You have the wrong blacs for openmpi, please use the Intel link advisor I sent to work out what you need. It looks like you may need static linking with openmpi.
I am certain that you misread the email about "-C -g", it will only diagnose problems and will in general create problems (and make the programs run 25-50% slower). On Tue, Jul 28, 2015 at 3:41 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote: > Dear professor: > > > I use Open MPI, version 1.4.5. > > > I added "-C -g" because some people in the mail-list said it probably > will solve the problem. > > Thanks for your advice, I will recompile the package soon. > > Sincerely > Wangwei > ------------------------------ > *From:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks < > l-ma...@northwestern.edu> > *Sent:* Tuesday, July 28, 2015 15:36 > > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation > > N.B., unless you are a code developer "-C -g" are a terrible idea. > Remove them, they may easily lead to the code crashing. Replace them by > just "-O1" > > On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote: > >> Dear Professor: >> >> >> >> When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3 >> 20120212". So, I thought it should work. >> >> >> My Libraries linking are listed below: >> >> Parallel excution: >> >> FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib + >> -DFFTW3 -I/opt/fftw3.3.3/include (already set) >> RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 >> $(R_LIBS) >> FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip >> -DINTEL_VML -traceback -assume buffered_io >> >> Compiler Option >> >> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip >> -DINTEL_VML -traceback -assume buffered_io -C -g >> F FFTW options: -DFFTW3 -I/opt/fftw3.3.3/include >> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) >> -pthread >> P Preprocessor flags '-DParallel' >> R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 >> -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64 >> FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib >> >> >> >> Sincerely >> Wangwei >> >> ------------------------------ >> *From:* wien-boun...@zeus.theochem.tuwien.ac.at < >> wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks < >> l-ma...@northwestern.edu> >> *Sent:* Tuesday, July 28, 2015 14:59 >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation >> >> Your options are probably wrong: >> >> a) mpif90 is normally gfortran, the Intel version is mpiifort >> b) It is easy to use the wrong linking with the Intel mkl libraries. >> Please provide the information I requested. >> >> >> On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote: >> >>> Dear Professor: >>> >>> >>> Yes, "x lapw0" works without mpi. >>> >>> >>> My mpi compile : mpif90 >>> >>> I use Open MPIļ¼ version 1.4.5 >>> >>> the parallel compilation options are >>> >>> -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume >>> buffered_io >>> >>> I use Intel MKL libraries, that part should be fine. >>> >>> >>> Thanks very much for your help. >>> >>> Sincerely >>> Wangwei Lan >>> ------------------------------ >>> *From:* wien-boun...@zeus.theochem.tuwien.ac.at < >>> wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks < >>> l-ma...@northwestern.edu> >>> *Sent:* Tuesday, July 28, 2015 14:30 >>> *To:* A Mailing list for WIEN2k users >>> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation >>> >>> Does a simple "x lapw0" work, i.e. without mpi, for this specific >>> case? >>> >>> If it does then there is probably an error in how you have >>> linked/compiled the mpi versions. Please provide: >>> >>> a) The mpi compiler you used. >>> b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc) >>> c) The parallel compilation options. >>> >>> N.B., a useful resource is >>> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor >>> >>> N.N.B., ulimit -s is not needed, this is (now) done in the software. >>> >>> On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote: >>> >>>> Dear Professor Marks: >>>> >>>> >>>> I've check everything you have mentioned, they are all fine, >>>> nevertheless it still don't work. I think the input files are ok since I >>>> have no problem running in non-parallel mode. >>>> >>>> I tried to make the supercell smaller (2x1x1), then it works. However, >>>> I don't know why that happens. >>>> >>>> By the way, I have "ulimit -s unlimited " in my .bashrc file. I'v also >>>> adjusted the RKMAX and RMT before. >>>> >>>> >>>> Sincerely >>>> >>>> Wangwei Lan >>>> >>>> >>>> >>>> >>>> ------------------------------ >>>> *From:* wien-boun...