********> bugfix.88 Author: Roberto Gomperts, SGI Date: 1/30/96 Programs: Sander Severity: moderate Problem: When using double cutoff (CUT2ND > CUT) on SGI shared memory, energies obtained when running with >1 processor are wrong. Cause: A loop index was not being advanced. Fix: Make the following change to forcemp.f: ------------------------------------------------------------------------------ *** OLD forcemp.f --- NEW forcemp.f *************** *** 334,340 **** do i = 0 , (3*natom)-1 #endif if_off = (IProc-1)*NB_FSIZ ! XX(LVM01) = XX(LVM01) + p_f(34+i+if_off) enddo enddo #ifdef CRAY_MP --- 334,340 ---- do i = 0 , (3*natom)-1 #endif if_off = (IProc-1)*NB_FSIZ ! XX(LVM01+i) = XX(LVM01+i) + p_f(34+i+if_off) enddo enddo #ifdef CRAY_MP ------------------------------------------------------------------------------ Temporary workarounds: Do not run SGI multiprocessor mode with >1 processors --