Hi Carlos,
Here is the result of an interactive submission of the work:
RUNNING MULTISANDER VERSION OF SANDER AMBER8
Total processors = 4
Number of groups = 2
Looping over processors:
WorldRank is the global PE rank
NodeID is the local PE rank in current group
Group = 0
WorldRank = 0
NodeID = 0
WorldRank = 1
NodeID = 1
Group = 1
WorldRank = 2
NodeID = 0
WorldRank = 3
NodeID = 1
Unit 6 Error on OPEN: mdout.rem.001
Unit 6 Error on OPEN: mdout.rem.000
ERROR: 0031-619 Partition manager received unexpected signal 9: Killed
ERROR: 0031-250 task 1: Killed
ERROR: 0031-250 task 3: Killed
Again the mdout.rem.000 and mdout.rem.001 contains the first 100 first
steps
of dynamic. So maybe it is a problem of compilation.
For compilation, here is our config.h
#==============================================================================
# AMBER Makefile configuration for compiler/architecture: AIX
# Generated via command: ./configure -mpi
#
# Configuration script written mainly by Joe Krahn, Scott Brozell, and
# Dave Case, with contributions from lots of people.
#==============================================================================
#------------------------------------------------------------------------------
# Main AMBER source root directory
#------------------------------------------------------------------------------
AMBER_SRC=/amber8sources/
#------------------------------------------------------------------------------
# AMBERBUILDFLAGS provides a hook into the build process for installers;
# for example, to build debug versions of the amber programs
# make -e AMBERBUILDFLAGS="-DDEBUG -g"
#------------------------------------------------------------------------------
AMBERBUILDFLAGS=
#------------------------------------------------------------------------------
# LOCALFLAGS is intended for program specific modifications to the
# Fortran build process and may be modified by the program's local
makefile
#------------------------------------------------------------------------------
LOCALFLAGS=
#------------------------------------------------------------------------------
# Availability and method of delivery of math and optional libraries
#------------------------------------------------------------------------------
USE_BLASLIB=$(VENDOR_SUPPLIED)
USE_LAPACKLIB=$(SOURCE_COMPILED)
USE_LMODLIB=$(LMOD_UNAVAILABLE)
#------------------------------------------------------------------------------
# C compiler
#------------------------------------------------------------------------------
CC= xlc
CPLUSPLUS=xlC
ALTCC=xlc
CFLAGS=-O2 $(AMBERBUILDFLAGS)
ALTCFLAGS= $(AMBERBUILDFLAGS)
CPPFLAGS=-DCLINK_PLAIN $(AMBERBUILDFLAGS)
#------------------------------------------------------------------------------
# Fortran preprocessing and compiler.
# FPPFLAGS holds the main Fortran options, such as whether MPI is used.
#------------------------------------------------------------------------------
FPPFLAGS= -P -I$(AMBER_SRC)/include -DREM -DMPI -DESSL -DNMLEQ
-DCLINK_PLAIN
-Drs6000 -DPOE $(AMBERBUILDFLAGS)
FPP= /lib/cpp -I/usr/lpp/ppe.poe/include/thread64 $(FPPFLAGS)
FC= mpxlf90_r
FFLAGS= -qfixed -c $(LOCALFLAGS) $(AMBERBUILDFLAGS)
FOPTFLAGS= -qfixed -O3 -qmaxmem=-1 -qarch=auto -qtune=auto -c
$(LOCALFLAGS)
$(AMBERBUILDFLAGS)
FPP_PREFIX= _
FREEFORMAT_FLAG= -qfree
#------------------------------------------------------------------------------
# Loader:
#------------------------------------------------------------------------------
LOAD= mpxlf90_r $(LOCALFLAGS) $(AMBERBUILDFLAGS)
LOADCC= xlc $(LOCALFLAGS) $(AMBERBUILDFLAGS)
LOADLIB= -lmpi -L/usr/lib -lblas -L/usr/lib -lessl -L/usr/local/lib
-llapack
LOADPTRAJ= mpxlf90_r $(LOCALFLAGS) $(AMBERBUILDFLAGS)
XHOME= /usr/X11R6
#------------------------------------------------------------------------------
# Other stuff:
#------------------------------------------------------------------------------
..SUFFIXES: .f90
SYSDIR=lib
AR=ar rvs
M4=m4 -B50000
RANLIB=/bin/true
SFX=
MAKEDEPEND=$(AMBER_SRC)/../bin/amber_makedepend
# default rules for Fortran and C compilation:
..f.o: $<
$(FPP) $< > $(FPP_PREFIX)$<
$(FC) -c $(FFLAGS) -o $. $(FPP_PREFIX)$<
..f90.o: $<
$(FPP) $< > $(FPP_PREFIX)$<
$(FC) -c $(FFLAGS) -o $. $(FPP_PREFIX)$<
..c.o:
$(CC) -c $(CFLAGS) $(CPPFLAGS) -o $. $<
Remark that we did not use for MPI, the -I/tatata/mpi/include but
-I/usr/lpp/ppe.poe/include/thread64 as recommanded by our local
administrator.
Thanks again.
Gilles and Jordi
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Received on Mon Jan 17 2005 - 15:53:00 PST
