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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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5
src/USER-CUDA/fix_shake_cuda.cpp
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@ -34,8 +34,10 @@
#include "error.h"
#include "cuda.h"
#include "cuda_modify_flags.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define BIG 1.0e20
#define MASSDELTA 0.1
@ -53,7 +55,6 @@ FixShakeCuda::FixShakeCuda(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
neighbor_step=true;
PI = 4.0*atan(1.0);
virial_flag = 1;
create_attribute = 1;
@ -2183,7 +2184,7 @@ void FixShakeCuda::stats()
r3 = sqrt(delx*delx + dely*dely + delz*delz);
angle = acos((r1*r1 + r2*r2 - r3*r3) / (2.0*r1*r2));
angle *= 180.0/PI;
angle *= 180.0/MY_PI;
m = shake_type[i][2];
a_count[m]++;
a_ave[m] += angle;