Dear NWChem Users,

I've recently been trying to compile NWChem-6.0 on our SGI Altix 16-processor cluster, yet all to no avail. Towards the end of (unsuccessful) compilation I'm getting the following errors:
[code]
ifort -Qoption,link,--relax  -g -O2 -L/opt/nwchem/nwchem-6.0/lib/LINUX64 -L/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64   -o /opt/nwchem/nwchem-6.0/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -largos -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lpario -lglobal -lma -lpeigs -lperfm -lcons -lbq -lnwcutil -lscs_i8  -llapack  -lblas  -larmci -L/usr/lib  -ltcgmsg-mpi -lmpi  -lsma  -Vaxlib
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(strided.o)(.text+0x9d02): In function `_armci_op_value':
tmp_count/strided.c:1617: undefined reference to `armci_rem_strided'
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(pack.o)(.text+0x7e2): In function `armci_pack_strided':
exthdr/pack.c:144: undefined reference to `armci_rem_strided'
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(pack.o)(.text+0xdd2):exthdr/pack.c:164: undefined reference to `armci_rem_strided'
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(pack.o)(.text+0x25a2): In function `armci_pack_vector':
exthdr/pack.c:320: undefined reference to `armci_rem_vector'
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(rmw.o)(.text+0x2d2): In function `armci_generic_rmw':
atomic_fetch_and_add/rmw.c:89: undefined reference to `atomic_fetch_and_add'
/opt/nwchem/nwchem-6.0/src/tools/lib/LINUX64/libarmci.a(rmw.o)(.text+0x882): In function `PARMCI_Rmw':
atomic_fetch_and_add/rmw.c:168: undefined reference to `armci_rem_rmw'
make: *** [all] Error 1
[/code]

For the compilation I've sourced the env.sh file with the following set of variables:

[code]
#!/bin/bash

set -a

LARGE_FILES=TRUE
NWCHEM_TOP=/opt/nwchem/nwchem-6.0
NWCHEM_TARGET=LINUX64
NWCHEM_MODULES=all
ARMC I_NETWORK=ARENA
USE_MPI=y
LIBMPI=-lmpi
MPI_LIB=/usr/lib
MPI_INCLUDE=/usr/include
BLASOPT=-lscs_i8
[/code]

and, together with the make, the Intel compilers, i.e.
[code]
make CC=icc FC=ifort (...)
[/code]

The compilers are set correctly and their version is 11.1 20100806.

Obviously, the error is ARMCI-related, and the functions in question are contained in NWChem source tree, but they are not linked correctly. I've tried using other options for ARMCI_NETWORK variable, or simply leaving it blank, but it didn't work. As far as I know, SGI clusters use the ARENA network for the communication between processors, however, that option is not given in ARMCI_NETWORK settings in NWChem manual nor on the ARMCI web page.

If you have any suggestions on how to set these variables to avoid the linking problems or any other workaround of the problem, I'd be greatly obliged.

Thanks in advance,

Luke