<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Prof. Blaha,<div>Thank you for your earlier email. Running the command manually gives the following output (for a GaAs structure that works fine in serial or k-point parallel form). I am still not sure what to try next. Any suggestions?<div> <div><br></div><div><div>matstud@ursa:~/WienDisk/Fons/GaAs> mpirun -np 4 ${WIENROOT}/lapw0_mpi lapw0.def</div><div>w2k_dispatch_signal(): received: Segmentation fault</div><div>w2k_dispatch_signal(): received: Segmentation fault</div><div>w2k_dispatch_signal(): received: Segmentation fault</div><div>w2k_dispatch_signal(): received: Segmentation fault</div><div> Child id 0 SIGSEGV, contact developers</div><div> Child id 1 SIGSEGV, contact developers</div><div> Child id 3 SIGSEGV, contact developers</div><div> Child id 2 SIGSEGV, contact developers</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div>APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)</div><div><br></div><div><br></div><div>The MPI compilation options from siteconfig are as follows: (the settings are from the Intel MKL link advisor plus the fftw3 library)</div><div><br></div><div><div> Current settings:</div><div> RP RP_LIB(SCALAPACK+PBLAS): -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -openmp -lpthread -lm -L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)</div><div> FP FPOPT(par.comp.options): -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback</div><div> MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div><div><br></div></div><div>The file parallel_options now reads</div><div><div>setenv USE_REMOTE 1</div><div>setenv MPI_REMOTE 0</div><div>setenv WIEN_GRANULARITY 1</div><div>setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"</div></div><div><br></div><div><br></div><div>I changed the MPI_REMOTE to 0 as suggested (I was not sure this applied to the Intel MPI environment as the siteconfig prompt only mentioned mich2.</div><div><br></div><div>As I mentioned the mpirun command seems to work fine. For example, the fftw3 benchmark program gives with 24 processes</div><div><br></div><div><div>mpirun -np 24 ./mpi-bench 1024x1024</div><div>Problem: 1024x1024, setup: 126.32 ms, time: 15.98 ms, ``mflops'': 6562.2</div></div><div><br></div><div><br></div><div><br></div><div><div>On Aug 24, 2012, at 3:05 PM, Peter Blaha wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hard to say.<br><br>What is in $WIENROOT/parallel_options ?<br>MPI_REMOTE should be 0 !<br><br>Otherwise run lapw0_mpi by "hand":<br><br>mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def (or including .machinefile .machine0)<br><br><br>Am 24.08.2012 02:24, schrieb Paul Fons:<br><blockquote type="cite">Greetings all,<br></blockquote><blockquote type="cite"> I have compiled Wien2K 12.1 under OpenSuse 11.4 (and OpenSuse 12.1)<br></blockquote><blockquote type="cite">and the latest Intel compilers with identical mpi launch problems and I<br></blockquote><blockquote type="cite">am hoping for some suggestions as to where to look to fix things. Note<br></blockquote><blockquote type="cite">that the serial and k-point parallel versions of the code run fine (I<br></blockquote><blockquote type="cite">have optimized GaAs a lot in my troubleshooting!).<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Environment.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am using the latest intel fort, icc, and impi libraries for linux.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">matstud@pyxis:~/Wien2K> ifort --version<br></blockquote><blockquote type="cite">ifort (IFORT) 12.1.5 20120612<br></blockquote><blockquote type="cite">Copyright (C) 1985-2012 Intel Corporation. All rights reserved.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">matstud@pyxis:~/Wien2K> mpirun --version<br></blockquote><blockquote type="cite">Intel(R) MPI Library for Linux* OS, Version 4.0 Update 3 Build 20110824<br></blockquote><blockquote type="cite">Copyright (C) 2003-2011, Intel Corporation. All rights reserved.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">matstud@pyxis:~/Wien2K> icc --version<br></blockquote><blockquote type="cite">icc (ICC) 12.1.5 20120612<br></blockquote><blockquote type="cite">Copyright (C) 1985-2012 Intel Corporation. All rights reserved.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">My OPTIONS files from /siteconfig_lapw<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<br></blockquote><blockquote type="cite">current:FPOPT:-I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include -FR<br></blockquote><blockquote type="cite">-mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback<br></blockquote><blockquote type="cite">current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread<br></blockquote><blockquote type="cite">current:DPARALLEL:'-DParallel'<br></blockquote><blockquote type="cite">current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread<br></blockquote><blockquote type="cite">-lmkl_core -openmp -lpthread<br></blockquote><blockquote type="cite">current:RP_LIBS:-L$(MKLROOT)/lib/intel64<br></blockquote><blockquote type="cite">$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a<br></blockquote><blockquote type="cite">$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64<br></blockquote><blockquote type="cite">-lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br></blockquote><blockquote type="cite">-lmkl_blacs_intelmpi_lp64 -openmp -lpthread -lm -L/opt/local/fftw3/lib/<br></blockquote><blockquote type="cite">-lfftw3_mpi -lfftw3 $(R_LIBS)<br></blockquote><blockquote type="cite">current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The code compiles and links without error. It runs fine in serial mode<br></blockquote><blockquote type="cite">and in k-point parallel mode, e.g.