Edo,
First, I apologize fro my redundant posting. My thinking was that, with the pre-compiled version of NWChem bundled with ECCE6.4, my compilation problems became moot, but qualitatively differenct problem has arisen.
But the plot is thicker. I took your keen advice that I had apparently used the invalid envar LINUX_64 (then denied it in my posting! My fingers don't always follow my eye's instructions.) When I recompiled with the right envar, I got back to my original error: "undefined reference to `_gfortran_copy_string'"
That problem I've gotten the upper hand on. Scouting around with the `nm` command, I find that indeed that the libgfortran.so.3 (as supplied by gfortran v4.6.3 - the latest synaptic offers) does not contain that symbol, but the libgfortran.so.1 supplied with the pre-compiled version of ECCE6.4 does. Linking with that library, I am able to compile the NWChem source ( NWChem-src-2012-Jul-25)
My compilation works in single cpu mode (as tested with a couple of your "examples".) But I'm not out of the woods. My build also produced the `parallel.x` executable. With the self-built version 6.0 of NWChem, I am able to exploit the 4 cpus on my computer, using the command `parallel nwchem <command-file>` (and appropritate ~/pdir/nwchem.p file), with nearly 4 times better speed. Now when I try the analogous command with version 6.1 nwchem and parallel.x, I get the following messaging error:
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
sock=0, pid=1, nsent=-1, len=56
1: snd_remote: writing message to socket 399999999 (0x17d783ff).
1: snd_remote: writing message to socket 399999999 (0x17d783ff).
system error message: Bad file descriptor
sock=0, pid=2, nsent=-1, len=56
3: SemWait: error from semop -1 (0xffffffffffffffff).
3: SemWait: error from semop -1 (0xffffffffffffffff).
system error message: Invalid argument
2: snd_remote: writing message to socket 399999999 (0x17d783ff).
2: snd_remote: writing message to socket 399999999 (0x17d783ff).
system error message: Bad file descriptor
^C 4: interrupt(1)
Last System Error Message from Task 0:: Numerical result out of range
WaitAll: Child (31813) finished, status=0xd (killed by signal 13).
So again I'm stuck, and need your advice.
|