
Found 1 molecule type:
    SOL (   3 atoms): 279936 residues
Calculating Overlap...
box_margin = 0.315
Removed 85908 atoms that were outside the box
Table routines are used for coulomb: FALSE
Table routines are used for vdw:     FALSE
Cut-off's:   NS: 0.48   Coulomb: 0.48   LJ: 0.48
Generated table with 0 data points for COUL.
Tabscale = 500 points/nm
Generated table with 0 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 0 data points for LJ12.
Tabscale = 500 points/nm
Going to determine what solvent types we have.
There are 0 molecules, 1006805 charge groups and 1006805 atoms
There are 0 optimized solvent molecules on node 0
There are 0 optimized water molecules on node 0
Grid: 90 x 90 x 63 cells
Killed


What's the problem?





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