AMPAC 8 with Graphical User Interface Release Notes - Sun Solaris Version ----------------------------------- Copyright (c) 1996-2005 Semichem, Inc. All Rights Reserved. All compilations were done using SunOS 5.8. You need this level of system software to support AMPAC. If you are running an older version of the system software, we suggest you update to ensure proper compatibility. System Information ------------------ To determine your OS level, use the following command: /usr/bin/uname -a The output should look something like: SunOS solomon 5.8 Generic_108528-23 sun4u sparc SUNW,Ultra-2 Math Libraries -------------- AMPAC's computational module uses the BLAS Performance math libraries which have been optimized by Sun for performance on your computer. =============== Troubleshooting =============== Missing Libraries ----------------- AMPAC relies on libraries that must be loaded at run time. In the event that AMPAC is unable to find all of its required libraries, then it will print out an error message and exit. A diagnostic script, "check_env.csh", has been provided to identify and resolve the most common problems. Instructions on how to use this diagnostic can be found in README.txt. If that fails to resolve the problem, follow the procedure given here. 1) The user must switch to either a csh or tcsh shell. If the user is already running in csh or tcsh, then nothing needs to be done. For users running sh, ksh, or bash shells, issue the following command: /usr/bin/csh (or /usr/bin/tcsh) (If you are unsure of which shell you are using, issue the command "echo $0" to identify it.) AMPAC can run in any of the common shell environments, however, the scripts that run AMPAC are csh based and so this diagnostic procedure requires a csh environment. 2) Initialize AMPAC information. To do this: cd {main AMPAC directory} source init_ampac.csh If AMPAC_DIR has already been properly initialized, then this step may be skipped. 3) Manually initialize AMPAC's run time environment. This must been done first to insure that the proper environmental variables are being tested. source $(AMPAC_DIR)/bin/ld_env.csh Normally, this is done automatically by the scripts that run AMPAC. It is done this way, so that only the processes that are actually used to run AMPAC will have their environmental variables altered and so these changes disappear once the job is finished. This prevents AMPAC's changes to environmental variables from interfering with other processes. For this diagnostic procedure, we need set the same environment used by the AMPAC scripts. (Note, "ld_env.sh" also exists but is not used by AMPAC, even if AMPAC is being used from a sh-based shell. This script is provided only for completeness.) 4) Check the library dependencies. Use: cd $(AMPAC_DIR)/program ldd ampac.exe The output from "ldd" lists each of the libraries required to run AMPAC. Note any libraries that have not been found by the system. If the required library has been found, the exact location of the library that will be loaded in at run time is given. Since more than one version of a given library may exist on the system, verify that the correct library is being used. 5) Verify that the missing library exists on your system. Use: find / -name "missing library" -print If the library is not found, then it must be installed before AMPAC can be used. Consult your system administrator or the system documentation. If the library is found, note the directory in which it is located. 6) Edit the script "$(AMPAC_DIR)/bin/ld_env.csh" and insert library directory into each of the link library search path variables. Run AMPAC to verify that the problem has been resolved. If there are additional missing libraries, go back to step 3. 7) If a shell was started for this diagnostic test (step 1), then exit it. This can be done by typing ctrl-D or "exit". Configuring Swap Space ---------------------- AMPAC needs large blocks of memory an/or disk space to run effectively, especially for bigger versions of the program used for larger molecules and extensive CI. This executable image space comes from both hard disk and physical memory. The hard disk space set aside for memory use is referred to as swap space and the user must usually configure this on each system for use of AMPAC. A good rule of thumb is to allocate 3 times the amount of physical memory. Thus, if you have 96MB of RAM, allocate at least 300 MB of swap space. For very large calculations, you may need to allocate 500 MB. CAREFULLY READ THE UNIX MAN PAGES ON SWAP BEFORE IMPLEMENTING IT. You can examine the present swap settings on your machine by using the Unix command: swap -l