<br>Hi,<br><br>I tried giving this-<br><br><br>./configure
--prefix=/home/soft/gromacs --host=ppc --build=ppc64 --enable-mpi
--with-fft=fftw3 MPICC="mpcc" CC="xlc" CFLAGS="-O3 -qarch=450d
-qtune=450" CXX="mpixlC_r" CXXFLAGS="-O3 -qarch=450d -qtune=450"<br>
<br>and the configure process ran well.<br><br>but when i gave make
mdrun, i get an error which says=<br><br>make[2]: *** [vmdio.lo] Error 1<br>make[2]:
Leaving directory `/home/soft/gromacs-4.5.5/src/<div id=":1ft">gmxlib'<br>make[1]:
*** [all-recursive] Error 1<br>
make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/gmxlib'<br>(cd
./src/mdlib && make ; exit 0)<br>make[1]: Entering directory
`/home/soft/gromacs-4.5.5/src/mdlib'<br>make[1]: Warning: File
`Makefile' has modification time 7.6e+02 s in the future<br>
make[1]: *** No rule to make target `../gmxlib/<a href="http://libgmx_mpi.la/" target="_blank">libgmx_mpi.la</a>', needed
by `<a href="http://libmd_mpi.la/" target="_blank">libmd_mpi.la</a>'.
Stop.<br>make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/mdlib'<br>
(cd ./src/kernel && make mdrun ; exit 0)<br>make[1]: Entering
directory `/home/gromacs-4.5.5/src/kernel'<br>make[1]: Warning:
File `Makefile' has modification time 7.5e+02 s in the future<br>/bin/sh
../../libtool --tag=CC --mode=link mpcc -O3 -qarch=450d -qtune=450
-no-undefined -version-info 6:0:0 -L/home/soft/lib
-o <a href="http://libgmxpreprocess_mpi.la/" target="_blank">libgmxpreprocess_mpi.la</a>
-rpath /home/soft/gromacs/lib add_par.lo
compute_io.lo convparm.lo fflibutil.lo gen_ad.lo gen_vsite.lo
genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo h_db.lo hackblock.lo
hizzie.lo pdb2top.lo pgutil.lo readir.lo readpull.lo resall.lo
sorting.lo specbond.lo ter_db.lo tomorse.lo topdirs.lo topexcl.lo
topio.lo toppush.lo topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo
xlate.lo ../mdlib/<a href="http://libmd_mpi.la/" target="_blank">libmd_mpi.la</a>
-lnsl -lm <br>
libtool: link: cannot find the library `../mdlib/<a href="http://libmd_mpi.la/" target="_blank">libmd_mpi.la</a>' or
unhandled argument `../mdlib/<a href="http://libmd_mpi.la/" target="_blank">libmd_mpi.la</a>'<br>make[1]: *** [<a href="http://libgmxpreprocess_mpi.la/" target="_blank">libgmxpreprocess_mpi.la</a>]
Error 1</div><br><div class="gmail_quote">On Sat, Dec 10, 2011 at 1:01 PM, aiswarya pawar <span dir="ltr"><<a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi,<br><br>I tried giving this-<br><br><br>./configure --prefix=/home/soft/gromacs --host=ppc --build=ppc64 --enable-mpi --with-fft=fftw3 MPICC="mpcc" CC="xlc" CFLAGS="-O3 -qarch=450d -qtune=450" CXX="mpixlC_r" CXXFLAGS="-O3 -qarch=450d -qtune=450"<br>
<br>and the configure process ran well.<br><br>but when i gave make mdrun, i get an error which says=<br><br>make[2]: *** [vmdio.lo] Error 1<br>make[2]: Leaving directory `/home/soft/gromacs-4.5.5/src/gmxlib'<br>make[1]: *** [all-recursive] Error 1<br>
make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/gmxlib'<br>(cd ./src/mdlib && make ; exit 0)<br>make[1]: Entering directory `/home/soft/gromacs-4.5.5/src/mdlib'<br>make[1]: Warning: File `Makefile' has modification time 7.6e+02 s in the future<br>
