Hannes,
Do you have these files on your system? pmemd compiles on BG/P.
ls vacfe.cat xlfdmsg.cat xlfimsg.cat xlfmsg.cat xlfsmsg.cat xlf.txt
If the compiler installation is OK I can check my pmemd scripts which are
basically Bob's scripts. I recently built it on BG/L but I can check on
BG/P.
> Hello,
>
> does pmemd compile (and run) on a BlueGene/P? I tried to derive a
> config file from http://ambermd.org/config.bgl.html (works fine for our
> BG/L by the way) but was unsucessful in compiling.
>
> I would like to be more specific but unfortunately our compiler
> installation seems to be messed up because the cat file that would
> probably tell me what is wrong is obviously installed in the wrong
> place.
>
> /opt/ibmcmp/xlf/bg/11.1/exe/cpp -I/home/hhl/usr/include
> -I/bgsys/drivers/ppcfloor/include -DFFTW_FFT -DBINTRAJ -DMPI
> -DDIRFRC_EFS -DIRFRC_COMTRANS -DSLOW_INDIRECTVEC -DNO_C_UNDERSCORE
> parallel_dat.fpp parallel_dat.f90
> (E) Message system initialization, unable to open catalogs:
> vacfe.cat, /opt/ibmcmp/xlf/11.1/msg/en_US/vacfe.cat.
> 1506-005: (E) Error in message set 12, unable to retrieve message 296.
> make[1]: *** [parallel_dat.o] Error 1
>
>
>
> ================== first trial at config.bgp ======================
> MATH_DEFINES =
> MATH_LIBS = -L$MASSVP_LIBDIR -lmassv
> DIRFRC_DEFINES = -DDIRFRC_EFS -DIRFRC_COMTRANS -DSLOW_INDIRECTVEC
> #F90 = bgf90
> #CC = bgxlc
> #LOAD = bgf90
> F90 = mpixlf90
> CC = mpixlc
> LOAD = mpixlf90
>
> FFT_INCLUDEDIR = /home/hhl/usr/include
> FFT_LIBDIR = /home/hhl/usr/lib
> FFT_DEFINES = -DFFTW_FFT
> FFT_INCLUDE = -I$(FFT_INCLUDEDIR)
> FFT_LIBS = -L$(FFT_LIBDIR) -lfftw3
>
> NETCDF_HOME = /home/hhl/usr
> NETCDF_DEFINES = -DBINTRAJ
> NETCDF_MOD = netcdf.mod
> NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
>
> MPI_DEFINES = -DMPI
> MPI_INCLUDE = -I/bgsys/drivers/ppcfloor/include
> MPI_LIBS = -L/bgsys/drivers/ppcfloor/lib -lmpich.rts -lmsglayer.rts
> -lrts.rts -ldevices.rts
>
> CPP = /opt/ibmcmp/xlf/bg/11.1/exe/cpp
> CPPFLAGS =
> F90_DEFINES = -DNO_C_UNDERSCORE
>
> MODULE_SUFFIX = mod
> CPUFLAGS = -qarch=450d -qtune=450
> F90FLAGS = $(CPUFLAGS) -qsuffix=f=f90 -qdpc -c
> F90_OPT_DBG = -g -O0
> F90_OPT_LO = -qmaxmem=-1
> F90_OPT_MED = -qmaxmem=-1 -O
> F90_OPT_HI = -O3 -qstrict -qhot
> F90_OPT_DFLT = $(F90_OPT_HI)
>
> CFLAGS = $(CPUFLAGS) -DNO_C_UNDERSCORE
>
> LOADFLAGS =
> LOADLIBS = -lm
>
>
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>
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Received on Fri Feb 06 2009 - 01:23:48 PST
