NWChem FAQIBM SP
What is the target for running NWChem on IBM SPs? The right target is LAPIIBM binaries are not going to work on IBM SP systems. For further details, have a look at the Users's manual Running on an IBM SP. I have a lapi_init error. How do I fix this problem? If you get a message similar to: 0: lapi_init failed 419(1a3) system message: Operation not permitted. ERRIR: 0031-250 task 0: terminatedyou need to set the environment variable MP_MSG_API. You can either do this in your environment: setenv MP_MSG_API lapior you can set it in your LoadLeveller script: # @ network.lapi = css0, not_shared, USThe LoadLeveller method is preferred since it sets several other useful variables. NOTE: If you are using SMP nodes (i.e. more than one processor per node), change the "not_shared" to "shared". I have a load error when trying to run NWChem. How do I fix this problem? If you get a message similar to: exec(): 0509-036 Cannot load program /usr/local/NWChem/bin/nwchem because of the following errors: 0509-023 Symbol kaio_rdwr in /usr/lpp/ppe.poe/lib/libc.a is not defined. 0509-023 Symbol listio in /usr/lpp/ppe.poe/lib/libc.a is not defined. 0509-023 Symbol acancel in /usr/lpp/ppe.poe/lib/libc.a is not defined. 0509-023 Symbol iosuspend in /usr/lpp/ppe.poe/lib/libc.a is not defined. 0509-022 Cannot load library libc.a[aio.o]. 0509-026 System error: Cannot run a file that does not have a valid format.The problem is that Asynchronous I/O is not turned on for your system. There are two possible solutions. The first and best solution is to have the system administrator turn on Asynchronous I/O on all of the nodes. This can be done by:
The second solution is to compile GA without Asynchronous I/O turned on. This WILL slow down the performance of NWChem.
Thread scheduling policy change from AIX 4.3 to 4.3.3 which effects performance. The default thread scheduling policy changed from AIX version 4.3 to 4.3.3 which effects MPI and LAPI programs that rely on switch packet arrival interrupts (such as NWChem). This directly effects the performance of NWChem. To change the default, you need to set the environment variable RT_GRQ. You can either do this in your environment: setenv RT_GRQ ONor you can set it in your LoadLeveller script: # @ environment = RT_GRQ=ONNote that you may have other variables to set with the environment line. Just add the variable onto the existing line using a semi-colon as a separator. For example: # @ environment = COPY_ALL; MP_INFOLEVEL=3; MP_PULSE=0; MP_SINGLE_THREAD=yes; MP_WAIT_MODE=yield; RT_GRQ=ON; restart=no How do I use more than 2 GB of disk space? During the compilation, the environment variable LARGE_FILES needs to be set (i.e. setenv LARGE_FILES TRUE). Also, you should make sure that the file sizes on your system are not limited to 2 GB (type "limit" and check the output). If the sizes are limited, ask your system adminitrator to change the limit for you.
Contact: NWChem Support Updated: February 22, 2005 |