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Help w/ abinip on IBM SP


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  • From: Eric Roman <ERoman@lbl.gov>
  • To: forum@abinit.org
  • Subject: Help w/ abinip on IBM SP
  • Date: Wed, 23 Jun 2004 12:27:27 -0700
  • Resent-date: Thu, 24 Jun 2004 11:37:43 -0700
  • Resent-from: ERoman@lbl.gov
  • Resent-message-id: <200406241837.i5OIbhk7024128@ftg3.lbl.gov>
  • Resent-to: forum@abinit.org


I've just built abinip 4.3.3 on an IBM SP. It builds fine, and I have the
serial version (abinis) works.

I'm having trouble running parallel jobs (more than 1 processor with abinip).
The job runs, but I get the following error:

poe ../../abinip.mpi -nodes 1 -tasks_per_node 2 < abfiles.run > tA2.log
ERROR: 0032-117 User pack or receive buffer is too small (0) in MPI_Recv,
task 0
ERROR: 0031-250 task 0: Terminated
ERROR: 0031-250 task 1: Terminated

I'm using the Test_paral input files. The output below is shown for test A.

I can make the problem go away if I set prtwf to 0 in the output file.
(Code executes, but obviously produces no WFK file.)

I'd appreciate any advice to correct this.

Thank you

Eric


The last few lines of tA2.log are:
sigma(3 3)= 4.73018315E-03 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.557E-06 exceeds tolwfr= 1.000E-20

-P-0000 leave_test : synchronization done...
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file tA2.o_WFK
-P-0000 leave_test : synchronization done...

My makefile_macros file looks like this:
# For the sequential version

# Machine type
MACHINE=ibm
# Fortran optimized compilation
FC=mpxlf90_r
# original: FFLAGS=-q64 -O3 -qnolm -qarch=pwr3 -qtune=pwr3 -qstrict
FFLAGS=-q64 -O3 -qarch=pwr3 -qtune=pwr3 -qstrict
MAIN_ROUTINE_FFLAGS=-qcharlen=16000 -q64
FFLAGS_LIBS=-O3 -q64 -qnolm -qarch=pwr3 -qtune=pwr3 -qstrict -qfixed
FLINK=-bloadmap:loadmap -q64 -bmaxdata:2048000000
AR_COMMAND= ar -X64

# C preprocessor, used to preprocess the fortran source.
# CPP=/usr/ccs/lib/cpp
CPP=cpp
CPP_FLAGS=-P

# C optimized compilation.
CC=mpcc_r
CFLAGS=-O -q64 -qstrict

# Location of perl . Used to generate the script fldiff, in ~ABINIT/Utilities
.
PERL=/bin/perl
# Definition of libraries
LIBS= $(LAPACK) $(BLAS) $(FFTNEW) $(NUMRECIP)

####################################################################
# For the parallel version
_BASE=/usr/lpp/ppe.poe

# Location of directory with header files *.h for parallel version
FFLAGS_PAR=$(FFLAGS) -I$(_BASE)/include/thread64
# Location of the MPI library
LIBS_PAR=$(LIBS) -L$(_BASE)/lib -lmpi


--
Eric Roman Computational Research Division
510-486-6420 Berkeley Lab


  • Help w/ abinip on IBM SP, Eric Roman, 06/24/2004

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