diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 54721900e6..26200d977f 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -43,10 +43,10 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom, FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all("Illegal fix gpu command"); + if (lmp->cuda) error->all("Cannot use fix gpu with USER-CUDA mode enabled"); - if (strcmp(arg[1],"all") != 0) - error->all("Illegal fix gpu command"); + if (narg < 7) error->all("Illegal fix gpu command"); + if (strcmp(arg[1],"all") != 0) error->all("Illegal fix gpu command"); int first_gpu, last_gpu; diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index b89a397bfb..cf6e633199 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -293,7 +293,6 @@ void PairEAM::compute(int eflag, int vflag) } if (eflag) evdwl = phi; - if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); } diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 039ac06f23..5f94de7dd2 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -27,24 +27,6 @@ namespace LAMMPS_NS { class PairEAM : public Pair { public: - double cutforcesq,cutmax; - - // per-atom arrays - - double *rho,*fp; - - // potentials as array data - - int nrho,nr; - int nfrho,nrhor,nz2r; - double **frho,**rhor,**z2r; - int *type2frho,**type2rhor,**type2z2r; - - // potentials in spline form used for force computation - - double dr,rdr,drho,rdrho; - double ***rhor_spline,***frho_spline,***z2r_spline; - PairEAM(class LAMMPS *); virtual ~PairEAM(); void compute(int, int); @@ -63,6 +45,23 @@ class PairEAM : public Pair { protected: int nmax; // allocated size of per-atom arrays + double cutforcesq,cutmax; + + // per-atom arrays + + double *rho,*fp; + + // potentials as array data + + int nrho,nr; + int nfrho,nrhor,nz2r; + double **frho,**rhor,**z2r; + int *type2frho,**type2rhor,**type2z2r; + + // potentials in spline form used for force computation + + double dr,rdr,drho,rdrho; + double ***rhor_spline,***frho_spline,***z2r_spline; // potentials as file data diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index 358aa638c6..f2439c027e 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -24,7 +24,7 @@ PairStyle(eam/alloy,PairEAMAlloy) namespace LAMMPS_NS { -// use virtual public since this class is parent in multiple inheritance +// need virtual public b/c of how eam/alloy/opt inherits from it class PairEAMAlloy : virtual public PairEAM { public: diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 1daee0efe1..3524c81e9d 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -24,7 +24,7 @@ PairStyle(eam/fs,PairEAMFS) namespace LAMMPS_NS { -// use virtual public since this class is parent in multiple inheritance +// need virtual public b/c of how eam/fs/opt inherits from it class PairEAMFS : virtual public PairEAM { public: diff --git a/src/USER-CUDA/atom_vec_angle_cuda.cpp b/src/USER-CUDA/atom_vec_angle_cuda.cpp index 3064533649..323a1bedf6 100644 --- a/src/USER-CUDA/atom_vec_angle_cuda.cpp +++ b/src/USER-CUDA/atom_vec_angle_cuda.cpp @@ -65,7 +65,7 @@ AtomVecAngleCuda::AtomVecAngleCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); maxsend=0; cudable=true; diff --git a/src/USER-CUDA/atom_vec_atomic_cuda.cpp b/src/USER-CUDA/atom_vec_atomic_cuda.cpp index 210d712db2..c57e0654f6 100644 --- a/src/USER-CUDA/atom_vec_atomic_cuda.cpp +++ b/src/USER-CUDA/atom_vec_atomic_cuda.cpp @@ -65,7 +65,7 @@ AtomVecAtomicCuda::AtomVecAtomicCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); maxsend=0; cudable=true; diff --git a/src/USER-CUDA/atom_vec_charge_cuda.cpp b/src/USER-CUDA/atom_vec_charge_cuda.cpp index 476846909a..e057253604 100644 --- a/src/USER-CUDA/atom_vec_charge_cuda.cpp +++ b/src/USER-CUDA/atom_vec_charge_cuda.cpp @@ -64,7 +64,7 @@ AtomVecChargeCuda::AtomVecChargeCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); maxsend=0; cudable=true; diff --git a/src/USER-CUDA/atom_vec_full_cuda.cpp b/src/USER-CUDA/atom_vec_full_cuda.cpp index e81213bfef..f010181ced 100644 --- a/src/USER-CUDA/atom_vec_full_cuda.cpp +++ b/src/USER-CUDA/atom_vec_full_cuda.cpp @@ -65,7 +65,7 @@ AtomVecFullCuda::AtomVecFullCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); maxsend=0; cudable=true; diff --git a/src/USER-CUDA/comm_cuda.cpp b/src/USER-CUDA/comm_cuda.cpp index aac1e53239..4a7a822ae0 100644 --- a/src/USER-CUDA/comm_cuda.cpp +++ b/src/USER-CUDA/comm_cuda.cpp @@ -56,7 +56,7 @@ CommCuda::CommCuda(LAMMPS *lmp):Comm(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); cu_pbc=NULL; cu_slablo=NULL; diff --git a/src/USER-CUDA/compute_pressure_cuda.cpp b/src/USER-CUDA/compute_pressure_cuda.cpp index bb3e49e8e9..8aeebf6a9d 100644 --- a/src/USER-CUDA/compute_pressure_cuda.cpp +++ b/src/USER-CUDA/compute_pressure_cuda.cpp @@ -64,7 +64,7 @@ ComputePressureCuda::ComputePressureCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); cudable = 1; // store temperature ID used by pressure computation diff --git a/src/USER-CUDA/compute_temp_cuda.cpp b/src/USER-CUDA/compute_temp_cuda.cpp index a16939f95c..0e13f67c14 100644 --- a/src/USER-CUDA/compute_temp_cuda.cpp +++ b/src/USER-CUDA/compute_temp_cuda.cpp @@ -59,7 +59,7 @@ ComputeTempCuda::ComputeTempCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 3) error->all("Illegal compute temp/cuda command"); diff --git a/src/USER-CUDA/compute_temp_partial_cuda.cpp b/src/USER-CUDA/compute_temp_partial_cuda.cpp index 2965e273cd..c9a126a18d 100644 --- a/src/USER-CUDA/compute_temp_partial_cuda.cpp +++ b/src/USER-CUDA/compute_temp_partial_cuda.cpp @@ -60,7 +60,7 @@ ComputeTempPartialCuda::ComputeTempPartialCuda(LAMMPS *lmp, int narg, char **arg { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 6) error->all("Illegal compute temp/partial command"); diff --git a/src/USER-CUDA/cuda_neigh_list.cpp b/src/USER-CUDA/cuda_neigh_list.cpp index 5715d8cb8b..9a88797e87 100644 --- a/src/USER-CUDA/cuda_neigh_list.cpp +++ b/src/USER-CUDA/cuda_neigh_list.cpp @@ -37,7 +37,7 @@ CudaNeighList::CudaNeighList(LAMMPS *lmp, class NeighList* neigh_list) : Pointer { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); MYDBG(printf("# CUDA: CudaNeighList::cudaNeighList() ... start\n");) this->neigh_list = neigh_list; diff --git a/src/USER-CUDA/domain_cuda.cpp b/src/USER-CUDA/domain_cuda.cpp index 438b47b28c..7f5bc03699 100644 --- a/src/USER-CUDA/domain_cuda.cpp +++ b/src/USER-CUDA/domain_cuda.cpp @@ -55,7 +55,7 @@ DomainCuda::DomainCuda(LAMMPS *lmp) : Domain(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-CUDA/fix_addforce_cuda.cpp b/src/USER-CUDA/fix_addforce_cuda.cpp index a259068365..acb83aa133 100644 --- a/src/USER-CUDA/fix_addforce_cuda.cpp +++ b/src/USER-CUDA/fix_addforce_cuda.cpp @@ -45,7 +45,7 @@ FixAddForceCuda::FixAddForceCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg < 6) error->all("Illegal fix addforce/cuda command"); diff --git a/src/USER-CUDA/fix_aveforce_cuda.cpp b/src/USER-CUDA/fix_aveforce_cuda.cpp index 8d2b4ddd0f..06d81ad182 100644 --- a/src/USER-CUDA/fix_aveforce_cuda.cpp +++ b/src/USER-CUDA/fix_aveforce_cuda.cpp @@ -44,7 +44,7 @@ FixAveForceCuda::FixAveForceCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 6) error->all("Illegal fix aveforce command"); diff --git a/src/USER-CUDA/fix_enforce2d_cuda.cpp b/src/USER-CUDA/fix_enforce2d_cuda.cpp index b9ac0341ad..3ad0a0bbcc 100644 --- a/src/USER-CUDA/fix_enforce2d_cuda.cpp +++ b/src/USER-CUDA/fix_enforce2d_cuda.cpp @@ -54,7 +54,7 @@ FixEnforce2DCuda::FixEnforce2DCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 3) error->all("Illegal fix enforce2d command"); } diff --git a/src/USER-CUDA/fix_freeze_cuda.cpp b/src/USER-CUDA/fix_freeze_cuda.cpp index c13dc02cdc..c9ff85e4ec 100644 --- a/src/USER-CUDA/fix_freeze_cuda.cpp +++ b/src/USER-CUDA/fix_freeze_cuda.cpp @@ -43,7 +43,7 @@ FixFreezeCuda::FixFreezeCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 3) error->all("Illegal fix freeze command"); diff --git a/src/USER-CUDA/fix_gravity_cuda.cpp b/src/USER-CUDA/fix_gravity_cuda.cpp index 650e9f7ae8..fbd902d170 100644 --- a/src/USER-CUDA/fix_gravity_cuda.cpp +++ b/src/USER-CUDA/fix_gravity_cuda.cpp @@ -46,7 +46,7 @@ FixGravityCuda::FixGravityCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg < 5) error->all("Illegal fix gravity command"); diff --git a/src/USER-CUDA/fix_nh_cuda.cpp b/src/USER-CUDA/fix_nh_cuda.cpp index b495850d0c..4152e56244 100644 --- a/src/USER-CUDA/fix_nh_cuda.cpp +++ b/src/USER-CUDA/fix_nh_cuda.cpp @@ -53,7 +53,7 @@ FixNHCuda::FixNHCuda(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg < 4) error->all("Illegal fix nvt/npt/nph command"); diff --git a/src/USER-CUDA/fix_npt_cuda.cpp b/src/USER-CUDA/fix_npt_cuda.cpp index f254b4b7d1..3ad0d74efb 100644 --- a/src/USER-CUDA/fix_npt_cuda.cpp +++ b/src/USER-CUDA/fix_npt_cuda.cpp @@ -25,7 +25,7 @@ FixNPTCuda::FixNPTCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (!tstat_flag) error->all("Temperature control must be used with fix npt"); diff --git a/src/USER-CUDA/fix_nve_cuda.cpp b/src/USER-CUDA/fix_nve_cuda.cpp index 367dd7c24e..a3e8e73abf 100644 --- a/src/USER-CUDA/fix_nve_cuda.cpp +++ b/src/USER-CUDA/fix_nve_cuda.cpp @@ -56,7 +56,7 @@ FixNVECuda::FixNVECuda(LAMMPS *lmp, int narg, char **arg) : cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (strcmp(style,"nve/sphere") != 0 && narg < 3) error->all("Illegal fix nve command"); diff --git a/src/USER-CUDA/fix_set_force_cuda.cpp b/src/USER-CUDA/fix_set_force_cuda.cpp index 8f8c87c82f..39fbb1e62a 100644 --- a/src/USER-CUDA/fix_set_force_cuda.cpp +++ b/src/USER-CUDA/fix_set_force_cuda.cpp @@ -42,7 +42,7 @@ FixSetForceCuda::FixSetForceCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 6) error->all("Illegal fix setforce/cuda command"); diff --git a/src/USER-CUDA/fix_shake_cuda.cpp b/src/USER-CUDA/fix_shake_cuda.cpp index dd221e8536..46220e3f69 100644 --- a/src/USER-CUDA/fix_shake_cuda.cpp +++ b/src/USER-CUDA/fix_shake_cuda.cpp @@ -49,7 +49,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); cuda->accelerator(0,NULL); MPI_Comm_rank(world,&me); diff --git a/src/USER-CUDA/fix_temp_berendsen_cuda.cpp b/src/USER-CUDA/fix_temp_berendsen_cuda.cpp index 2c9853c7c2..5fe9b0544a 100644 --- a/src/USER-CUDA/fix_temp_berendsen_cuda.cpp +++ b/src/USER-CUDA/fix_temp_berendsen_cuda.cpp @@ -61,7 +61,7 @@ FixTempBerendsenCuda::FixTempBerendsenCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg != 6) error->all("Illegal fix temp/berendsen/cuda command"); diff --git a/src/USER-CUDA/fix_temp_rescale_cuda.cpp b/src/USER-CUDA/fix_temp_rescale_cuda.cpp index 42f038c6b0..a633bdc861 100644 --- a/src/USER-CUDA/fix_temp_rescale_cuda.cpp +++ b/src/USER-CUDA/fix_temp_rescale_cuda.cpp @@ -50,7 +50,7 @@ FixTempRescaleCuda::FixTempRescaleCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg < 8) error->all("Illegal fix temp/rescale/cuda command"); diff --git a/src/USER-CUDA/fix_temp_rescale_limit_cuda.cpp b/src/USER-CUDA/fix_temp_rescale_limit_cuda.cpp index c8730a1728..be2d6a1f29 100644 --- a/src/USER-CUDA/fix_temp_rescale_limit_cuda.cpp +++ b/src/USER-CUDA/fix_temp_rescale_limit_cuda.cpp @@ -52,7 +52,7 @@ FixTempRescaleLimitCuda::FixTempRescaleLimitCuda(LAMMPS *lmp, int narg, char **a { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if (narg < 9) error->all("Illegal fix temp/rescale/limit/cuda command"); diff --git a/src/USER-CUDA/fix_viscous_cuda.cpp b/src/USER-CUDA/fix_viscous_cuda.cpp index c167105027..37509dcb35 100644 --- a/src/USER-CUDA/fix_viscous_cuda.cpp +++ b/src/USER-CUDA/fix_viscous_cuda.cpp @@ -42,7 +42,7 @@ FixViscousCuda::FixViscousCuda(LAMMPS *lmp, int narg, char **arg) : { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); cu_gamma=NULL; } diff --git a/src/USER-CUDA/modify_cuda.cpp b/src/USER-CUDA/modify_cuda.cpp index 9f1716ac7a..f57e425274 100644 --- a/src/USER-CUDA/modify_cuda.cpp +++ b/src/USER-CUDA/modify_cuda.cpp @@ -64,7 +64,7 @@ ModifyCuda::ModifyCuda(LAMMPS *lmp) : Modify(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); n_initial_integrate_cuda = 0; n_post_integrate_cuda = 0; diff --git a/src/USER-CUDA/neighbor_cuda.cpp b/src/USER-CUDA/neighbor_cuda.cpp index 9626650ee8..e8f317afd3 100644 --- a/src/USER-CUDA/neighbor_cuda.cpp +++ b/src/USER-CUDA/neighbor_cuda.cpp @@ -37,7 +37,7 @@ NeighborCuda::NeighborCuda(LAMMPS *lmp) : Neighbor(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-CUDA/pair_born_coul_long_cuda.cpp b/src/USER-CUDA/pair_born_coul_long_cuda.cpp index fa19e5c9a2..2648099408 100644 --- a/src/USER-CUDA/pair_born_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_born_coul_long_cuda.cpp @@ -62,7 +62,7 @@ PairBornCoulLongCuda::PairBornCoulLongCuda(LAMMPS *lmp) : PairBornCoulLong(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp b/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp index 5d7fd4fc3f..1826243197 100644 --- a/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp +++ b/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp @@ -55,7 +55,7 @@ PairBuckCoulCutCuda::PairBuckCoulCutCuda(LAMMPS *lmp) : PairBuckCoulCut(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_buck_coul_long_cuda.cpp b/src/USER-CUDA/pair_buck_coul_long_cuda.cpp index 558d42a29d..abab491846 100644 --- a/src/USER-CUDA/pair_buck_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_buck_coul_long_cuda.cpp @@ -62,7 +62,7 @@ PairBuckCoulLongCuda::PairBuckCoulLongCuda(LAMMPS *lmp) : PairBuckCoulLong(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_buck_cuda.cpp b/src/USER-CUDA/pair_buck_cuda.cpp index b8f164b923..53dfbbfc85 100644 --- a/src/USER-CUDA/pair_buck_cuda.cpp +++ b/src/USER-CUDA/pair_buck_cuda.cpp @@ -55,7 +55,7 @@ PairBuckCuda::PairBuckCuda(LAMMPS *lmp) : PairBuck(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp b/src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp index f0b50469ce..c0128777da 100644 --- a/src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp +++ b/src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp @@ -70,7 +70,7 @@ PairCGCMMCoulCutCuda::PairCGCMMCoulCutCuda(LAMMPS *lmp) : PairCGCMMCoulCut(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cg_type_double = NULL; diff --git a/src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp b/src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp index 43f0f22b09..6637c3dc89 100644 --- a/src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp +++ b/src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp @@ -70,7 +70,7 @@ PairCGCMMCoulDebyeCuda::PairCGCMMCoulDebyeCuda(LAMMPS *lmp) : PairCGCMMCoulCut(l { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cg_type_double = NULL; diff --git a/src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp b/src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp index 680daaf1c0..fe8038900e 100644 --- a/src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp @@ -71,7 +71,7 @@ PairCGCMMCoulLongCuda::PairCGCMMCoulLongCuda(LAMMPS *lmp) : PairCGCMMCoulLong(lm { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cg_type_double = NULL; diff --git a/src/USER-CUDA/pair_cg_cmm_cuda.cpp b/src/USER-CUDA/pair_cg_cmm_cuda.cpp index faaf190b7a..c08bf45b55 100644 --- a/src/USER-CUDA/pair_cg_cmm_cuda.cpp +++ b/src/USER-CUDA/pair_cg_cmm_cuda.cpp @@ -70,7 +70,7 @@ PairCGCMMCuda::PairCGCMMCuda(LAMMPS *lmp) : PairCGCMM(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cg_type_double = NULL; diff --git a/src/USER-CUDA/pair_eam_alloy_cuda.cpp b/src/USER-CUDA/pair_eam_alloy_cuda.cpp index 238c7520d9..eb70fcc127 100644 --- a/src/USER-CUDA/pair_eam_alloy_cuda.cpp +++ b/src/USER-CUDA/pair_eam_alloy_cuda.cpp @@ -34,7 +34,7 @@ PairEAMAlloyCuda::PairEAMAlloyCuda(LAMMPS *lmp) : PairEAMCuda(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); one_coeff = 1; } diff --git a/src/USER-CUDA/pair_eam_cuda.cpp b/src/USER-CUDA/pair_eam_cuda.cpp index 0ca7289c6b..d53b8ebbee 100644 --- a/src/USER-CUDA/pair_eam_cuda.cpp +++ b/src/USER-CUDA/pair_eam_cuda.cpp @@ -71,7 +71,7 @@ PairEAMCuda::PairEAMCuda(LAMMPS *lmp) : PairEAM(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_eam_fs_cuda.cpp b/src/USER-CUDA/pair_eam_fs_cuda.cpp index 56219d4e31..c7dd6e4ee3 100644 --- a/src/USER-CUDA/pair_eam_fs_cuda.cpp +++ b/src/USER-CUDA/pair_eam_fs_cuda.cpp @@ -34,7 +34,7 @@ PairEAMFSCuda::PairEAMFSCuda(LAMMPS *lmp) : PairEAMCuda(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); one_coeff = 1; } diff --git a/src/USER-CUDA/pair_gran_hooke_cuda.cpp b/src/USER-CUDA/pair_gran_hooke_cuda.cpp index 2b46f422fa..bcdefac7f4 100644 --- a/src/USER-CUDA/pair_gran_hooke_cuda.cpp +++ b/src/USER-CUDA/pair_gran_hooke_cuda.cpp @@ -72,7 +72,7 @@ PairGranHookeCuda::PairGranHookeCuda(LAMMPS *lmp) : PairGranHooke(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj96_cut_cuda.cpp