From 2fbc4f504d279c9aa76e95eed2b2ea597e22be78 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:16:13 -0600
Subject: [PATCH] Per-atom virial is not yet supported with pppm/dipole

---
 src/KSPACE/ewald_dipole.cpp      | 3 +--
 src/KSPACE/ewald_dipole_spin.cpp | 1 -
 src/KSPACE/pppm_dipole.cpp       | 7 +++++--
 src/KSPACE/pppm_dipole.h         | 4 ++++
 src/KSPACE/pppm_dipole_spin.cpp  | 7 +++++--
 src/KSPACE/pppm_dipole_spin.h    | 4 ++++
 6 files changed, 19 insertions(+), 7 deletions(-)

diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 25661555fa..89ef7e39a8 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL)
-   			 Stan Moore (SNL)
+   Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index 35f5daafba..dea563eb99 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -13,7 +13,6 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Julien Tranchida (SNL)
-   			 Stan Moore (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 3603222def..278d3b1f9d 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
-   			Julien Tranchida (SNL)
+   Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -441,6 +440,10 @@ void PPPMDipole::compute(int eflag, int vflag)
   else evflag = evflag_atom = eflag_global = vflag_global =
          eflag_atom = vflag_atom = 0;
 
+  if (vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom virial "
+                       "with kspace style pppm/dipole"
+
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
     cg_peratom_dipole->ghost_notify();
diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h
index 28c731b88b..d06919644b 100644
--- a/src/KSPACE/pppm_dipole.h
+++ b/src/KSPACE/pppm_dipole.h
@@ -160,6 +160,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
 
 This is not allowed if the kspace_modify overlap setting is no.
 
+E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole
+
+This feature is not yet supported.
+
 E: KSpace accuracy must be > 0
 
 The kspace accuracy designated in the input must be greater than zero.
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 23d7beaece..caa9ba47ab 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -12,8 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
-   			Julien Tranchida (SNL)
+   Contributing author: Julien Tranchida (SNL)
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -300,6 +299,10 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
   else evflag = evflag_atom = eflag_global = vflag_global =
          eflag_atom = vflag_atom = 0;
 
+  if (vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom virial "
+                       "with kspace style pppm/dipole/spin"
+
   if (evflag_atom && !peratom_allocate_flag) {
     allocate_peratom();
     cg_peratom_dipole->ghost_notify();
diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h
index c5a384b688..2b4a989d5c 100644
--- a/src/KSPACE/pppm_dipole_spin.h
+++ b/src/KSPACE/pppm_dipole_spin.h
@@ -119,6 +119,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
 
 This is not allowed if the kspace_modify overlap setting is no.
 
+E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole/spin
+
+This feature is not yet supported.
+
 E: KSpace accuracy must be > 0
 
 The kspace accuracy designated in the input must be greater than zero.