From 22d2d1cdf312122da87737746aabb38dc1bd841e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 11 Jan 2018 10:01:34 -0700
Subject: [PATCH] Fix issue in pair_snap_kokkos memory_usage

---
 src/KOKKOS/pair_snap_kokkos.h      |  1 +
 src/KOKKOS/pair_snap_kokkos_impl.h | 19 +++++++++++++++++++
 src/KOKKOS/sna_kokkos.h            |  2 ++
 src/KOKKOS/sna_kokkos_impl.h       | 18 ++++++++++++++++++
 4 files changed, 40 insertions(+)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index f73ddc43d9..3b56789cc1 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -48,6 +48,7 @@ public:
   void coeff(int, char**);
   void init_style();
   void compute(int, int);
+  double memory_usage();
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index e0514753e9..db694b1a2a 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -615,3 +615,22 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i
     v_vatom(j,5) += 0.5*v5;
   }
 }
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairSNAPKokkos<DeviceType>::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  int n = atom->ntypes+1;
+  bytes += n*n*sizeof(int);
+  bytes += n*n*sizeof(double);
+  bytes += 3*nmax*sizeof(double);
+  bytes += nmax*sizeof(int);
+  bytes += (2*ncoeffall)*sizeof(double);
+  bytes += (ncoeff*3)*sizeof(double);
+  bytes += snaKK.memory_usage();
+  return bytes;
+}
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 8434e76b8d..7a80b262b7 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -65,6 +65,8 @@ inline
 inline
   T_INT size_thread_scratch_arrays();
 
+  double memory_usage();
+
   int ncoeff;
 
   // functions for bispectrum coefficients
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 79222e71de..086802573d 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -1269,3 +1269,21 @@ double SNAKokkos<DeviceType>::compute_dsfac(double r, double rcut)
   return 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   memory usage of arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double SNAKokkos<DeviceType>::memory_usage()
+{
+  int jdim = twojmax + 1;
+  double bytes;
+  bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double);
+  bytes += 2 * jdim * jdim * jdim * sizeof(std::complex<double>);
+  bytes += 2 * jdim * jdim * jdim * sizeof(double);
+  bytes += jdim * jdim * jdim * 3 * sizeof(std::complex<double>);
+  bytes += jdim * jdim * jdim * 3 * sizeof(double);
+  bytes += ncoeff * sizeof(double);
+  bytes += jdim * jdim * jdim * jdim * jdim * sizeof(std::complex<double>);
+  return bytes;
+}