From bbef0a814a8c56e1310ee33b17dc6095a42bbf10 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 24 Jul 2015 23:15:45 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13722
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/fix_pimd.cpp | 12 ++++++------
 src/USER-MISC/fix_pimd.h   |  4 ++--
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp
index a7d272b059..46c753dd45 100644
--- a/src/USER-MISC/fix_pimd.cpp
+++ b/src/USER-MISC/fix_pimd.cpp
@@ -270,7 +270,7 @@ void FixPIMD::nhc_init()
       nhc_eta_dot[i][ichain]    = 0.0;
       nhc_eta_dotdot[i][ichain] = 0.0;
       nhc_eta_mass[i][ichain]   = mass0;
-      nhc_eta_mass[i][ichain] *= fmass; 
+      if((method==CMD || method==NMPIMD) && universe->iworld==0) ; else nhc_eta_mass[i][ichain]  *= fmass; 
     }
       
     nhc_eta_dot[i][nhc_nchain]    = 0.0;
@@ -656,8 +656,8 @@ void FixPIMD::comm_exec(double **ptr)
       {
         char error_line[256];
       
-        sprintf(error_line, "Atom %d is missing at world [%d] rank [%d] required by  rank [%d].\n",
-          tag_send[i], universe->iworld, comm->me, plan_recv[iplan]);
+        sprintf(error_line, "Atom %d is missing at world [%d] rank [%d] required by  rank [%d] (%d, %d, %d).\n",
+          tag_send[i], universe->iworld, comm->me, plan_recv[iplan], atom->tag[0], atom->tag[1], atom->tag[2]);
 	  
         error->universe_one(FLERR,error_line);
       }
@@ -679,7 +679,7 @@ void FixPIMD::comm_exec(double **ptr)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::pack_comm(int n, int *list, double *buf,
+int FixPIMD::pack_forward_comm(int n, int *list, double *buf,
                              int pbc_flag, int *pbc)
 {
   int i,j,m;
@@ -693,12 +693,12 @@ int FixPIMD::pack_comm(int n, int *list, double *buf,
     buf[m++] = comm_ptr[j][2];
   }
   
-  return 3;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::unpack_comm(int n, int first, double *buf)
+void FixPIMD::unpack_forward_comm(int n, int first, double *buf)
 {
   int i,m,last;
 
diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h
index 4a159f8252..37ea652dfe 100644
--- a/src/USER-MISC/fix_pimd.h
+++ b/src/USER-MISC/fix_pimd.h
@@ -47,8 +47,8 @@ class FixPIMD : public Fix {
   int size_restart(int);
   double compute_vector(int);
       
-  int pack_comm(int, int*, double *, int, int*);
-  void unpack_comm(int, int, double *);
+  int pack_forward_comm(int, int*, double *, int, int*);
+  void unpack_forward_comm(int, int, double *);
       
   int method;
   int np;