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| 3:00:37 AM PST - Wed, Jan 11th 2017 |
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Hi everyone,
I keep receiving this error over and over again:
...
NWChem Input Module
-------------------
WATER 6-311G* meta-GGA XC geometry
----------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V symmetry detected
------
auto-z
------
------------------------------------------------------------------------
geom_binvr: dsyev failed 25769803776
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
10: end
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:geom_binvr: dsyev failed:Received an Error in Communication
MPI: Global rank 0 is aborting with error code 0.
Process ID: 31348, Host: r1i0n11, Program: /opt/local/nwchem-6.6/bin/nwchem
...
Then MPI starts complaining:
...
MPI: --------stack traceback-------
MPI: Attaching to program: /proc/31348/exe, process 31348
MPI: Try: zypper install -C "debuginfo(build-id)=06659f9e2a7c2cbd7771266eca5d573397f3ade3"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=4e9fa1a2c1141fc0123a142783efd044c40bdaaf"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=3f06bcfc74f9b01780d68e89b8dce403bef9b2e3"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=f7b8fc2bc1d68899a2cb561ac8e16092228223e3"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=f607b21f9a513c99bba9539050c01236d19bf22b"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=d44cbcbbcbdc9ed66abdcd82fa04fb4140bc155e"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=c1807b5762068e6c5f4a6a0ed48d9d4469965351"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=f69d3b06516c61cfab7d00c9ef86c41936dfc017"
MPI: (no debugging symbols found)...done.
MPI: [Thread debugging using libthread_db enabled]
MPI: Try: zypper install -C "debuginfo(build-id)=7bcdd7deb661fbb367edf63273568fc962aefbed"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=7d7940c46e5ea77fb4896ce5dba45bc9299c5e0c"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=02c78a8ec7997130f18f6c4fdef78ed36b853133"
MPI: (no debugging symbols found)...done.
MPI: Try: zypper install -C "debuginfo(build-id)=f1e396fe2fd218a097a0fe16bd3e8951056cb0e6"
MPI: (no debugging symbols found)...done.
MPI: 0x00002af1c9762b15 in waitpid () from /lib64/libc.so.6
MPI: (gdb) #0 0x00002af1c9762b15 in waitpid () from /lib64/libc.so.6
MPI: #1 0x00002af1c8cf5074 in mpi_sgi_system (command=<optimized out>) at sig.c:88
MPI: #2 MPI_SGI_stacktraceback (header=<optimized out>) at sig.c:271
MPI: #3 0x00002af1c8c88062 in print_traceback (ecode=0) at abort.c:168
MPI: #4 0x00002af1c8c8830b in PMPI_Abort (comm=<optimized out>, errorcode=0) at abort.c:59
MPI: #5 0x0000000002bd8957 in wnga_error ()
MPI: #6 0x0000000002b8bf21 in ga_error_ ()
MPI: #7 0x0000000000a27a94 in errquit (string=@0x2ec9410, icode=@0x7fff972d96d0, errcode=@0x2ec9408, _string=24) at errquit.F:144
MPI: #8 0x0000000000a04782 in geom_binvr_ ()
MPI: #9 0x0000000000a05a49 in geom_bandbi_ ()
MPI: #10 0x00000000009cb9f2 in geom_impose_constraints (geom=@0x7fff972f1728, impose_constraints=0x9cb375 <geom_impose_initial_values_on_q>) at geom_i
nput.F:7147
MPI: #11 0x00000000009e9814 in geom_input (rtdb=@0x7fff972f1e38) at geom_input.F:690
MPI: #12 0x0000000000408a81 in input_parse (rtdb=@0x7fff972f1e38) at input_parse.F:64
MPI: #13 0x00000000004075fe in nwchem () at nwchem.F:275
MPI: #14 0x0000000002cc076c in main (argc=2, argv=0x7fff972f1f98) at ../../../libgfortran/fmain.c:21
MPI: #15 0x00002af1c96debc6 in __libc_start_main () from /lib64/libc.so.6
MPI: #16 0x0000000000405d59 in _start () at ../sysdeps/x86_64/elf/start.S:113
MPI: (gdb) A debugging session is active.
MPI:
MPI: Inferior 1 [process 31348] will be detached.
MPI:
MPI: Quit anyway? (y or n) [answered Y; input not from terminal]
MPI: Detaching from program: /proc/31348/exe, process 31348
MPI: -----stack traceback ends-----
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
Here is my input file:
# taken directly from
# <http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Sample_input_file>
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc xtpss03 ctpss03
decomp
end
task dft optimize
task dft freq numerical
and, as the comment says, it was taken directly from the documentation, so it's supposed to run OK.
I suspect it has to do with either parallelization (we're using MPT 2.03) or compiling.
Any clues? Thanks in advance.
All the best,
Felipe
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