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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11584 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-04 16:45:44 +00:00
parent d3ad808702
commit f1e2227ed1
7 changed files with 18977 additions and 18976 deletions
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2
src/KSPACE/ewald.cpp
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@ -143,7 +143,7 @@ void Ewald::init()
// setup K-space resolution
q2 = qsqsum * force->qqrd2e / force->dielectric;
q2 = qsqsum * force->qqrd2e;
bigint natoms = atom->natoms;
triclinic = domain->triclinic;

7
src/KSPACE/ewald_disp.cpp
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@ -189,8 +189,8 @@ void EwaldDisp::init()
// setup K-space resolution
q2 = qsqsum * force->qqrd2e / force->dielectric;
M2 *= mumurd2e / force->dielectric;
q2 = qsqsum * force->qqrd2e;
M2 *= mumurd2e;
b2 = bsbsum; //Are these units right?
bigint natoms = atom->natoms;
@ -862,7 +862,8 @@ void EwaldDisp::compute_force()
void EwaldDisp::compute_surface()
{
// assume conducting metal (tinfoil) boundary conditions, so this function is
// not called because dielectric --> infinity, which makes all the terms here zero.
// not called because dielectric at the boundary --> infinity, which makes all
// the terms here zero.
if (!function[3]) return;
if (!atom->mu) return;

2
src/KSPACE/msm.cpp
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@ -191,7 +191,7 @@ void MSM::init()
qsum = tmp;
MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsqsum = tmp;
q2 = qsqsum * force->qqrd2e / force->dielectric;
q2 = qsqsum * force->qqrd2e;
if (qsqsum == 0.0)
error->all(FLERR,"Cannot use kspace solver on system with no charge");

2
src/KSPACE/pppm.cpp
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@ -261,7 +261,7 @@ void PPPM::init()
qsum = tmp;
MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsqsum = tmp;
q2 = qsqsum * force->qqrd2e / force->dielectric;
q2 = qsqsum * force->qqrd2e;
if (qsqsum == 0.0)
error->all(FLERR,"Cannot use kspace solver on system with no charge");

6
src/KSPACE/pppm_disp.cpp
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@ -2535,7 +2535,7 @@ void PPPMDisp::deallocate_peratom()
void PPPMDisp::set_grid()
{
double q2 = qsqsum * force->qqrd2e / force->dielectric;
double q2 = qsqsum * force->qqrd2e;
// use xprd,yprd,zprd even if triclinic so grid size is the same
// adjust z dimension for 2d slab PPPM
@ -2835,7 +2835,7 @@ void PPPMDisp::adjust_gewald()
double PPPMDisp::f()
{
double df_rspace, df_kspace;
double q2 = qsqsum * force->qqrd2e / force->dielectric;
double q2 = qsqsum * force->qqrd2e;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
@ -2878,7 +2878,7 @@ double PPPMDisp::derivf()
double PPPMDisp::final_accuracy()
{
double df_rspace, df_kspace;
double q2 = qsqsum * force->qqrd2e / force->dielectric;
double q2 = qsqsum * force->qqrd2e;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;

2
src/KSPACE/pppm_old.cpp
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@ -971,7 +971,7 @@ void PPPMOld::set_grid()
acons[7][5] = 1755948832039.0 / 36229939200000.0;
acons[7][6] = 4887769399.0 / 37838389248.0;
double q2 = qsqsum * force->qqrd2e / force->dielectric;
double q2 = qsqsum * force->qqrd2e;
// use xprd,yprd,zprd even if triclinic so grid size is the same
// adjust z dimension for 2d slab PPPM

2
src/USER-CUDA/pppm_cuda.cpp
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@ -1095,7 +1095,7 @@ void PPPMCuda::set_grid()
acons[7][5] = 1755948832039.0 / 36229939200000.0;
acons[7][6] = 4887769399.0 / 37838389248.0;
double q2 = qsqsum * force->qqrd2e/ force->dielectric;
double q2 = qsqsum * force->qqrd2e;
bigint natoms = atom->natoms;
// use xprd,yprd,zprd even if triclinic so grid size is the same