NWChem - computational chemistry on parallel computers NWChem Home | Security & Privacy | PNNL

Next FAQ Catagory | Return to Main FAQ


NWChem FAQ

DECOSF


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