[gmx-users] Re:Re: How to complie gromacs on sgi Altix450?

石子枫 lv-wenping at live.cn
Tue Sep 15 17:05:46 CEST 2009

Hello, Martin
 I complied fftw3.2.2 and gromacs4.0.5 on the Altix450 workstation again.
 I use these commands:
 not for parallel version
 ;for fftw3;
 ./configure --prefix=/opt/fftw3
 make install
 make distclean
 export CPPFLAGS=-I/opt/fftw3/include
 epxort LDFLAGS=-L/opt/fftw3/lib
 for gromacs:
 ./configure --enable-float --prefix=/opt/fftw3
 make install
 ;for gromacs;
 ./configure --disable-float --prefix=/opt/gmx
 make install
 Have not briefed on mistake this time.
 But the procedure still can't produce the output files .
 The both the size of '*.trr' and '*.edr' are 0 bit.
 And the md.log file end is:
U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
 The nohup.out file end in:
 Back Off! I just backed up md.log to ./#md.log.1#
Reading file sysion_em.tpr, VERSION 4.0.5 (double precision)
Back Off! I just backed up emtest.trr to ./#emtest.trr.1#
Back Off! I just backed up ener.edr to ./#ener.edr.1#
Steepest Descents:
   Tolerance (Fmax)   =  6.00000e+02
   Number of steps    =        50000
 This problem is really too strange.
 I have been perplexed for a long time by this question.
 Who can help me ?
 Best wishs
 Wenping Lv
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