Dear Amber users,
After applied all bugfixes, I failed to install the parallel veriosn of
PMEMD
with pgf90 and mpich. Here is file config.h I used:
#!/bin/csh -f
setenv MPICH_HOME /opt/mpich/ch_p4.pgi
setenv MPICH_INCLUDE $MPICH_HOME/include
setenv MPICH_LIBDIR $MPICH_HOME/lib
setenv MPILIB "-L$MPICH_LIBDIR -lmpich"
setenv PREPROCFLAGS "-DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_VECT_OPT"
setenv CPP "/lib/cpp -traditional -I$MPICH_INCLUDE"
setenv OPT_LO "pgf90 -c -fast"
setenv OPT_MED "pgf90 -c -fast -O3"
setenv OPT_HI "pgf90 -c -fastsse -Mipa=fast,inline -O3"
setenv LOAD "pgf90 -fastsse -Mipa=fast,inline "
setenv LOADLIB " $MPILIB"
And the last part of compilation error message is:
....
cd src; make install
make[1]: Entering directory `/package/amber8/src/pmemd/src'
.../Compile OPT_HI -P nmr_calls.f90
cat nmr_calls.f90 | /lib/cpp -traditional
-I/opt/mpich/ch_p4.pgi/include -P -DMPI -DSLOW_NONBLOCKING_MPI
-DDIRFRC_VECT_OPT > _nmr_calls_.f90
pgf90 -c -fastsse -Mipa=fast,inline -O3 _nmr_calls_.f90
PGF90-S-0155-ierr is use associated and cannot be redeclared
(_nmr_calls_.f90: 3492)
0 inform, 0 warnings, 1 severes, 0 fatal for nmrnrg
PGF90/any Linux/x86-64 5.2-4: compilation completed with severe errors
make[1]: *** [nmr_calls.o] Error 1
make[1]: Leaving directory `/package/amber8/src/pmemd/src'
make: *** [install] Error 2
Files from PGI's resource page
http://www.pgroup.com/resources/amber/amber8_pgi52.htm
are used for making file config.h.
Any idea?
By the way, has anyone installed AMBER8 serial and parallel version
successfully
on HP Superdome running HPUX?
Best regards
Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC
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Received on Wed Feb 23 2005 - 05:53:00 PST