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">.machines with<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">1:localhost<br></blockquote><blockquote type="cite">1:localhost<br></blockquote><blockquote type="cite">1:localhost<br></blockquote><blockquote type="cite">granularity:1<br></blockquote><blockquote type="cite">extrafine:1<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">This runs fine. When I attempt to run a mpi process with 12 processes<br></blockquote><blockquote type="cite">(on a 12 core machine), I crash and burn (see below) with a SIGSEV error<br></blockquote><blockquote type="cite">with instructions to contact the developers.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The linking options were derived from Intel's mkl link advisor (the<br></blockquote><blockquote type="cite">version on the intel site. I should add that the mpi-bench in fftw3<br></blockquote><blockquote type="cite">works fine using the intel mpi as do commands like hostname or even<br></blockquote><blockquote type="cite">abinit so it would appear that that the Intel MPI environment itself is<br></blockquote><blockquote type="cite">fine. I have wasted a lot of time trying to figure out how to fix this<br></blockquote><blockquote type="cite">before writing to the list, but at this point, I feel like a monkey at a<br></blockquote><blockquote type="cite">keyboard attempting to duplicate Shakesphere -- if you know what I mean.<br></blockquote><blockquote type="cite"> Thanks in advance for any heads up that you can offer.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">.machines<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">lapw0:localhost:12<br></blockquote><blockquote type="cite">1:localhost:12<br></blockquote><blockquote type="cite">granularity:1<br></blockquote><blockquote type="cite">extrafine:1<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite"> stop error<br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">error: command /home/matstud/Wien2K/lapw0para -c lapw0.def failed<br></blockquote><blockquote type="cite">0.029u 0.046s 0:00.93 6.4%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+176io 0pf+0w<br></blockquote><blockquote type="cite"> Child id 2 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 8 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 7 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 11 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 10 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 9 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 6 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 5 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 4 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 3 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 1 SIGSEGV, contact developers<br></blockquote><blockquote type="cite"> Child id 0 SIGSEGV, contact developers<br></blockquote><blockquote type="cite">-------- .machine0 : 12 processors<br></blockquote><blockquote type="cite"><blockquote type="cite"> lapw0 -p<span class="Apple-tab-span" style="white-space:pre"> </span>(09:04:45) starting parallel lapw0 at Fri Aug 24 09:04:45 JST 2012<br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> cycle 1 <span class="Apple-tab-span" style="white-space:pre"> </span>(Fri Aug 24 09:04:45 JST 2012) <span class="Apple-tab-span" style="white-space:pre"> </span>(40/99 to go)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> start <span class="Apple-tab-span" style="white-space:pre"> </span>(Fri Aug 24 09:04:45 JST 2012) with lapw0 (40/99 to go)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">using WIEN2k_12.1 (Release 22/7/2012) in /home/matstud/Wien2K<br></blockquote><blockquote type="cite">on pyxis with PID 15375<br></blockquote><blockquote type="cite">Calculating GaAs in /usr/local/share/Wien2K/Fons/GaAs<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Wien mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></blockquote><blockquote type="cite"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote><blockquote type="cite"><br></blockquote><br>-- <br>Peter Blaha<br>Inst.Materials Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></blockquote></div><br><div apple-content-edited="true">
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