b/src/USER-CUDA/pair_lj96_cut_cuda.cpp index 10e43d3278..2550be94ac 100644 --- a/src/USER-CUDA/pair_lj96_cut_cuda.cpp +++ b/src/USER-CUDA/pair_lj96_cut_cuda.cpp @@ -70,7 +70,7 @@ PairLJ96CutCuda::PairLJ96CutCuda(LAMMPS *lmp) : PairLJ96Cut(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp index 8e74daf70f..df6ea70248 100644 --- a/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp +++ b/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp @@ -55,7 +55,7 @@ PairLJCharmmCoulCharmmCuda::PairLJCharmmCoulCharmmCuda(LAMMPS *lmp) : PairLJChar { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp index 9a4bed09eb..40e268cec2 100644 --- a/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp +++ b/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp @@ -55,7 +55,7 @@ PairLJCharmmCoulCharmmImplicitCuda::PairLJCharmmCoulCharmmImplicitCuda(LAMMPS *l { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp index 4ba45efd54..1e9df1ce3e 100644 --- a/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp @@ -62,7 +62,7 @@ PairLJCharmmCoulLongCuda::PairLJCharmmCoulLongCuda(LAMMPS *lmp) : PairLJCharmmCo { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp b/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp index 6ef1e7116a..2ebf3335f9 100644 --- a/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp +++ b/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp @@ -55,7 +55,7 @@ PairLJClass2CoulCutCuda::PairLJClass2CoulCutCuda(LAMMPS *lmp) : PairLJClass2Coul { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp index 6cf036e300..053091798b 100644 --- a/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp @@ -62,7 +62,7 @@ PairLJClass2CoulLongCuda::PairLJClass2CoulLongCuda(LAMMPS *lmp) : PairLJClass2Co { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_class2_cuda.cpp b/src/USER-CUDA/pair_lj_class2_cuda.cpp index 0d253c940a..299d0a1bdd 100644 --- a/src/USER-CUDA/pair_lj_class2_cuda.cpp +++ b/src/USER-CUDA/pair_lj_class2_cuda.cpp @@ -70,7 +70,7 @@ PairLJClass2Cuda::PairLJClass2Cuda(LAMMPS *lmp) : PairLJClass2(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp index 399d8c6758..f99678b058 100644 --- a/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp +++ b/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp @@ -55,7 +55,7 @@ PairLJCutCoulCutCuda::PairLJCutCoulCutCuda(LAMMPS *lmp) : PairLJCutCoulCut(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp index dd745ca7da..6c35d41a7b 100644 --- a/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp +++ b/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp @@ -55,7 +55,7 @@ PairLJCutCoulDebyeCuda::PairLJCutCoulDebyeCuda(LAMMPS *lmp) : PairLJCutCoulDebye { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp index 53e65182a5..bdf4c367df 100644 --- a/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp +++ b/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp @@ -62,7 +62,7 @@ PairLJCutCoulLongCuda::PairLJCutCoulLongCuda(LAMMPS *lmp) : PairLJCutCoulLong(lm { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_cut_cuda.cpp b/src/USER-CUDA/pair_lj_cut_cuda.cpp index d63134c3c3..52c2cf7d03 100644 --- a/src/USER-CUDA/pair_lj_cut_cuda.cpp +++ b/src/USER-CUDA/pair_lj_cut_cuda.cpp @@ -70,7 +70,7 @@ PairLJCutCuda::PairLJCutCuda(LAMMPS *lmp) : PairLJCut(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp b/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp index 029ce05151..1cc3881628 100644 --- a/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp +++ b/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp @@ -70,7 +70,7 @@ PairLJCutExperimentalCuda::PairLJCutExperimentalCuda(LAMMPS *lmp) : PairLJCut(lm { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_expand_cuda.cpp b/src/USER-CUDA/pair_lj_expand_cuda.cpp index a9f2a6561f..045fa6bce1 100644 --- a/src/USER-CUDA/pair_lj_expand_cuda.cpp +++ b/src/USER-CUDA/pair_lj_expand_cuda.cpp @@ -70,7 +70,7 @@ PairLJExpandCuda::PairLJExpandCuda(LAMMPS *lmp) : PairLJExpand(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp b/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp index e3ead377ca..caa93424c1 100644 --- a/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp +++ b/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp @@ -55,7 +55,7 @@ PairLJGromacsCoulGromacsCuda::PairLJGromacsCoulGromacsCuda(LAMMPS *lmp) : PairLJ { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_gromacs_cuda.cpp b/src/USER-CUDA/pair_lj_gromacs_cuda.cpp index 97bbbe16f4..931397b436 100644 --- a/src/USER-CUDA/pair_lj_gromacs_cuda.cpp +++ b/src/USER-CUDA/pair_lj_gromacs_cuda.cpp @@ -55,7 +55,7 @@ PairLJGromacsCuda::PairLJGromacsCuda(LAMMPS *lmp) : PairLJGromacs(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_lj_smooth_cuda.cpp b/src/USER-CUDA/pair_lj_smooth_cuda.cpp index c8aef2ec00..a9d67c1346 100644 --- a/src/USER-CUDA/pair_lj_smooth_cuda.cpp +++ b/src/USER-CUDA/pair_lj_smooth_cuda.cpp @@ -55,7 +55,7 @@ PairLJSmoothCuda::PairLJSmoothCuda(LAMMPS *lmp) : PairLJSmooth(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pair_morse_cuda.cpp b/src/USER-CUDA/pair_morse_cuda.cpp index b556c158d6..ed67c11854 100644 --- a/src/USER-CUDA/pair_morse_cuda.cpp +++ b/src/USER-CUDA/pair_morse_cuda.cpp @@ -70,7 +70,7 @@ PairMorseCuda::PairMorseCuda(LAMMPS *lmp) : PairMorse(lmp) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); allocated2 = false; cuda->shared_data.pair.cudable_force = 1; diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp index 16ef9ae49f..956c581c67 100644 --- a/src/USER-CUDA/pppm_cuda.cpp +++ b/src/USER-CUDA/pppm_cuda.cpp @@ -102,7 +102,7 @@ PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, (narg==2?1:nar { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); if ((narg > 3)||(narg<1)) error->all("Illegal kspace_style pppm/cuda command"); #ifndef FFT_CUFFT diff --git a/src/USER-CUDA/verlet_cuda.cpp b/src/USER-CUDA/verlet_cuda.cpp index 0183368407..8819f29384 100644 --- a/src/USER-CUDA/verlet_cuda.cpp +++ b/src/USER-CUDA/verlet_cuda.cpp @@ -62,7 +62,7 @@ using namespace LAMMPS_NS; VerletCuda::VerletCuda(LAMMPS *lmp, int narg, char **arg) : Verlet(lmp, narg, arg) { cuda = lmp->cuda; if(cuda == NULL) - error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Use no '-a' command line argument, or '-a cuda'."); + error->all("You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."); modify_cuda=(ModifyCuda*) modify; } diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index 33244f9343..13bdfa7f66 100755 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -165,8 +165,8 @@ void DumpCFG::write_header(bigint n) // calculate total # of data lines to