<div>Dear Axel,</div> <div> </div> <div>Thank you very much. The system I am using is AIX 5.3. But I will try to look at whether your input file and the old Linux-ppc5-xlf.sopt are fine in my case...</div> <div> </div> <div>Below is a brief description:</div> <div> Operating system: AIX 5.3 Compilers: IBM compilers: xlc, xlC (version 8.0) xlf, f77, xlf90, f90, xlf95, f95 (version 10.1) a full description is at the website: <a href="http://www.westgrid.ca/resources_services/compute_facilities/cortex">http://www.westgrid.ca/resources_services/compute_facilities/cortex</a> Thank you again Sincerely, Yunfeng </div> <div class="gmail_quote">On Tue, Mar 18, 2008 at 10:26 AM, Axel <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"> dear yunfeng, i finally found a power5 machine running linux instead of AIX and managed to get a working serial executable. here the individual steps: download of lapack-lite-3.1.1.tar.gz from netlib and unpack into the cp2k directory. cd lapack-lite-3.1.1; cp INSTALL/make.inc.RS6K make.inc edit make.inc to get: FORTRAN = xlf -q64 OPTS = -O2 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 - qtune=pwr5 DRVOPTS = $(OPTS) NOOPT = -O0 -qarch=pwr5 -qmaxmem=-1 -qtune=pwr5 LOADER = xlf -q64 make lib then i modified the matching arch file as follows (i'll send the whole file to teo later for updating the CVS so you only have to 'cvs update' to get it.): akohlmey/cp2k> cvs diff -u arch/Linux-ppc5-xlf.sopt Index: arch/Linux-ppc5-xlf.sopt =================================================================== RCS file: /cvsroot/cp2k/cp2k/arch/Linux-ppc5-xlf.sopt,v retrieving revision 1.2 diff -u -r1.2 Linux-ppc5-xlf.sopt --- arch/Linux-ppc5-xlf.sopt 25 Oct 2007 08:42:00 -0000 1.2 +++ arch/Linux-ppc5-xlf.sopt 18 Mar 2008 16:18:56 -0000 @@ -1,13 +1,46 @@ CC = gcc -CPP = cpp -FC = xlf95_r -qsuffix=f=f90 +CPP = +FC = xlf95_r -qsuffix=f=F LD = xlf95_r AR = ar -r -DFLAGS = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL +DFLAGS = -WF,-D__AIX,-D__ESSL,-D__FFTSG,-D__FFTESSL CPPFLAGS = -C $(DFLAGS) -P -traditional -FCFLAGS = -O3 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 - qtune=pwr5 +FCFLAGS = -O2 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 - qtune=pwr5 $(DFLAGS) +FCFLAGS2 = -O0 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 - qtune=pwr5 $(DFLAGS) LDFLAGS = $(FCFLAGS) -L/apps/lapack-3/64/lib -LIBS = -llapack_ppc64 -lessl /opt/ibmcmp/xlmass/4.3/lib64/ libmass_64.a +LIBS = $(HOME)/cp2k/lapack-lite-3.1.1/lapack_RS6K.a -lessl +CPPSHELL = -WF,-D__COMPILE_ARCH="\"$(ARCH)\"",-D__COMPILE_DATE="\"$ (shell date)\"",-D__COMPILE_HOST="\"$(shell hostname)\"",- D__COMPILE_LASTCVS="\"$(shell tail -n1 $(SRCDIR)/CVS/Entries)\"" <div class="Ih2E3d"> OBJECTS_ARCHITECTURE = machine_aix.o </div>+ +### To speed up compilation time ### +cp2k_runs.o: cp2k_runs.F + $(FC) -c $(FCFLAGS2) $< +f77_interface.o: f77_interface.F + $(FC) -c $(FCFLAGS2) $< + +md_run.o: md_run.F + $(FC) -c $(FCFLAGS2) $< + +geo_opt.o: geo_opt.F + $(FC) -c $(FCFLAGS2) $< +cp_lbfgs_optimizer_gopt.o: cp_lbfgs_optimizer_gopt.F + $(FC) -c $(FCFLAGS2) $< + +qmmm_init.o: qmmm_init.F + $(FC) -c $(FCFLAGS2) $< + +mc_ensembles.o: mc_ensembles.F + $(FC) -c $(FCFLAGS2) $< +mc_types.o: mc_types.F + $(FC) -c $(FCFLAGS2) $< +mc_moves.o: mc_moves.F + $(FC) -c $(FCFLAGS2) $< + +pint_types.o: pint_types.F + $(FC) -c $(FCFLAGS2) $< + +nddo_methods.o: nddo_methods.F + $(FC) -c $(FCFLAGS2) $< + compilation went fine and the resulting executable works nicely after raising the stack size limit via ulimit -s unlimited (in tcsh you need: limit statcksize unlimited). the machine has no MPI (well, it has but that is for compiling BG/L executables), but i'll try to get a parallel executable by compiling openmpi for myself (it is a nice and underutilized 4cpu node with 16GB memory....). hope this helps, more later... <div> <div></div> <div class="Wj3C7c"> axel.