@zeus.theochem.tuwien.ac.at < >>>> wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks < >>>> l-ma...@northwestern.edu> >>>> *Sent:* Tuesday, July 28, 2015 13:09 >>>> *To:* A Mailing list for WIEN2k users >>>> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation >>>> >>>> You have what is called a "Segmentation Violation" which was detected >>>> by 4 of the nodes and they called an error handler which stopped the mpi >>>> job on all the CPU's. >>>> >>>> This is normally because you have an error of some sort in your input >>>> files, any of case.in0, case.clmsum (and clmup/dn if you are using spin >>>> polarized). >>>> >>>> 1) Check that you do not have overlapping spheres and/or other >>>> mistakes. >>>> 2) Check your error files, e.g. "cat *.error". Are any others (e.g. >>>> dstart.error) not empty? Did you ignore an error during setup? >>>> 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong. >>>> >>>> There are many possible sources, you have to find the specific one. >>>> >>>> >>>> On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei <wl...@my.fsu.edu> >>>> wrote: >>>> >>>>> Dear WIEN2k user: >>>>> >>>>> >>>>> I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 >>>>> with MKL. >>>>> >>>>> >>>>> >>>>> After generating a 2x2x1 supercell with 30 atoms, I tried to do the >>>>> scf calculation. However, I got some errors. I'v attached it at the end of >>>>> this email. My wien2k was installed correctly. It works well for other >>>>> calculations. It also worked if I run non-parallel calculation for >>>>> supercell. I'v searched the mail-list, but can't find any solutions. Could >>>>> you give me a hint on how to solve the problem? Thank you very much. >>>>> >>>>> >>>>> >>>>> Sincerely >>>>> >>>>> Wangwei Lan >>>>> >>>>> >>>>> >>>>> On lapw0.error shows: >>>>> >>>>> >>>>> >>>>> 'Unknown' - SIGSEGV >>>>> >>>>> >>>>> >>>>> On super.dayfile shows: >>>>> >>>>> >>>>> Child id 0 SIGSEGV >>>>> >>>>> Child id 8 SIGSEGV >>>>> >>>>> Child id 18 SIGSEGV >>>>> >>>>> Child id 23 SIGSEGV >>>>> >>>>> Child id 17 SIGSEGV >>>>> >>>>> >>>>> >>>>> On Screen shows: >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> w2k_dispatch_signal(): received: Segmentation fault >>>>> >>>>> >>>>> -------------------------------------------------------------------------- >>>>> >>>>> MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD >>>>> >>>>> with errorcode 451782144. >>>>> >>>>> >>>>> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. >>>>> >>>>> You may or may not see output from other processes, depending on >>>>> >>>>> exactly when Open MPI kills them. >>>>> >>>>> >>>>> -------------------------------------------------------------------------- >>>>> >>>>> >>>>> -------------------------------------------------------------------------- >>>>> >>>>> mpirun has exited due to process rank 18 with PID 26388 on >>>>> >>>>> node corfu.magnet.fsu.edu exiting without calling "finalize". This may >>>>> >>>>> have caused other processes in the application to be >>>>> >>>>> terminated by signals sent by mpirun (as reported here). >>>>> >>>>> >>>>> -------------------------------------------------------------------------- >>>>> >>>>> [corfu.magnet.fsu.edu:26369] 23 more processes have sent help message >>>>> help-mpi-api.txt / mpi-abort >>>>> >>>>> [corfu.magnet.fsu.edu:26369] Set MCA parameter >>>>> "orte_base_help_aggregate" to 0 to see all help / error messages >>>>> >>>>> >>>>> > stop error >>>>> >>>>> >>>>> >>>>> >>>> >>>> >>>> -- >>>> Professor Laurence Marks >>>> Department of Materials Science and Engineering >>>> Northwestern University >>>> www.numis.northwestern.edu >>>> Corrosion in 4D: MURI4D.numis.northwestern.edu >>>> Co-Editor, Acta Cryst A >>>> "Research is to see what everybody else has seen, and to think what >>>> nobody else has thought" >>>> Albert Szent-Gyorgi >>>> >>> >>> >>> >>> -- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu >>> Corrosion in 4D: MURI4D.numis.northwestern.edu >>> Co-Editor, Acta Cryst A >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought" >>> Albert Szent-Gyorgi >>> >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> Corrosion in 4D: MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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