From 34677f78c2853cdd2e93f045443ff51d2be87b9c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Nov 2022 08:57:12 -0500
Subject: [PATCH] initialize ADIOS dumps only the first time when used in
 multiple runs

---
 src/ADIOS/dump_atom_adios.cpp | 96 ++++++++++++++++++-----------------
 1 file changed, 49 insertions(+), 47 deletions(-)

diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp
index 5ef17efeaa..8b76b6db91 100644
--- a/src/ADIOS/dump_atom_adios.cpp
+++ b/src/ADIOS/dump_atom_adios.cpp
@@ -268,61 +268,63 @@ void DumpAtomADIOS::init_style()
   else if (scale_flag == 0 && image_flag == 1)
     pack_choice = &DumpAtomADIOS::pack_noscale_image;
 
-  /* Define the group of variables for the atom style here since it's a fixed
-     * set */
-  internal->io = internal->ad->DeclareIO(internal->ioName);
-  if (!internal->io.InConfigFile()) {
-    // if not defined by user, we can change the default settings
-    // BPFile is the default writer
-    internal->io.SetEngine("BPFile");
-    int num_aggregators = multiproc;
-    if (num_aggregators == 0) num_aggregators = 1;
-    auto nstreams = std::to_string(num_aggregators);
-    internal->io.SetParameters({{"substreams", nstreams}});
-    if (me == 0)
-      utils::logmesg(lmp, "ADIOS method for {} is n-to-m (aggregation with {} writers)\n", filename,
-                     nstreams);
-  }
+  /* Define the group of variables for the atom style here since it's a fixed set */
 
-  internal->io.DefineVariable<uint64_t>("ntimestep");
-  internal->io.DefineVariable<uint64_t>("natoms");
+  if (!internal->io) {
+    internal->io = internal->ad->DeclareIO(internal->ioName);
+    if (!internal->io.InConfigFile()) {
+      // if not defined by user, we can change the default settings
+      // BPFile is the default writer
+      internal->io.SetEngine("BPFile");
+      int num_aggregators = multiproc;
+      if (num_aggregators == 0) num_aggregators = 1;
+      auto nstreams = std::to_string(num_aggregators);
+      internal->io.SetParameters({{"substreams", nstreams}});
+      if (me == 0)
+        utils::logmesg(lmp, "ADIOS method for {} is n-to-m (aggregation with {} writers)\n", filename,
+                       nstreams);
+    }
 
-  internal->io.DefineVariable<int>("nprocs");
-  internal->io.DefineVariable<int>("ncolumns");
+    internal->io.DefineVariable<uint64_t>("ntimestep");
+    internal->io.DefineVariable<uint64_t>("natoms");
 
-  internal->io.DefineVariable<double>("boxxlo");
-  internal->io.DefineVariable<double>("boxxhi");
-  internal->io.DefineVariable<double>("boxylo");
-  internal->io.DefineVariable<double>("boxyhi");
-  internal->io.DefineVariable<double>("boxzlo");
-  internal->io.DefineVariable<double>("boxzhi");
+    internal->io.DefineVariable<int>("nprocs");
+    internal->io.DefineVariable<int>("ncolumns");
 
-  internal->io.DefineVariable<double>("boxxy");
-  internal->io.DefineVariable<double>("boxxz");
-  internal->io.DefineVariable<double>("boxyz");
+    internal->io.DefineVariable<double>("boxxlo");
+    internal->io.DefineVariable<double>("boxxhi");
+    internal->io.DefineVariable<double>("boxylo");
+    internal->io.DefineVariable<double>("boxyhi");
+    internal->io.DefineVariable<double>("boxzlo");
+    internal->io.DefineVariable<double>("boxzhi");
 
-  internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
-  internal->io.DefineAttribute<int>("scaled", scale_flag);
-  internal->io.DefineAttribute<int>("image", image_flag);
+    internal->io.DefineVariable<double>("boxxy");
+    internal->io.DefineVariable<double>("boxxz");
+    internal->io.DefineVariable<double>("boxyz");
 
-  int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
-  internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
+    internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
+    internal->io.DefineAttribute<int>("scaled", scale_flag);
+    internal->io.DefineAttribute<int>("image", image_flag);
 
-  auto nColumns = static_cast<size_t>(size_one);
-  internal->io.DefineAttribute<std::string>("columns", columnNames.data(), nColumns);
-  internal->io.DefineAttribute<std::string>("columnstr", columns);
-  internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
-  internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
-  internal->io.DefineAttribute<std::string>("LAMMPS/version", lmp->version);
-  internal->io.DefineAttribute<std::string>("LAMMPS/num_ver", std::to_string(lmp->num_ver));
+    int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
+    internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
 
-  // local dimension variables
-  internal->io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim});
-  internal->io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim});
+    auto nColumns = static_cast<size_t>(size_one);
+    internal->io.DefineAttribute<std::string>("columns", columnNames.data(), nColumns);
+    internal->io.DefineAttribute<std::string>("columnstr", columns);
+    internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
+    internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
+    internal->io.DefineAttribute<std::string>("LAMMPS/version", lmp->version);
+    internal->io.DefineAttribute<std::string>("LAMMPS/num_ver", std::to_string(lmp->num_ver));
 
-  // atom table size is not known at the moment
-  // it will be correctly defined at the moment of write
-  size_t UnknownSizeYet = 1;
-  internal->varAtoms = internal->io.DefineVariable<double>(
+    // local dimension variables
+    internal->io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim});
+    internal->io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim});
+
+    // atom table size is not known at the moment
+    // it will be correctly defined at the moment of write
+    size_t UnknownSizeYet = 1;
+    internal->varAtoms = internal->io.DefineVariable<double>(
       "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0}, {UnknownSizeYet, nColumns});
+  }
 }