From cb2de211b2f07e04cd8726b0fb4a842d2a01d6b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Sep 2021 22:52:13 -0400
Subject: [PATCH] small corrections

---
 src/GPU/pair_eam_alloy_gpu.cpp | 7 ++++---
 src/GPU/pair_eam_fs_gpu.cpp    | 5 ++++-
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index e363ca670d..fcfbc69dc7 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -71,6 +71,7 @@ double eam_alloy_gpu_bytes();
 
 PairEAMAlloyGPU::PairEAMAlloyGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
 {
+  one_coeff = 1;
   respa_enable = 0;
   reinitflag = 0;
   cpu_time = 0.0;
@@ -316,7 +317,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
   if (setfl) {
     for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
     delete [] setfl->elements;
-    delete [] setfl->mass;
+    memory->destroy(setfl->mass);
     memory->destroy(setfl->frho);
     memory->destroy(setfl->rhor);
     memory->destroy(setfl->z2r);
@@ -357,6 +358,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
         if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
         count++;
       }
+      scale[i][j] = 1.0;
     }
   }
 
@@ -373,8 +375,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
 
   // read potential file
   if (comm->me == 0) {
-    PotentialFileReader reader(PairEAM::lmp, filename,
-                               "eam/alloy", unit_convert_flag);
+    PotentialFileReader reader(PairEAM::lmp, filename, "eam/alloy", unit_convert_flag);
 
     // transparently convert units for supported conversions
 
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index 6e463476d7..c84fd328d6 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -70,6 +70,7 @@ double eam_fs_gpu_bytes();
 
 PairEAMFSGPU::PairEAMFSGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
 {
+  one_coeff = 1;
   respa_enable = 0;
   reinitflag = 0;
   cpu_time = 0.0;
@@ -315,7 +316,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
   if (fs) {
     for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
     delete [] fs->elements;
-    delete [] fs->mass;
+    memory->destroy(fs->mass);
     memory->destroy(fs->frho);
     memory->destroy(fs->rhor);
     memory->destroy(fs->z2r);
@@ -356,6 +357,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
         if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
         count++;
       }
+      scale[i][j] = 1.0;
     }
   }
 
@@ -454,6 +456,7 @@ void PairEAMFSGPU::read_file(char *filename)
   MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&rhomax, 1, MPI_DOUBLE, 0, world);
 
   // allocate memory on other procs
   if (comm->me != 0) {