make[1]: *** No rule to make target `../gmxlib/<a href="http://libgmx_mpi.la" target="_blank">libgmx_mpi.la</a>', needed by `<a href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a>'. Stop.<br>make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/mdlib'<br>
(cd ./src/kernel && make mdrun ; exit 0)<br>make[1]: Entering directory `/home/gromacs-4.5.5/src/kernel'<br>make[1]: Warning: File `Makefile' has modification time 7.5e+02 s in the future<br>/bin/sh ../../libtool --tag=CC --mode=link mpcc -O3 -qarch=450d -qtune=450 -no-undefined -version-info 6:0:0 -L/home/staff/sec/secdpal/soft/lib -o <a href="http://libgmxpreprocess_mpi.la" target="_blank">libgmxpreprocess_mpi.la</a> -rpath /home/staff/sec/secdpal/soft/gromacs/lib add_par.lo compute_io.lo convparm.lo fflibutil.lo gen_ad.lo gen_vsite.lo genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo h_db.lo hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo readpull.lo resall.lo sorting.lo specbond.lo ter_db.lo tomorse.lo topdirs.lo topexcl.lo topio.lo toppush.lo topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo ../mdlib/<a href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a> -lnsl -lm <br>
libtool: link: cannot find the library `../mdlib/<a href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a>' or unhandled argument `../mdlib/<a href="http://libmd_mpi.la" target="_blank">libmd_mpi.la</a>'<br>
make[1]: *** [<a href="http://libgmxpreprocess_mpi.la" target="_blank">libgmxpreprocess_mpi.la</a>] Error 1<div class="HOEnZb"><div class="h5"><br>
<br><br><div class="gmail_quote">On Thu, Dec 8, 2011 at 5:32 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div><div>On 8/12/2011 6:35 PM, aiswarya pawar wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi users,<br>
<br>
Am running the mdrun_mpi on cluster with the md.mdp parameters as-<br>
<br>
; VARIOUS PREPROCESSING OPTIONS<br>
title = Position Restrained Molecular Dynamics<br>
<br>
<br>
; RUN CONTROL PARAMETERS<br>
constraints = all-bonds<br>
integrator = md<br>
dt = 0.002 ; 2fs !<br>
nsteps = 2500000 ; total 5000 ps.<br>
nstcomm = 10<br>
nstxout = 500 ; collect data every 1 ps<br>
nstxtcout = 500<br>
nstvout = 0<br>
nstfout = 0<br>
nstlist = 10<br>
ns_type = grid<br>
rlist = 1.0<br>
coulombtype = PME<br>
rcoulomb = 1.0<br>
vdwtype = cut-off<br>
rvdw = 1.4<br>
pme_order = 4<br>
ewald_rtol = 1e-5<br>
optimize_fft = yes<br>
DispCorr = no<br>
; Berendsen temperature coupling is on<br>
Tcoupl = v-rescale<br>
tau_t = 0.1 0.1<br>
tc-grps = protein non-protein<br>
ref_t = 300 300<br>
; Pressure coupling is on<br>
Pcoupl = parrinello-rahman<br>
Pcoupltype = isotropic<br>
tau_p = 1.0<br>
compressibility = 4.5e-5<br>
ref_p = 1.0<br>
; Generate velocites is on at 300 K.<br>
gen_vel = yes<br>
gen_temp = 300.0<br>
gen_seed = -1<br>
<br>
<br>
The grompp runs fine. but when i run the mdrun_mpi i get an error such as-<br>
<br>
Child exited abnormally!<br>
Killing remote processes...DONE<br>
</blockquote>
<br></div></div>
There's no information here upon which one can diagnose anything. Look at the stderr, stdout and .log files and consult the errors page on the GROMACS website for clues.<span><font color="#888888"><br>
<br>
Mark<br>
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</div></div></blockquote></div><br>