diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 23b0be7396..a0cb122494 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -11,20 +11,20 @@ #include "pair_lj_class2.h" -#include -#include #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 +#include 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; } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 06ab116a7e..e32561ab59 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -16,25 +16,24 @@ ------------------------------------------------------------------------- */ #include "pair_lj_class2_gpu.h" -#include -#include -#include #include "atom.h" #include "atom_vec.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" -#include "neighbor.h" -#include "neigh_list.h" +#include "gpu_extra.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 "suffix.h" + +#include 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, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int **lj96_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + 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; diff --git a/unittest/force-styles/tests/mol-pair-lj_class2.yaml b/unittest/force-styles/tests/mol-pair-lj_class2.yaml index 779bb4def2..ba4989e6e2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2.yaml +++ b/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