Dear Axel, Thank you! First could you help me to check whether there is some flag problem with the make.inc for lapack-3.1.1? I doesn't go to the end. #################################################################### # LAPACK make include file. # # LAPACK, Version 3.1.1 # # February 2007 # #################################################################### # # See the INSTALL/ directory for more examples. # SHELL = /bin/sh # # The machine (platform) identifier to append to the library names # PLAT = _AIX # # Modify the FORTRAN and OPTS definitions to refer to the # compiler and desired compiler options for your machine. NOOPT # refers to the compiler options desired when NO OPTIMIZATION is # selected. Define LOADER and LOADOPTS to refer to the loader and # desired load options for your machine. # FORTRAN = xlf OPTS = -O2 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5 DRVOPTS = $(OPTS) NOOPT = -O0 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5 LOADER = xlf LOADOPTS = -O2 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5\ -bnoquiet # # Timer for the SECOND and DSECND routines # # Default : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME # TIMER = EXT_ETIME # For RS6K : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME_ TIMER = EXT_ETIME_ # For gfortran compiler: SECOND and DSECND will use a call to the INTERNAL FUNCTION ETIME # TIMER = INT_ETIME # If your Fortran compiler does not provide etime (like Nag Fortran Compiler, etc...) # SECOND and DSECND will use a call to the INTERNAL FUNCTION CPU_TIME # TIMER = INT_CPU_TIME # If neither of this works...you can use the NONE value... In that case, SECOND and DSECND will always return 0 # TIMER = NONE # # The archiver and the flag(s) to use when building archive (library) # If you system has no ranlib, set RANLIB = echo. # ARCH = ar -X64 ARCHFLAGS= cr RANLIB = ranlib # # The location of the libraries to which you will link. (The # machine-specific, optimized BLAS library should be used whenever # possible.) # BLASLIB = /usr/lpp/essl.rte.rs1/lib/libessl.a LAPACKLIB = lapack$(PLAT).a TMGLIB = tmglib$(PLAT).a EIGSRCLIB = eigsrc$(PLAT).a LINSRCLIB = linsrc$(PLAT).a ************************************************************************** it gave error message when I was compiling lapack: .... LIBRARY: Shared object /usr/lpp/essl.rte.rs1/lib/libessl.a[essl_64.o]: 1632 symbols imported. LIBRARY: Shared object libxlf90.a[io_64.o]: 83 symbols imported. LIBRARY: Shared object libxlf90.a[math_64.o]: 328 symbols imported. LIBRARY: Shared object libxlf90.a[xlfsys_64.o]: 33 symbols imported. LIBRARY: Symbols imported from import file /usr/lpp/xlf/lib/libxlf90.a[_xlf_aio.imp]: 10 LIBRARY: Shared object libxlf90.a[_xlf_posix_64.o]: 88 symbols imported. LIBRARY: Shared object libxlomp_ser.a[omp_ser_64.o]: 61 symbols imported. LIBRARY: Shared object libc.a[shr_64.o]: 2659 symbols imported. LIBRARY: Shared object libc.a[posix_aio_64.o]: 20 symbols imported. LIBRARY: Shared object libc.a[aio_64.o]: 14 symbols imported. LIBRARY: Shared object libc.a[pse_64.o]: 5 symbols imported. LIBRARY: Shared object libc.a[dl_64.o]: 4 symbols imported. LIBRARY: Shared object libc.a[pty_64.o]: 1 symbols imported. FILELIST: Number of previously inserted files processed: 98 (ld): resolve RESOLVE: 1979 of 15914 symbols were kept. (ld): addgl /usr/lib/glink64.o ADDGL: Glink code added for 62 symbols. (ld): er full ER: There are no unresolved symbols. (ld): mismatch MISMATCH: No type mismatches exist. (ld): comprld COMPRLD: Kept 15442 of 15442 relocation entries. (ld): origin page 0x100000000 0x110000000 (ld): libpath /usr/lpp/xlf/lib:/usr/lib:/lib LIBPATH: Library path set to /usr/lpp/xlf/lib:/usr/lib:/lib (ld): save 1L . SAVE: Section sizes = 1473056+84312+5729848 (0x167A20+0x14958+0x576E38 hex) SAVE: Size of TOC: 6248 (0x1868 hex) (ld): rc RC: Highest return code was 0. gmake[2]: Leaving directory `/scratch_ibm/yfliang/library/lapack/TESTING/EIG' NEP: Testing Nonsymmetric Eigenvalue Problem routines ./xeigtstc < <a href="http://nep.in">nep.in</a> > cnep.out 2>&1 gmake[1]: *** [cnep.out] Error 1 gmake[1]: Leaving directory `/scratch_ibm/yfliang/library/lapack/TESTING' gmake: *** [lapack_testing] Error 2 Sincerely, Yunfeng <div class="gmail_quote">On Mon, Mar 17, 2008 at 3:02 PM, Axel <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> dear yunfeng! <div class="Ih2E3d"> On Mar 17, 12:15 pm, "LIANG Yunfeng" <<a href="mailto:liangy...@gmail.com">liangy...