Merge branch 'master' into fix_gjf_bugs

cmake/presets/most.cmake

@@ -7,7 +7,7 @@ set(ALL_PACKAGES ASPHERE CLASS2 COLLOID CORESHELL DIPOLE
         PYTHON QEQ REPLICA RIGID SHOCK SRD VORONOI
         USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD
         USER-DRUDE USER-FEP USER-MEAMC USER-MESO
-        USER-MISC USER-MOFFF USER-OMP USER-PLUMED USER-PHONON USER-REAXC
+        USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REAXC
         USER-SPH USER-SMD USER-UEF USER-YAFF)
 
 foreach(PKG ${ALL_PACKAGES})

src/KSPACE/pppm_tip4p.cpp

@@ -500,11 +500,18 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     // since local atoms are in lambda coordinates, but ghosts are not.
 
     int *sametag = atom->sametag;
-    double xo[3],xh1[3],xh2[3];
+    double xo[3],xh1[3],xh2[3],xm[3];
+    const int nlocal = atom->nlocal;
 
-    domain->lamda2x(x[i],xo);
+    for (int ii = 0; ii < 3; ++ii) {
-    domain->lamda2x(x[iH1],xh1);
+      xo[ii] = x[i][ii];
-    domain->lamda2x(x[iH2],xh2);
+      xh1[ii] = x[iH1][ii];
+      xh2[ii] = x[iH2][ii];
+    }
+
+    if (i < nlocal) domain->lamda2x(x[i],xo);
+    if (iH1 < nlocal) domain->lamda2x(x[iH1],xh1);
+    if (iH2 < nlocal) domain->lamda2x(x[iH2],xh2);
 
     double delx = xo[0] - xh1[0];
     double dely = xo[1] - xh1[1];
@@ -513,6 +520,8 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     double rsq;
     int closest = iH1;
 
+    // no need to run lamda2x() here -> ghost atoms
+
     while (sametag[iH1] >= 0) {
       iH1 = sametag[iH1];
       delx = xo[0] - x[iH1][0];
@@ -561,13 +570,13 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     double dely2 = xh2[1] - xo[1];
     double delz2 = xh2[2] - xo[2];
 
-    xM[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
+    xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
-    xM[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
+    xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
-    xM[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
+    xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
 
     // ... and convert M to lamda space for PPPM
 
-    domain->x2lamda(xM,xM);
+    domain->x2lamda(xm,xM);
 
   } else {
 

src/STUBS/mpi.c

@@ -12,14 +12,13 @@
 ------------------------------------------------------------------------ */
 
 /* Single-processor "stub" versions of MPI routines */
-/* -I. in Makefile insures dummy mpi.h in this dir is included */
 
 #include <stdlib.h>
 #include <string.h>
 #include <stdio.h>
 #include <stdint.h>
 #include <sys/time.h>
-#include <mpi.h>
+#include "mpi.h"
 #include "../version.h"
 
 /* data structure for double/int */

src/USER-OMP/pppm_omp.cpp

@@ -48,7 +48,7 @@ using namespace MathSpecial;
 
 PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE)
 {
-  triclinic_support = 0;
+  triclinic_support = 1;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/pppm_tip4p_omp.cpp

@@ -750,11 +750,18 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     // since local atoms are in lambda coordinates, but ghosts are not.
 
     int *sametag = atom->sametag;
-    double xo[3],xh1[3],xh2[3];
+    double xo[3],xh1[3],xh2[3],xm[3];
+    const int nlocal = atom->nlocal;
 
-    domain->lamda2x(x[i],xo);
+    for (int ii = 0; ii < 3; ++ii) {
-    domain->lamda2x(x[iH1],xh1);
+      xo[ii] = x[i][ii];
-    domain->lamda2x(x[iH2],xh2);
+      xh1[ii] = x[iH1][ii];
+      xh2[ii] = x[iH2][ii];
+    }
+
+    if (i < nlocal) domain->lamda2x(x[i],xo);
+    if (iH1 < nlocal) domain->lamda2x(x[iH1],xh1);
+    if (iH2 < nlocal) domain->lamda2x(x[iH2],xh2);
 
     double delx = xo[0] - xh1[0];
     double dely = xo[1] - xh1[1];
@@ -763,6 +770,7 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     double rsq;
     int closest = iH1;
 
+    // no need to run lamda2x here -> ghost atoms
     while (sametag[iH1] >= 0) {
       iH1 = sametag[iH1];
       delx = xo[0] - x[iH1][0];
@@ -811,13 +819,13 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     double dely2 = xh2[1] - xo[1];
     double delz2 = xh2[2] - xo[2];
 
-    xM.x = xo[0] + alpha * 0.5 * (delx1 + delx2);
+    xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
-    xM.y = xo[1] + alpha * 0.5 * (dely1 + dely2);
+    xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
-    xM.z = xo[2] + alpha * 0.5 * (delz1 + delz2);
+    xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
 
     // ... and convert M to lamda space for PPPM
 
-    domain->x2lamda((double *)&xM,(double *)&xM);
+    domain->x2lamda(xm,(double *)&xM);
 
   } else {
 

src/force.cpp

@@ -21,6 +21,7 @@
 #include "style_improper.h"
 #include "style_pair.h"
 #include "style_kspace.h"
+#include "atom.h"
 #include "comm.h"
 #include "pair.h"
 #include "pair_hybrid.h"