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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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12
lib/gpu/lal_charmm_long.h
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@ -9,7 +9,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : brownw@ornl.gov
***************************************************************************/
@ -30,7 +30,7 @@ class CHARMMLong : public BaseCharge<numtyp, acctyp> {
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
*
*
* Returns:
* - 0 if successfull
* - -1 if fix gpu not found
@ -40,12 +40,12 @@ class CHARMMLong : public BaseCharge<numtyp, acctyp> {
int init(const int ntypes, double host_cut_bothsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen, double host_cut_ljsq,
const double host_cut_coulsq, double *host_special_coul,
const double qqrd2e, const double g_ewald,
const double cut_lj_innersq, const double denom_lj,
const double cut_lj_innersq, const double denom_lj,
double **epsilon, double **sigma, const bool mix_arithmetic);
/// Clear all host and device data
@ -70,7 +70,7 @@ class CHARMMLong : public BaseCharge<numtyp, acctyp> {
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
/// Number of atom types
int _lj_types;
numtyp _qqrd2e, _g_ewald, _denom_lj;