@gmail.com</a>> wrote: > Dear Fawzi, > > I have now compiled a working cp2k in AMD Opertron machince. It is > encouraging... </div>excellent! <div class="Ih2E3d"> > Now I'm convinced that I have to compile lapack by my own. But I found it is > related to lots of flags...could you attach your make.inc file (for lapack) > for me? </div>you don't really need a lot of flags (just use the ones that cp2k suggests and perhaps lower the optimization level). the major performance from LAPACK comes through the use of BLAS and that one is contained in an optimized form in ESSL. <div class="Ih2E3d"> > Second question is: in IBM SMP machince, does cp2k work with BLAS (netlib) </div>you don't need to compile BLAS. just use ESSL instead. the main reason for compiling LAPACK on your own is that IBM's ESSL contains a few LAPACK calls where the calling sequence is different from the current LAPACK release. by compiling LAPACK yourself (and making sure that this library is referenced before ESSL) you use the standard LAPACK subroutine instead of the IBM version. <div class="Ih2E3d"> > as well? If works, what should I be aware? I made one through BLAS/LAPACK > and FFTW3, but I met the same problem as reported before. Maybe it is also > flag problem... > > Regarding to ESSL, should and could I compile one by myself? Because I met > the same problem as reported before /or even worse---just failed in </div>ESSL is provided as a binary by IBM (IBM pays people to optimize it next to perfect for their machines). <div class="Ih2E3d"> > compiling cp2k, when I compiled the lapack-3.1.1 with ESSL. I know it may be > related to the first question too. </div>hmmm.... you have to post the arch file and the error message so that we can make sense of it. there are quite a few things that can go wrong and sometimes the ibm linker is giving quite strange error messages or warnings. cheers, axel. > > Thanks > Sincerely, Yunfeng <div><div></div><div class="Wj3C7c">> > On 3/8/08, Fawzi Mohamed <<a href="mailto:fa...@gmx.ch">fa...@gmx.ch</a>> wrote: > > > > > Hi Yunfeng, > > It looks like a library problem (but it could also be the compiler). > > You can contact the administrator of the machine to see if he is aware of > > something, and if he can help you out (maybe you are using the wrong version > > of the library, or he didn't update the libraries with the new compiler, but > > that was needed). > > Then as Teo suggested you can try to compile the lapack routines from > ><a href="http://www.netlib.org/lapack/and" target="_blank">http://www.netlib.org/lapack/and</a> test them (with their test program). > > Then compile using your lapack version. > > And finally file some bug reports to IBM, the more the problem is clear, > > the more they will like it, hopefully the faster they will fix it. > > > sorry that your experience with cp2k was difficult, but there is hope, > > cp2k can work (and well) on PWR5 ;) > > > ciao > > Fawzi > > On Mar 7, 2008, at 7:58 PM, Teodoro Laino wrote: > > > ok.. the AIX machine we use has the following compiler: > > IBM XL Fortran Advanced Edition V10.1 for Linux > > Version: <a href="http://10.01.0000.0003" target="_blank">10.01.0000.0003</a> > > > Since that input file (H2O.inp) is known to work, your issue is related > > very probably to the libraries.. > > At least for the serial version you can copmiler blas/lapack by yourself > > and check that the issue is not > > the compiler.. > > > cheers > > teo > > > On 7 Mar 2008, at 19:34, LIANG Yunfeng wrote: > > > Which input file of the test directory were you running? > > Can you run the tests/QS/H2O.inp ? > > > I was using exactly the tests/QS/H2O.inp, simply moving it into another > > directory... > > > Sincerely, Yunfeng > </div></div>> > On Fri, Mar 7, 2008 at 12:05 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> <div><div></div><div class="Wj3C7c">> > wrote: > > > > Dear Yunfeng, > > > Which input file of the test directory were you running? > > > Can you run the tests/QS/H2O.inp ? > > > > Anyway this error message means that the problem is in your library.. > > > Compiler version (xlf95_r -qversion)? > > > > Teo > > > > On 7 Mar 2008, at 19:00, LIANG Yunfeng wrote: > > > > Then I tested it in water monomer case, again using the same input > > > copied from /cp2k/tests/QS/ > > > > the program stops at: > > > > ..... > > > SCF WAVEFUNCTION OPTIMIZATION > > > Step Update method Time Convergence Total > > > energy > > > > ----------------------------------------------------------------------------- > > > > ----------------------------------- OT > > > -------------------------------------- > > > > Allowing for rotations: F > > > minimizer : DIIS : direct inversion > > > in the iterative subspace > > > using : - 7 diis vectors > > > - safer DIIS on > > > preconditioner : FULL_ALL : diagonalization, state > > > selective > > > stepsize : 0.15000000 > > > energy_gap : 0.00100000 > > > eps_taylor : 0.10000E-15 > > > max_taylor : 4 > > > > ----------------------------------- OT > > > -------------------------------------- > > > > * > > > *** ERROR in cp_fm_syevd (MODULE cp_fm_diag) *** > > > * > > > > *** Matrix diagonalization failed *** > > > > *** Program stopped at line number 151 of MODULE cp_fm_diag *** > > > ===== Routine Calling Stack ===== > > > 7 cp_fm_syevd > > > 6 subspace_eigenvalues_ks > > > 5 init_scf_loop > > > 4 scf_env_do_scf > > > 3 qs_energies > > > 2 qs_forces > > > 1 CP2K > > > CP2K| Abnormal program termination, stopped by process number 0 </div></div></blockquote></div>