From 24d6e77212a7ff971061c787165f4d1c1b548931 Mon Sep 17 00:00:00 2001
From: Abdullah Alperen <alperena@msu.edu>
Date: Fri, 9 Nov 2018 14:52:08 -0500
Subject: [PATCH] PuReMD: fix errors regarding matrix format
---
PuReMD/src/allocate.c | 3 +--
PuReMD/src/init_md.c | 7 ++++++-
PuReMD/src/reax_types.h | 2 +-
3 files changed, 8 insertions(+), 4 deletions(-)
diff --git a/PuReMD/src/allocate.c b/PuReMD/src/allocate.c
index 77b4164d..862aa0e1 100644
--- a/PuReMD/src/allocate.c
+++ b/PuReMD/src/allocate.c
@@ -1048,8 +1048,8 @@ void ReAllocate( reax_system *system, control_params *control,
break;
}
}
- }
#endif
+ }
if ( mpi_flag )
{
@@ -1094,7 +1094,6 @@ void ReAllocate( reax_system *system, control_params *control,
#endif
/* reallocate mpi buffers */
-
Deallocate_MPI_Buffers( mpi_data );
ret = Allocate_MPI_Buffers( mpi_data, system->est_recv,
system->my_nbrs, msg );
diff --git a/PuReMD/src/init_md.c b/PuReMD/src/init_md.c
index b8115820..4e3000b5 100644
--- a/PuReMD/src/init_md.c
+++ b/PuReMD/src/init_md.c
@@ -596,8 +596,13 @@ int Init_Lists( reax_system *system, control_params *control,
}
else
{
+#if defined(NEUTRAL_TERRITORY)
+ far_nbr_list_format = FULL_LIST;
+ cm_format = SYM_FULL_MATRIX;
+#else
far_nbr_list_format = HALF_LIST;
cm_format = SYM_HALF_MATRIX;
+#endif
}
//for( i = 0; i < MAX_NBRS; ++i ) nrecv[i] = system->my_nbrs[i].est_recv;
@@ -647,7 +652,7 @@ int Init_Lists( reax_system *system, control_params *control,
#if defined(NEUTRAL_TERRITORY)
Allocate_Matrix( &(workspace->H), matrix_dim, Htop, cm_format, comm );
#else
- Allocate_Matrix( &(workspace->H), system->local_cap, Htop, comm );
+ Allocate_Matrix( &(workspace->H), system->local_cap, Htop, cm_format, comm );
#endif
workspace->L = NULL;
workspace->U = NULL;
diff --git a/PuReMD/src/reax_types.h b/PuReMD/src/reax_types.h
index 9957f148..464bfb3a 100644
--- a/PuReMD/src/reax_types.h
+++ b/PuReMD/src/reax_types.h
@@ -40,7 +40,7 @@
/************* SOME DEFS - crucial for reax_types.h *********/
#define PURE_REAX
-//#define NT_DEBUG
+#define NEUTRAL_TERRITORY
//#define LAMMPS_REAX
//#define DEBUG
//#define DEBUG_FOCUS
--
GitLab