[Wien] Problems with mpi for Wien12.1

[Paul Fons]

Greetings all,
	
  I have compiled Wien2K 12.1 under OpenSuse 11.4 (and OpenSuse 12.1) and the latest Intel compilers with identical mpi launch problems and I am hoping for some suggestions as to where to look to fix things.  Note that the serial and k-point parallel versions of the code run fine (I have optimized GaAs a lot in my troubleshooting!).

Environment.

I am using the latest intel fort, icc, and impi libraries for linux.

matstud at pyxis:~/Wien2K> ifort --version
ifort (IFORT) 12.1.5 20120612
Copyright (C) 1985-2012 Intel Corporation.  All rights reserved.

matstud at pyxis:~/Wien2K> mpirun --version
Intel(R) MPI Library for Linux* OS, Version 4.0 Update 3 Build 20110824
Copyright (C) 2003-2011, Intel Corporation. All rights reserved.

matstud at pyxis:~/Wien2K> icc --version
icc (ICC) 12.1.5 20120612
Copyright (C) 1985-2012 Intel Corporation.  All rights reserved.


My OPTIONS files from /siteconfig_lapw

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
current:FPOPT:-I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
current:RP_LIBS:-L$(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)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_




The code compiles and links without error.  It runs fine in serial mode and in k-point parallel mode, e.g.

.machines with

1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1

This runs fine.  When I attempt to run a mpi process with 12 processes (on a 12 core machine), I crash and burn (see below) with a SIGSEV error with instructions to contact the developers.

The linking options were derived from Intel's mkl link advisor (the version on the intel site.  I should add that the mpi-bench in fftw3 works fine using the intel mpi as do commands like hostname or even abinit so it would appear that that the Intel MPI environment itself is fine.  I have wasted a lot of time trying to figure out how to fix this before writing to the list, but at this point, I feel like a monkey at a keyboard attempting to duplicate Shakesphere -- if you know what I mean.  Thanks in advance for any heads up that you can offer.



.machines

lapw0:localhost:12
1:localhost:12
granularity:1
extrafine:1

>   stop error

error: command   /home/matstud/Wien2K/lapw0para -c lapw0.def   failed
0.029u 0.046s 0:00.93 6.4%	0+0k 0+176io 0pf+0w
 Child id           2 SIGSEGV, contact developers
 Child id           8 SIGSEGV, contact developers
 Child id           7 SIGSEGV, contact developers
 Child id          11 SIGSEGV, contact developers
 Child id          10 SIGSEGV, contact developers
 Child id           9 SIGSEGV, contact developers
 Child id           6 SIGSEGV, contact developers
 Child id           5 SIGSEGV, contact developers
 Child id           4 SIGSEGV, contact developers
 Child id           3 SIGSEGV, contact developers
 Child id           1 SIGSEGV, contact developers
 Child id           0 SIGSEGV, contact developers
-------- .machine0 : 12 processors
>   lapw0 -p	(09:04:45) starting parallel lapw0 at Fri Aug 24 09:04:45 JST 2012

    cycle 1 	(Fri Aug 24 09:04:45 JST 2012) 	(40/99 to go)

    start 	(Fri Aug 24 09:04:45 JST 2012) with lapw0 (40/99 to go)


using WIEN2k_12.1 (Release 22/7/2012) in /home/matstud/Wien2K
on pyxis with PID 15375
Calculating GaAs in /usr/local/share/Wien2K/Fons/GaAs

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/1d183071/attachment.htm>