From 73186e4d26cf65d4f39fa152b06095d012e34abd Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 8 Mar 2020 16:06:49 -0600
Subject: [PATCH] correction to molecule-ID-increment logic

---
 src/GRANULAR/fix_pour.cpp |  8 +++++++-
 src/MISC/fix_deposit.cpp  |  8 +++++++-
 src/create_atoms.cpp      | 11 +++++++++--
 3 files changed, 23 insertions(+), 4 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index e04faa783b..25806a1ac8 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -672,7 +672,13 @@ void FixPour::pre_exchange()
       fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);
 
     maxtag_all += natom;
-    if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
+    if (mode == MOLECULE && atom->molecule_flag) {
+      if (onemols[imol]->moleculeflag) {
+        maxmol_all += onemols[imol]->nmolecules;
+      } else {
+        maxmol_all++;
+      }
+    }
   }
 
   // warn if not successful with all insertions b/c too many attempts
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 5befa19236..d2da7cb9da 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -609,7 +609,13 @@ void FixDeposit::pre_exchange()
     maxtag_all += natom;
     if (maxtag_all >= MAXTAGINT)
       error->all(FLERR,"New atom IDs exceed maximum allowed ID");
-    if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
+    if (mode == MOLECULE && atom->molecule_flag) {
+      if (onemols[imol]->moleculeflag) {
+        maxmol_all += onemols[imol]->nmolecules;
+      } else {
+        maxmol_all++;
+      }
+    }
     if (atom->map_style) {
       atom->map_init();
       atom->map_set();
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 0b2e1bd727..5325b8b9b1 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -492,9 +492,9 @@ void CreateAtoms::command(int narg, char **arg)
       for (int m = 0; m < natoms; m++) {
         if (molecule_flag) {
           if (onemol->moleculeflag) {
-            molecule[ilocal] = moloffset + i + onemol->molecule[m];
+            molecule[ilocal] = moloffset + onemol->molecule[m];
           } else {
-            molecule[ilocal] = moloffset + i+1;
+            molecule[ilocal] = moloffset + 1;
           }
         }
         if (molecular == 2) {
@@ -530,6 +530,13 @@ void CreateAtoms::command(int narg, char **arg)
         }
         ilocal++;
       }
+      if (molecule_flag) {
+        if (onemol->moleculeflag) {
+          moloffset += onemol->nmolecules;
+        } else {
+          moloffset++;
+        }
+      }
     }
 
     // perform irregular comm to migrate atoms to new owning procs