Compilation of NAMD on 64-bit NUMA with icc

From: ashwin joshi (ashwinjoshi1_at_gmail.com)
Date: Tue Oct 18 2005 - 02:46:18 CDT

Hi,
I am facing problems in compilation of NAMD on 64 bit 8-way NUMA machine
(IBM x460 with Fedora Core 3) with icc.
I used NAMD version 2.5 and charm++ library, mpich 1.2.7 and tried with both
icc-8 and icc-9.

1.MPICH was compiled with some warnings with options to use icc and
--disable-f77.

2.When I continued to build charm,it gave me following errors:
 -------------------------------------
 creating ../lib/libconv-util.a
 ../bin/charmc -O -DCMK_OPTIMIZE=1 -build-shared -c pup_f.f90
 ../bin/charmc: line 144: ifc: command not found
 Fatal Error by charmc in directory /mnt/sdb5/ragnar/NAMD64-
 icc/NAMD/NAMD_2.5_Source/charm/mpi-linux-icc/tmp
 Command ifc -auto -D__CHARMC__=1 -DCMK_OPTIMIZE=1 -O -
 I../bin/../include -c pup_f.f90 -o pup_f.o returned error code 127
 charmc exiting...
 make: [pup_f.o] Error 1 (ignored)
 ../bin/charmc -O -DCMK_OPTIMIZE=1 -build-shared -
 cpmod ../include pupmod.M
 cp: cannot stat `PUPMOD': No such file or directory
 Fatal Error by charmc in directory /mnt/sdb5/ragnar/NAMD64-
 icc/NAMD/NAMD_2.5_Source/charm/mpi-linux-icc/tmp
 Command cp -p PUPMOD ../include/ returned error code 1
 charmc exiting...
 make: [pup_f.o] Error 1 (ignored)
 ../bin/charmc -O -DCMK_OPTIMIZE=1 -build-shared -o ../lib/libconv-
 utilf.a pup_f.o
 ar: creating ../lib/libconv-utilf.a
 ar: pup_f.o: No such file or directory
 Fatal Error by charmc in directory /mnt/sdb5/ragnar/NAMD64-
 icc/NAMD/NAMD_2.5_Source/charm/mpi-linux-icc/tmp
 Command ar q ../lib/libconv-utilf.a pup_f.o returned error code 1
 charmc exiting...
Yet,it gives the message that `charm was built successfully` at the end.

3.When I proceeded to run charm,I got following linking errors:
IPO Error: unresolved : MPI_Wtime
 Referenced in libconv-cplus-y.a(machine.o)
 IPO Error: unresolved : MPI_Test
 Referenced in libconv-cplus-y.a(machine.o)
 IPO Error: unresolved : lam_mpi_comm_world
 Referenced in libconv-cplus-y.a(machine.o)

 ........

 IPO Error: unresolved : MPI_Finalize
 Referenced in libconv-cplus-y.a(machine.o)
 ../../../bin/../lib/libconv-cplus-y.a(machine.o)(.text+0x320): In
 function `PumpMsgs':
 : undefined reference to `lam_mpi_comm_world'
 ../../../bin/../lib/libconv-cplus-y.a(machine.o)(.text+0x34c): In
 function `PumpMsgs':
 : undefined reference to `lam_mpi_byte'

 ..........

 ../../../bin/../lib/libconv-cplus-y.a(machine.o)(.text+0x1029): In
 function `CmiAbort':
 : undefined reference to `lam_mpi_comm_world'
 ../../../bin/../lib/libconv-cplus-y.a(machine.o)(.text+0x1063): In
 function `ConverseInit':
 : undefined reference to `lam_mpi_comm_world'
 ../../../bin/../lib/libconv-cplus-y.a(machine.o)(.text+0x1072): In
 function `ConverseInit':
 : undefined reference to `lam_mpi_comm_world'
Can someone help me with this issue?
Thanks in advance.
Ashwin.

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