Hi All,
I have fixed the parallel problems with Sander.
Running the parallel tests on 2 cpus for a Pentium-D with ifort 9.1.039 and
mpich2 1.0.3 now gives the following failures:
umbrella = same as serial (Infinity in second column of chi_vs_t file)
jar_multi = prints an extra line saying "jar option running" - I have now
updated the saved test files to be consistent with the output.
evb/evb_nrg_map_pimd_ld - fails with:
[cli_0]: aborting job:
Fatal error in MPI_Send: Other MPI error, error stack:
MPI_Send(172): MPI_Send(buf=0x1d79d20, count=36, MPI_DOUBLE_PRECISION,
dest=0, tag=1, MPI_COMM_WORLD) failed
MPID_Send(51): DEADLOCK: attempting to send a message to the local process
without a prior matching receive
rank 0 in job 391 caffeine.sdsc.edu_39729 caused collective abort of all
ranks
exit status of rank 0: killed by signal 9
./Run.evb: Program error
make: *** [test.sander.EVB] Error 1
evb/evb_nrg_umb_pimd_ld - fails with same problem.
evb_bond_umb_pimd_ld - fails with same problem.
evb_dbonds_umb_pimd_ld - fails with same problem.
evb_nrg_map_pimd_nhc - fails with same problem.
evb_nrg_umb_pimd_nhc - fails with same problem.
evb_bond_umb_pimd_nhc - fails with same problem.
evb_dbonds_umb_pimd_nhc - fails with same problem.
evb_nrg_map_nmpimd_nhc - fails with same problem.
evb_nrg_umb_nmpimd_nhc - fails with same problem.
evb_bond_umb_nmpimd_nhc - fails with same problem.
evb_dbonds_umb_nmpimd_nhc - fails with same problem.
evb_dg_cart - output missing from saved file:
|ERROR: EVB energy - ab initio energy > toler
EVB =
-92.24604260
ab initio =
-92.24604260
|Deviation = 0.14210855E-13
evb_dg_cart_irc - Major differences throughout output file
pimd_qmewald2 - Trajectory Diverges
All the best
Ross
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Sun Oct 15 2006 - 06:07:05 PDT
