Dear Amber Users:
Has anyone ever been sucessful in compiling and executing sander of
AMBER 5.0 on IBM SP2? I have compiled it without any error, but when I
executed the binary code, it produced the following error regarding to
MPI statement:
Command:
sander -procs 32 -rspool 1 .....
error:
8:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task 8
5:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task 5
30:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task
30
9:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task 9
10:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task
10
27:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task
27
29:ERROR: 0032-136 Invalid communicator (91) in MPI_Comm_rank, task
29
.........
I have used the Machine.sp1 machine file with a little modification.
Here is my machine file:
======================================================================
#! /bin/csh -f
#
setenv MACHINE "IBM SP1"
setenv MACH rs6000
setenv MACHINEFLAGS "-DISTAR2 -DREGNML -DNMLEQ -DMPI -DPOE
-DMPI_DISTSHAKE -DEWALD -DCL INK_PLAIN "
# CPP is the cpp for this machine
setenv CPP /lib/cpp
# SYSDIR is the name of the system-specific source directory for
makemake
setenv SYSDIR Machine/spx
# COMPILER ALIASES:
# LOADER/LINKER:
setenv LOAD "mpxlf -qdpc=e -qtune=auto -qarch=auto "
setenv LOADLIB " "
# little or no optimization:
setenv L0 "mpxlf -c -O2 -qdpc=e -qtune=auto -qarch=auto "
# modest optimization (local scalar):
setenv L1 "mpxlf -O3 -c -qdpc=e -qtune=auto -qarch=auto "
# high scalar optimization (but not vectorization):
setenv L2 "mpxlf -O4 -c -qdpc=e -qtune=auto -qarch=auto "
# high optimization (may be vectorization, not parallelization):
setenv L3 "mpxlf -O4 -c -qdpc=e -qtune=auto -qarch=auto "
# ranlib, if it exists
setenv RANLIB ranlib
# spasms configuration
#SPASMS MACHINE.sp1_spasms_config
#SPASMS rs6000
#SPASMS n390
#SPASMS large
MACHINE: END
I would appreciate your help on this!
Dat
Received on Sat Feb 05 2000 - 14:40:29 PST
