[gmx-users] Gromacs can't run on AIX system!

[PeiQuan Chen]

Dear gmx-users，
	
After commenting out the -lnsl options in the Makefile and make some modifation of the config.h, I have successfully build a gromacs pakages which can run in our compute node. But now I confront with mdrun crash when use this program to run a test.

----------------The following output----------------------------------------
Wrote pdb files with previous and current coordinates

Back Off! I just backed up step0.pdb to ./#step0.pdb.1#
Wrote pdb files with previous and current coordinates
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]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.

Back Off! I just backed up step1.pdb to ./#step1.pdb.1#
Wrote pdb files with previous and current coordinates
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]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.
............................................................................

After check the gmx-mail list, Someone say that maybe this is something bugs with the Gromacs link with IBS MASS Library.
Does anybody tell me how to resolve it?



Sincerely yours
----
PeiQuan Chen
_______________________________________________________________________________
PeiQuan Chen, Ph.D Student, Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223494034(HOME) (86)23505264(LAB) Mobile Phone: (+86)13920675030
pqchen at mail.nankai.edu.cn
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