correctly handle r-RESPA for lj/class2 and lj/class2/gpu

src/CLASS2/pair_lj_class2.cpp

@@ -11,20 +11,20 @@
 
 #include "pair_lj_class2.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -36,6 +36,7 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
   respa_enable = 1;
   writedata = 1;
   centroidstressflag = CENTROID_SAME;
+  cut_respa = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */

src/GPU/pair_lj_class2_gpu.cpp

@@ -16,25 +16,24 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_class2_gpu.h"
-#include <cmath>
-#include <cstdio>
 
-#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
+#include "gpu_extra.h"
-#include "neigh_list.h"
 #include "integrate.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
 #include "neigh_request.h"
+#include "neighbor.h"
+#include "suffix.h"
 #include "universe.h"
 #include "update.h"
-#include "domain.h"
+
-#include "gpu_extra.h"
+#include <cmath>
-#include "suffix.h"
 
 using namespace LAMMPS_NS;
 
@@ -46,13 +45,13 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void lj96_gpu_clear();
-int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall,
+int **lj96_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type, double *sublo,
+                         double **host_x, int *host_type, double *sublo,
-                          double *subhi, tagint *tag, int **nspecial,
+                         double *subhi, tagint *tag, int **nspecial,
-                          tagint **special, const bool eflag, const bool vflag,
+                         tagint **special, const bool eflag, const bool vflag,
-                          const bool eatom, const bool vatom, int &host_start,
+                         const bool eatom, const bool vatom, int &host_start,
-                          int **ilist, int **jnum,
+                         int **ilist, int **jnum,
-                          const double cpu_time, bool &success);
+                         const double cpu_time, bool &success);
 void lj96_gpu_compute(const int ago, const int inum, const int nall,
                       double **host_x, int *host_type, int *ilist, int *numj,
                       int **firstneigh, const bool eflag, const bool vflag,
@@ -64,6 +63,7 @@ double lj96_gpu_bytes();
 
 PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE)
 {
+  respa_enable = 0;
   reinitflag = 0;
   cpu_time = 0.0;
   suffix_flag |= Suffix::GPU;

unittest/force-styles/tests/mol-pair-lj_class2.yaml

@@ -2,7 +2,6 @@
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-14
-skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/class2