********> bugfix.86
Author:   Tom Cheatham (UCSF), Jean-Marie Teuler, CNRS-IDRIS, France
Date:     May 96, August 96; 'officialized' 2/18/97

Programs: Gibbs

Severity: For MPI, severe.

Problem:  When > 1 processor. Cheatham: coredumping. Teuler: erroneous
          free energies.

Cause:    Cheatham: uninitialized variable (NUMPK). 
          Teuler: variables not summed across nodes.

Fix:  Make the following changes to machinedep.f:
-----------------------------------------------------------------------------
*** OLD machinedep.f
--- NEW machinedep.f
***************
*** 418,423 ****
--- 418,424 ----
          ILAST = NSOLW
        end if
  C
+       NUMPK=1
        DO 1900 I = 1,ILAST
  C
  C LPR is number of n-b (not incl. LPRC)
***************
*** 2604,2609 ****
--- 2605,2615 ----
  C
  C
        IMPLICIT DOUBLE PRECISION (A-H,O-Z)
+ #ifdef MPI
+ # include "mpif.h"
+ #endif
+       DOUBLE PRECISION E58, E59, E60
+       COMMON/JMTE/E58, E59, E60
        LOGICAL DIELD,SLTIMG,IFNB
  C
  C
***************
*** 3805,3814 ****
--- 3811,3838 ----
  C Note that only the 6-12/10-12 energies are included in ENBCT/EHBCT. The
  C electrostatic contributions are already in EELPT/EEPG.
  C
+ #ifdef MPI
+        e58 = 0.
+        e59 = 0.
+        call mpi_reduce(EPERT(58),e58,1,
+      +      MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,ierr)
+        call mpi_reduce(EPERT(59),e59,1,
+      +      MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,ierr)
+        EPERT(58) = e58
+        EPERT(59) = e59
+ C
+        IF (ITER.EQ.1 .AND. IFR.EQ.1) THEN
+          e60 = 0.
+          call mpi_reduce(EPERT(60),e60,1,
+      +        MPI_DOUBLE_PRECISION,MPI_SUM,0,MPI_COMM_WORLD,ierr)
+          EPERT(60) = e60
+        END IF
+ #else
         EPERT(58) = EELPT(1) + ENBPN(1) + EHBCT + ENBCT
         EPERT(59) = EEPG(1) + EEPGN(1) + EHBCT + ENBCT
  C
        IF (ITER.EQ.1 .AND. IFR.EQ.1) EPERT(60) = EELPT(2) + ENBPN(2)
+ #endif
  C
  C     ----- TRANSFORM THE OBLIQUE COORDINATES TO CARTESIAN IF NEEDED
  C
-----------------------------------------------------------------------------

Temporary workarounds: Run with 1 processor.

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