git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6305 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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;
 

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);
       }

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
 

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:

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:

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;

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;

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;

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;

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;

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

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");
 

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");
 

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;

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..");
 }
 
 /* ---------------------------------------------------------------------- */

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");
 

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");
 

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");
 }

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");
 

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");
 

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");
 

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");

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");

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");
 

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);

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");
 

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");
 

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");
 

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;
 }

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;

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..");
 }
 
 /* ---------------------------------------------------------------------- */

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;

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;

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;

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;

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;

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;

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;

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;

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;
 }

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;

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;
 }

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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;

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

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;
 }

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)
 

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
 

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");
   }
 }
 

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)

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;

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