diff --git a/lib/gpu/lal_amoeba_ext.cpp b/lib/gpu/lal_amoeba_ext.cpp index 565f16b627..b73f6c4ca6 100644 --- a/lib/gpu/lal_amoeba_ext.cpp +++ b/lib/gpu/lal_amoeba_ext.cpp @@ -116,24 +116,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclas void amoeba_gpu_clear() { AMOEBAMF.clear(); } -/* -int** amoeba_gpu_compute_dispersion_real(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - int *host_amtype, int *host_amgroup, double **host_rpole, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, int *nspecial15, tagint** special15, - 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, const double aewald, const double off2, - double *host_q, double *boxlo, double *prd) { - return AMOEBAMF.compute_dispersion_real(ago, inum_full, nall, host_x, host_type, - host_amtype, host_amgroup, host_rpole, sublo, subhi, - tag, nspecial, special, nspecial15, special15, - eflag, vflag, eatom, vatom, host_start, ilist, jnum, - cpu_time, success, aewald, off2, host_q, boxlo, prd); -} -*/ + int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, @@ -145,7 +128,7 @@ int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full, bool &success, const double aewald, const double felec, const double off2, double *host_q, double *boxlo, double *prd, void **tep_ptr) { return AMOEBAMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type, - host_amtype, host_amgroup, host_rpole, sublo, subhi, + host_amtype, host_amgroup, host_rpole, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr); @@ -163,7 +146,7 @@ int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full, bool &success, const double aewald, const double off2, double *host_q, double *boxlo, double *prd, void **fieldp_ptr) { return AMOEBAMF.compute_udirect2b(ago, inum_full, nall, host_x, host_type, - host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, + host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr); @@ -181,7 +164,7 @@ int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full, bool &success, const double aewald, const double off2, double *host_q, double *boxlo, double *prd, void **fieldp_ptr) { return AMOEBAMF.compute_umutual2b(ago, inum_full, nall, host_x, host_type, - host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, + host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr); @@ -199,7 +182,7 @@ int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full, bool &success, const double aewald, const double felec, const double off2, double *host_q, double *boxlo, double *prd, void **tep_ptr) { return AMOEBAMF.compute_polar_real(ago, inum_full, nall, host_x, host_type, - host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, + host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr); diff --git a/lib/gpu/lal_base_amoeba.cpp b/lib/gpu/lal_base_amoeba.cpp index 3728fbe85e..7322dde5df 100644 --- a/lib/gpu/lal_base_amoeba.cpp +++ b/lib/gpu/lal_base_amoeba.cpp @@ -341,7 +341,7 @@ template int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -433,7 +433,7 @@ template int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, - int *host_amgroup, double **host_rpole, + int *host_amgroup, double **host_rpole, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -474,7 +474,7 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, int** firstneigh = nullptr; firstneigh = precompute(ago, inum_full, nall, host_x, host_type, host_amtype, host_amgroup, host_rpole, - nullptr, nullptr, sublo, subhi, tag, + nullptr, nullptr, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag_in, vflag_in, eatom, vatom, host_start, ilist, jnum, cpu_time, @@ -522,7 +522,7 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -555,7 +555,7 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, int** firstneigh = nullptr; firstneigh = precompute(ago, inum_full, nall, host_x, host_type, host_amtype, host_amgroup, host_rpole, - host_uind, host_uinp, sublo, subhi, tag, + host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag_in, vflag_in, eatom, vatom, host_start, ilist, jnum, cpu_time, @@ -596,7 +596,7 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -629,7 +629,7 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, int** firstneigh = nullptr; firstneigh = precompute(ago, inum_full, nall, host_x, host_type, host_amtype, host_amgroup, host_rpole, - host_uind, host_uinp, sublo, subhi, tag, + host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag_in, vflag_in, eatom, vatom, host_start, ilist, jnum, cpu_time, @@ -669,7 +669,7 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -710,7 +710,7 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, int** firstneigh = nullptr; firstneigh = precompute(ago, inum_full, nall, host_x, host_type, host_amtype, host_amgroup, host_rpole, - host_uind, host_uinp, sublo, subhi, tag, + host_uind, host_uinp, nullptr, sublo, subhi, tag, nspecial, special, nspecial15, special15, eflag_in, vflag_in, eatom, vatom, host_start, ilist, jnum, cpu_time, diff --git a/lib/gpu/lal_base_amoeba.h b/lib/gpu/lal_base_amoeba.h index bd30fc3fbb..accb9a5900 100644 --- a/lib/gpu/lal_base_amoeba.h +++ b/lib/gpu/lal_base_amoeba.h @@ -134,7 +134,7 @@ class BaseAmoeba { virtual int** precompute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, double **host_uind, - double **host_uinp, double *sublo, double *subhi, + double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, const bool eflag, const bool vflag, @@ -145,7 +145,7 @@ class BaseAmoeba { /// Compute multipole real-space with device neighboring virtual int** compute_multipole_real(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, - int *host_amgroup, double **host_rpole, double *sublo, double *subhi, + int *host_amgroup, double **host_rpole, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, const bool eflag, const bool vflag, @@ -158,7 +158,7 @@ class BaseAmoeba { virtual int** compute_udirect2b(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -172,7 +172,7 @@ class BaseAmoeba { virtual int** compute_umutual2b(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, - double **host_uind, double **host_uinp, + double **host_uind, double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, @@ -186,7 +186,7 @@ class BaseAmoeba { virtual int** compute_polar_real(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_rpole, double **host_uind, - double **host_uinp, double *sublo, double *subhi, + double **host_uinp, double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, int *nspecial15, tagint **special15, const bool eflag, const bool vflag,