| 12:13:18 AM PST - Tue, Nov 12th 2013 |
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Hi,
First of all, I have realized that there is a release 6.3 of Nwchem available so far and recently I have successfully compiled and installed this release on a cluster equipped with infiniband network using the configuration script as in this thread http://nwchemgit.github.io/Special_AWCforum/st/id1001/Errors_Running_Nwchem_6.3.ht.... My work is most relevant to qmmm modules and most of them are working fine in this version. However, for some reason I cannot use the 'qmmm fep' module and I always get the following error:
qmmm_bq_data_load Failed bq_pset 0
This seems to happen for NWchem 6.3 on chinook or even the latest release (Nwchem-src-2013-10-16) too. When I changed to Nwchem 6.1.1, the job could run without any problem. For this reason, I have also decided to install the 6.1.1 version on the cluster I mentioned above . The code could be successfully compiled using the same configuration script used in compiling the release 6.3 but it failed to run a job. This is what I always get when setting ARMCI_NETWORK=OPENIB:
argument 1 = neb-0.nw
0: client RTR->RTS i=0 rc=22
12: client RTR->RTS i=0 rc=22
(rank:12 hostname:compute-0-40.local pid:3018):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:vapi_connect_client():1460 cond:!rc
However, I managed to compiled and run jobs (as well as using 'qmm fep' module) in this version by setting ARMCI_NETWORK=MPI-MT. Please note that I have read this thread http://nwchemgit.github.io/Special_AWCforum/st/id554/Infiniband_Install.html and compiled the code with the MPI implementation that supports MPI_THREAD_MULTIPLE but again the performance is poorer compared to running the same small test with release 6.3. For example, the job finishes within 30 s with nwchem 6.3 but takes ~100 s in nwchem 6.1.1.
If anyone has any idea how to fix any of these two problems (on how to get nwchem 6.3 works on 'qmmm fep' module or to improve the performance of nwchem 6.1.1), I would be greatly appreciated.
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