********> bugfix.85 Author: Jean-Marie Teuler, CNRS-IDRIS, France Date: 5/13/96, 'officialized' 2/18/97 Programs: Gibbs Severity: MPI parallel only: severe. Problem: Divide by 0 error due to inadequate sharing of data between processors when NTR=1 and INTR=2 in the CONTROL namelist: a PMF calculation. Affects: PMF calculations with MPI. Cause: The constraints are read on processor 0 but are not dispatched to the other processors. Fix: Make the following change to gibbs/parallel.f: ---------------------------------------------------------------------------- *** OLD parallel.f --- NEW parallel.f *************** *** 236,241 **** --- 236,245 ---- + RDLMB(3,100),WELMB(3,100),NTYPS COMMON/PARMS/RK(900),REQ(900),TK(900),TEQ(900),PK(900),PN(900), + PHASE(900),CN1(1830),CN2(1830),SOLTY(60) + COMMON/MEMCON/LCR04,LCR08,LCR10,LCR12,LCR13,LCR14,LCR15,LCR16, + * LCR17, + * LCR18,ICR20,ICR24,ICR28,ICR32,ICR36,ICR40,ICR44, + * ICR48,ICR52,ICR56,ICR60,ICR64,ICR68,ICR72,MXRST dimension xx(*),vir(*) *************** *** 275,280 **** --- 279,286 ---- call mpi_bcast(XX(L45),3*natom,MPI_DOUBLE_PRECISION,0, . MPI_COMM_WORLD,ierr) endif + call mpi_bcast(XX(LCR16),LCR17-LCR16,MPI_DOUBLE_PRECISION,0, + . MPI_COMM_WORLD,ierr) return end ---------------------------------------------------------------------------- Temporary workarounds: Do not run with > 1 processor. --