From 5ecc3ce366c32128d8277e205b783ae91fb9242b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Jan 2018 20:44:40 -0500
Subject: [PATCH] avoid division by zero when trying to run PPPM on a system
without atoms
---
src/KSPACE/pppm.cpp | 1 +
1 file changed, 1 insertion(+)
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 6add8b58b7..28dda4abfc 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -1268,6 +1268,7 @@ double PPPM::compute_qopt()
double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
{
double sum = 0.0;
+ if (natoms == 0) return 0.0;
for (int m = 0; m < order; m++)
sum += acons[order][m] * pow(h*g_ewald,2.0*m);
double value = q2 * pow(h*g_ewald,(double)order) *
--
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