NWChem Frequently Asked Questions

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# NWChem FAQ ## DECOSF What is causing a segmentation violation in DECOSF 4.0? What is causing the `ma_init failed` error message? How to fix the segfault in single node runs on HP AlphaServer SC 2.5? What is causing a segmentation violation in DECOSF 4.0? The `-automatic` Fortran compiler option is causing this problem under DECOSF 4.0 using version 5.2 of the f77 compiler. To get a working executable, you need to edit `$NWCHEM_TOP/src/config/makefile.h` at line `1051`. The modified line 1051 must therefore be `FOPTIONS = -i8 -align dcommons -math_library fast -fpe2 -check nounderflow \` `-check nopower -check nooverflow -warn argument_checking -warn unused #-automatic` What is causing the `ma_init failed` error message? If NWChem crashes with the error message
    MA error: MA_init: could not allocate XXXXXXXXX bytes
     ------------------------------------------------------------------------
     nwchem.F: ma_init failed (ga_uses_ma=T)      911
this is most likely due to the act the default `datasize` on DECOSF is too small (131072 kbytes). To increase this value under csh, please type
    limit datasize unlimited
How to fix the segfault in single node runs on HP AlphaServer SC 2.5? To fix NWChem crashes with a segfault early on with a segfault in single node runs, please add the following environmental variable to your settings:
    setenv SHMEM_SMP_ENABLE 0
NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: February 22, 2005