git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
134
src/respa.cpp
134
src/respa.cpp
@ -5,7 +5,7 @@
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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@ -112,13 +112,13 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
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// cannot specify both pair and inner/middle/outer
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if (level_pair >= 0 &&
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if (level_pair >= 0 &&
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(level_inner >= 0 || level_middle >= 0 || level_outer >= 0))
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error->all(FLERR,"Cannot set both respa pair and inner/middle/outer");
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// if either inner and outer is specified, then both must be
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if ((level_inner >= 0 && level_outer == -1) ||
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if ((level_inner >= 0 && level_outer == -1) ||
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(level_outer >= 0 && level_inner == -1))
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error->all(FLERR,"Must set both respa inner and outer");
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@ -148,39 +148,39 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
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if (screen) {
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fprintf(screen,"Respa levels:\n");
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for (int i = 0; i < nlevels; i++) {
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fprintf(screen," %d =",i);
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if (level_bond == i) fprintf(screen," bond");
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if (level_angle == i) fprintf(screen," angle");
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if (level_dihedral == i) fprintf(screen," dihedral");
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if (level_improper == i) fprintf(screen," improper");
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if (level_pair == i) fprintf(screen," pair");
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if (level_inner == i) fprintf(screen," pair-inner");
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if (level_middle == i) fprintf(screen," pair-middle");
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if (level_outer == i) fprintf(screen," pair-outer");
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if (level_kspace == i) fprintf(screen," kspace");
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fprintf(screen,"\n");
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fprintf(screen," %d =",i);
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if (level_bond == i) fprintf(screen," bond");
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if (level_angle == i) fprintf(screen," angle");
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if (level_dihedral == i) fprintf(screen," dihedral");
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if (level_improper == i) fprintf(screen," improper");
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if (level_pair == i) fprintf(screen," pair");
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if (level_inner == i) fprintf(screen," pair-inner");
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if (level_middle == i) fprintf(screen," pair-middle");
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if (level_outer == i) fprintf(screen," pair-outer");
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if (level_kspace == i) fprintf(screen," kspace");
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fprintf(screen,"\n");
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}
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}
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if (logfile) {
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fprintf(logfile,"Respa levels:\n");
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for (int i = 0; i < nlevels; i++) {
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fprintf(logfile," %d =",i);
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if (level_bond == i) fprintf(logfile," bond");
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if (level_angle == i) fprintf(logfile," angle");
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if (level_dihedral == i) fprintf(logfile," dihedral");
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if (level_improper == i) fprintf(logfile," improper");
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if (level_pair == i) fprintf(logfile," pair");
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if (level_inner == i) fprintf(logfile," pair-inner");
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if (level_middle == i) fprintf(logfile," pair-middle");
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if (level_outer == i) fprintf(logfile," pair-outer");
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if (level_kspace == i) fprintf(logfile," kspace");
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fprintf(logfile,"\n");
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fprintf(logfile," %d =",i);
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if (level_bond == i) fprintf(logfile," bond");
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if (level_angle == i) fprintf(logfile," angle");
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if (level_dihedral == i) fprintf(logfile," dihedral");
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if (level_improper == i) fprintf(logfile," improper");
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if (level_pair == i) fprintf(logfile," pair");
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if (level_inner == i) fprintf(logfile," pair-inner");
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if (level_middle == i) fprintf(logfile," pair-middle");
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if (level_outer == i) fprintf(logfile," pair-outer");
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if (level_kspace == i) fprintf(logfile," kspace");
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fprintf(logfile,"\n");
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}
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}
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}
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// check that levels are in correct order
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if (level_angle < level_bond || level_dihedral < level_angle ||
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level_improper < level_dihedral)
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error->all(FLERR,"Invalid order of forces within respa levels");
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@ -190,12 +190,12 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
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}
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if (level_pair == -1 && level_middle == -1) {
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if (level_inner < level_improper || level_outer < level_inner ||
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level_kspace != level_outer)
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level_kspace != level_outer)
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error->all(FLERR,"Invalid order of forces within respa levels");
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}
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if (level_pair == -1 && level_middle >= 0) {
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if (level_inner < level_improper || level_middle < level_inner ||
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level_outer < level_inner || level_kspace != level_outer)
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level_outer < level_inner || level_kspace != level_outer)
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error->all(FLERR,"Invalid order of forces within respa levels");
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}
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@ -204,9 +204,9 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
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int flag = 0;
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for (int i = 0; i < nlevels; i++)
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if (level_bond != i && level_angle != i && level_dihedral != i &&
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level_improper != i && level_pair != i && level_inner != i &&
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level_middle != i && level_outer != i && level_kspace != i) flag = 1;
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if (flag && comm->me == 0)
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level_improper != i && level_pair != i && level_inner != i &&
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level_middle != i && level_outer != i && level_kspace != i) flag = 1;
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if (flag && comm->me == 0)
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error->warning(FLERR,"One or more respa levels compute no forces");
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// check cutoff consistency if inner/middle/outer are enabled
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@ -294,7 +294,7 @@ void Respa::init()
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// step[] = timestep for each level
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step[nlevels-1] = update->dt;
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for (int ilevel = nlevels-2; ilevel >= 0; ilevel--)
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for (int ilevel = nlevels-2; ilevel >= 0; ilevel--)
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step[ilevel] = step[ilevel+1]/loop[ilevel];
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// set newton flag for each level
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@ -302,14 +302,14 @@ void Respa::init()
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for (int ilevel = 0; ilevel < nlevels; ilevel++) {
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newton[ilevel] = 0;
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if (force->newton_bond) {
