ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
Download Patch File Download Diff File Expand all files Collapse all files

22
src/USER-CUDA/fix_shake_cuda.h
View File

@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -63,11 +63,11 @@ class FixShakeCuda : public Fix {
int *type_flag; // constrain bonds to these types
double *mass_list; // constrain bonds to these masses
int nmass; // # of masses in mass_list
bool neighbor_step; // was neighboring done in this step -> need to run the Cuda_FixShake_Init
bool neighbor_step; // was neighboring done in this step -> need to run the Cuda_FixShake_Init
double *bond_distance,*angle_distance; // constraint distances
cCudaData<double , X_FLOAT , xx >* cu_bond_distance;
cCudaData<double , X_FLOAT , xx >* cu_angle_distance;
cCudaData<double , X_FLOAT , xx >* cu_bond_distance;
cCudaData<double , X_FLOAT , xx >* cu_angle_distance;
int ifix_respa; // rRESPA fix needed by SHAKE
int nlevels_respa; // copies of needed rRESPA variables
@ -85,17 +85,17 @@ class FixShakeCuda : public Fix {
int **shake_atom; // global IDs of atoms in cluster
// central atom is 1st
// lowest global ID is 1st for size 2
int **shake_type; // bondtype of each bond in cluster
// for angle cluster, 3rd value
// is angletype
double **xshake; // unconstrained atom coords
cCudaData<int , int , xx >* cu_shake_flag;
cCudaData<int , int , yx >* cu_shake_atom;
cCudaData<int , int , yx >* cu_shake_type;
cCudaData<double , X_FLOAT , xy >* cu_xshake;
cCudaData<int , int , xx >* cu_list;
cCudaData<double , ENERGY_FLOAT , xx >* cu_virial;
cCudaData<int , int , xx >* cu_shake_flag;
cCudaData<int , int , yx >* cu_shake_atom;
cCudaData<int , int , yx >* cu_shake_type;
cCudaData<double , X_FLOAT , xy >* cu_xshake;
cCudaData<int , int , xx >* cu_list;
cCudaData<double , ENERGY_FLOAT , xx >* cu_virial;
int* countoccur;
int vflag; // virial flag