From 8640002ff179ab4b0c25a8b8f529b9f435ec270c Mon Sep 17 00:00:00 2001
From: Abdullah Alperen <alperena@msu.edu>
Date: Mon, 31 Dec 2018 23:21:52 -0500
Subject: [PATCH] PuReMD: fix the allocation size of one of the arrays needed
for SAI computation
---
PuReMD/src/linear_solvers.c | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/PuReMD/src/linear_solvers.c b/PuReMD/src/linear_solvers.c
index 39d2d427..d1ad369b 100644
--- a/PuReMD/src/linear_solvers.c
+++ b/PuReMD/src/linear_solvers.c
@@ -1235,7 +1235,12 @@ real sparse_approx_inverse( reax_system *system, simulation_data *data,
X = smalloc( sizeof(int) * (system->bigN + 1),
"sparse_approx_inverse::X", MPI_COMM_WORLD );
- q = smalloc( sizeof(int) * system->N * 2,
+ //size of q should be equal to the maximum possible cardinalty
+ //of the set formed by neighbors of neighbors of an atom
+ //i.e, maximum number of rows of dense matrix
+ //for water systems, this number is 34000
+ //for silica systems, it is 12000
+ q = smalloc( sizeof(int) * 50000,
"sparse_approx_inverse::q", MPI_COMM_WORLD );
for ( i = 0; i <= system->bigN; ++i )
--
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