be written on a writing proc - if (multiproc) nchosen = nmine; - else MPI_Reduce(&nmine,&nchosen,1,MPI_INT,MPI_SUM,0,world); + if (multiproc) nchosen = nme; + else MPI_Reduce(&nme,&nchosen,1,MPI_INT,MPI_SUM,0,world); // allocate memory needed for data rearrangement on writing proc(s) diff --git a/src/dump_custom.h b/src/dump_custom.h index 17c25106e0..b71a001733 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -38,7 +38,6 @@ class DumpCustom : public Dump { int *thresh_op; // threshhold operation for each nthresh double *thresh_value; // threshhold value for each nthresh - int nmine; // # of lines I am dumping int *vtype; // type of each vector (INT, DOUBLE) char **vformat; // format string for each vector element diff --git a/src/input.cpp b/src/input.cpp index 60ea2615d9..d8a3c8c2c6 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1259,9 +1259,6 @@ void Input::suffix() lmp->suffix = new char[n]; strcpy(lmp->suffix,arg[0]); lmp->suffix_enable = 1; - - if (!lmp->cuda && strcmp(lmp->suffix,"cuda") == 0) - error->all("Cannot use suffix cuda without USER-CUDA installed"); } } diff --git a/src/lammps.cpp b/src/lammps.cpp index 05f7670bf3..9033a7d59d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -284,8 +284,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) if (cudaflag == 0) { cuda = NULL; - if (suffix && strcmp(suffix,"cuda") == 0) - error->all("Cannot use -suffix cuda without USER-CUDA installed"); } else if (cudaflag == 1) { cuda = new Cuda(this); if (!cuda->cuda_exists) diff --git a/src/memory.h b/src/memory.h index 47abb49443..56c5676892 100644 --- a/src/memory.h +++ b/src/memory.h @@ -358,13 +358,13 @@ class Memory : protected Pointers { const char *name) { bigint nbytes = sizeof(TYPE) * n1*n2*n3*n4; - TYPE *data = (double *) smalloc(nbytes,name); + TYPE *data = (TYPE *) smalloc(nbytes,name); nbytes = sizeof(TYPE *) * n1*n2*n3; - TYPE **cube = (double **) smalloc(nbytes,name); + TYPE **cube = (TYPE **) smalloc(nbytes,name); nbytes = sizeof(TYPE **) * n1*n2; - TYPE ***plane = (double ***) smalloc(nbytes,name); + TYPE ***plane = (TYPE ***) smalloc(nbytes,name); nbytes = sizeof(TYPE ***) * n1; - array = (double ****) smalloc(nbytes,name); + array = (TYPE ****) smalloc(nbytes,name); int i,j,k; int n = 0; diff --git a/src/update.cpp b/src/update.cpp index d6f8758a47..403eb5141f 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -58,8 +58,13 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp) minimize_style = NULL; minimize = NULL; - str = (char *) "verlet"; - create_integrate(1,&str,lmp->suffix); + if (lmp->cuda) { + str = (char *) "verlet/cuda"; + create_integrate(1,&str,NULL); + } else { + str = (char *) "verlet"; + create_integrate(1,&str,NULL); + } str = (char *) "cg"; create_minimize(1,&str); @@ -82,6 +87,16 @@ Update::~Update() void Update::init() { + // if USER-CUDA mode is enabled: + // integrate/minimize style must be CUDA variant + + if (whichflag == 1 && lmp->cuda) + if (strstr(integrate_style,"cuda") == NULL) + error->all("USER-CUDA mode requires CUDA variant of run style"); + if (whichflag == 2 && lmp->cuda) + if (strstr(minimize_style,"cuda") == NULL) + error->all("USER-CUDA mode requires CUDA variant of min style"); + // init the appropriate integrate and/or minimize class // if neither (e.g. from write_restart) then just return