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if (level_bond == ilevel || level_angle == ilevel ||
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level_dihedral == ilevel || level_improper == ilevel)
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newton[ilevel] = 1;
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if (level_bond == ilevel || level_angle == ilevel ||
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level_dihedral == ilevel || level_improper == ilevel)
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newton[ilevel] = 1;
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}
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if (force->newton_pair) {
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if (level_pair == ilevel || level_inner == ilevel ||
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level_middle == ilevel || level_outer == ilevel)
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newton[ilevel] = 1;
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if (level_pair == ilevel || level_inner == ilevel ||
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level_middle == ilevel || level_outer == ilevel)
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newton[ilevel] = 1;
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}
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}
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@ -355,11 +355,11 @@ void Respa::setup()
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modify->setup_pre_force_respa(vflag,ilevel);
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if (level_bond == ilevel && force->bond)
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force->bond->compute(eflag,vflag);
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if (level_angle == ilevel && force->angle)
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if (level_angle == ilevel && force->angle)
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force->angle->compute(eflag,vflag);
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if (level_dihedral == ilevel && force->dihedral)
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if (level_dihedral == ilevel && force->dihedral)
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force->dihedral->compute(eflag,vflag);
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if (level_improper == ilevel && force->improper)
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if (level_improper == ilevel && force->improper)
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force->improper->compute(eflag,vflag);
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if (level_pair == ilevel && pair_compute_flag)
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force->pair->compute(eflag,vflag);
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@ -376,7 +376,7 @@ void Respa::setup()
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if (newton[ilevel]) comm->reverse_comm();
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copy_f_flevel(ilevel);
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}
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modify->setup(vflag);
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sum_flevel_f();
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output->setup(1);
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@ -419,11 +419,11 @@ void Respa::setup_minimal(int flag)
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modify->setup_pre_force_respa(vflag,ilevel);
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if (level_bond == ilevel && force->bond)
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force->bond->compute(eflag,vflag);
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if (level_angle == ilevel && force->angle)
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if (level_angle == ilevel && force->angle)
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force->angle->compute(eflag,vflag);
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if (level_dihedral == ilevel && force->dihedral)
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if (level_dihedral == ilevel && force->dihedral)
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force->dihedral->compute(eflag,vflag);
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if (level_improper == ilevel && force->improper)
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if (level_improper == ilevel && force->improper)
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force->improper->compute(eflag,vflag);
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if (level_pair == ilevel && pair_compute_flag)
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force->pair->compute(eflag,vflag);
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@ -440,7 +440,7 @@ void Respa::setup_minimal(int flag)
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if (newton[ilevel]) comm->reverse_comm();
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copy_f_flevel(ilevel);
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}
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modify->setup(vflag);
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sum_flevel_f();
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update->setupflag = 0;
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@ -487,7 +487,7 @@ void Respa::cleanup()
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void Respa::reset_dt()
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{
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step[nlevels-1] = update->dt;
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for (int ilevel = nlevels-2; ilevel >= 0; ilevel--)
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for (int ilevel = nlevels-2; ilevel >= 0; ilevel--)
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step[ilevel] = step[ilevel+1]/loop[ilevel];
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}
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@ -512,24 +512,24 @@ void Respa::recurse(int ilevel)
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if (ilevel == nlevels-1) {
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int nflag = neighbor->decide();
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if (nflag) {
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if (modify->n_pre_exchange) modify->pre_exchange();
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if (triclinic) domain->x2lamda(atom->nlocal);
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domain->pbc();
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if (domain->box_change) {
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domain->reset_box();
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comm->setup();
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if (neighbor->style) neighbor->setup_bins();
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}
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timer->stamp();
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comm->exchange();
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if (atom->sortfreq > 0 &&
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update->ntimestep >= atom->nextsort) atom->sort();
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comm->borders();
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if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
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timer->stamp(TIME_COMM);
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if (modify->n_pre_neighbor) modify->pre_neighbor();
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neighbor->build();
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timer->stamp(TIME_NEIGHBOR);
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if (modify->n_pre_exchange) modify->pre_exchange();
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if (triclinic) domain->x2lamda(atom->nlocal);
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domain->pbc();
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if (domain->box_change) {
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domain->reset_box();
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comm->setup();
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if (neighbor->style) neighbor->setup_bins();
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}
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timer->stamp();
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comm->exchange();
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if (atom->sortfreq > 0 &&
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update->ntimestep >= atom->nextsort) atom->sort();
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comm->borders();
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if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
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timer->stamp(TIME_COMM);
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if (modify->n_pre_neighbor) modify->pre_neighbor();
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neighbor->build();
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timer->stamp(TIME_NEIGHBOR);
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}
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} else if (ilevel == 0) {
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@ -584,7 +584,7 @@ void Respa::recurse(int ilevel)
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comm->reverse_comm();
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timer->stamp(TIME_COMM);
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}
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if (modify->n_post_force_respa)
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modify->post_force_respa(vflag,ilevel,iloop);
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modify->final_integrate_respa(ilevel,iloop);
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@ -636,7 +636,7 @@ void Respa::force_clear(int newtonflag)
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double *de = atom->de;
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for (i = 0; i < nall; i++) de[i] = 0.0;
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}
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if (rho_flag) {
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double *drho = atom->drho;
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for (i = 0; i < nall; i++) drho[i] = 0.0;
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