[gmx-users] pbc error

Arturas a3arzi at vaidila.vdu.lt
Thu Sep 23 11:03:38 CEST 2004


After mdrun star I get the warning (below) and run crashes.
Administrator of cluster reinstalled gromacs 3.2.1 aver 3.1.4. Can it
be related to fftw if it is not reinstalled ??? What can be wrong. My
first preparations (genbox, editconf) were made on my PC.

All my energies in log file "= nan". I used cubic box w d=2.5, single
precisions. My system contains organics prepared w PRODRG adn solvated
in water. All test calculations run well on PC.


Warning: Only triclinic boxes with the first vector parallel to the
x-axis and the second vector in the xy-plane are supported. 
         Box (3x3):
            Box[    0]={         nan,          nan,          nan}
            Box[    1]={         nan,          nan,          nan}
            Box[    2]={         nan,          nan,          nan}
         Can not fix pbc.
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 218

With best


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