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
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
make install
;for gromacs;
./configure --disable-float --prefix=/opt/gmx
make
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:
=============================================
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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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