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modify line for spin_cubic, spin_none. edit docs a bit.

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This commit is contained in:
alxvov
2019-07-24 23:21:07 +00:00
parent f1c3b9d0bf
commit f9ed12be4f
11 changed files with 89 additions and 88 deletions
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12
doc/src/min_modify.txt
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@ -84,12 +84,12 @@ The choice of a line search algorithm for the {spin_oso_cg} and
{spin_oso_lbfgs} styles can be specified via the {line} keyword.
The {spin_cubic} and {spin_none} only make sense when one of those
two minimization styles is declared.
The {spin_cubic} keyword activates the line search procedure when
the {spin_oso_cg} algorithm is used.
The {spin_none} keyword deactivates the line search procedure when
the {spin_oso_lbfgs} algorithm is used.
The {spin_cubic} performs the line search based on a cubic interpolation
of the energy along the search direction. The {spin_none} keyword
deactivates the line search procedure.
The {spin_none} is a default value for {line} keyword apart from the case when
single-replica calculations are performed with {spin_oso_lbfgs} that
uses {spin_cubic} line search.
[Restrictions:] The line search procedure of styles
{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic

17
doc/src/min_spin.txt
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@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
[Examples:]
min_style spin_oso_lbfgs
min_modify discrete_factor 10.0 line spin_none :pre
min_modify line spin_none discrete_factor 10.0 :pre
[Description:]
@ -55,12 +55,21 @@ Style {spin_oso_cg} defines an orthogonal spin optimization
(OSO) combined to a conjugate gradient (CG) algorithm.
The "min_modify"_min_modify.html command can be used to
couple the {spin_oso_cg} to a line search procedure, and to modify the
discretization factor {discrete_factor}.
discretization factor {discrete_factor}.
By defualt, the style {spin_oso_cg} does not employ line search procedure and
and uses the adaptive time-step technique in the same way as style {spin}.
Style {spin_oso_lbfgs} defines an orthogonal spin optimization
(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
(LBFGS) algorithm.
By default, style {spin_oso_lbfgs} uses a line search procedure.
(L-BFGS) algorithm.
By default, style {spin_oso_lbfgs} uses a line search procedure
based on cubic interpolation for
a single-replica calculation, and it does not use line search procedure
for a multireplica calculation (such as in case of GNEB calculation).
If the line search procedure is not used then the discrete factor defines
the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
The default value for Kappa is 10.
The "min_modify"_min_modify.html command can be used to
deactivate the line search procedure, and to modify the
discretization factor {discrete_factor}.

8
doc/src/minimize.txt
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@ -106,10 +106,10 @@ the number of total force evaluations exceeds {maxeval} :ul
NOTE: the "minimization style"_min_style.html {spin},
{spin_oso_cg}, and {spin_oso_lbfgs} replace
the force tolerance {ftol} by a torque tolerance.
The minimization procedure stops if the 2-norm (length) of the
global torque vector (defined as the cross product between the
spins and their precession vectors omega) is less than {ftol},
or if any of the other criteria are met.
The minimization procedure stops if the 2-norm (length) of the torque vector on atom
(defined as the cross product between the
atomic spin and its precession vectors omega) is less than {ftol},
or if any of the other criteria are met. Torque have the same units as the energy.
NOTE: You can also use the "fix halt"_fix_halt.html command to specify
a general criterion for exiting a minimization, that is a calculation

6
doc/src/neb_spin.txt
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@ -59,7 +59,7 @@ performance speed-up you would see with one or more physical
processors per replica. See the "Howto replica"_Howto_replica.html
doc page for further discussion.
NOTE: As explained below, a GNEB calculation performs a damped dynamics
NOTE: As explained below, a GNEB calculation performs a
minimization across all the replicas. One of the "spin"_min_spin.html
style minimizers has to be defined in your input script.
@ -170,8 +170,8 @@ command is issued.
:line
A NEB calculation proceeds in two stages, each of which is a
minimization procedure, performed via damped dynamics. To enable
this, you must first define a damped spin dynamics
minimization procedure. To enable
this, you must first define a
"min_style"_min_style.html, using either the {spin},
{spin_oso_cg}, or {spin_oso_lbfgs} style (see
"min_spin"_min_spin.html for more information).

8
examples/SPIN/spinmin/in.spinmin_cg.bfo
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@ -42,13 +42,13 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 50
thermo 100
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/oso_cg
min_modify discrete_factor 10.0 line spin_cubic
minimize 1.0e-10 1.0e-10 10000 1000
min_style spin_oso_cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-7 1000 1000

6
examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
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@ -49,6 +49,6 @@ thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/oso_lbfgs
min_modify discrete_factor 10.0 line spin_none
minimize 1.0e-15 1.0e-10 10000 1000
min_style spin_oso_lbfgs
min_modify line spin_cubic discrete_factor 10.0
minimize 1.0e-15 1.0e-7 10000 1000

2
src/MAKE/Makefile.serial
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@ -7,7 +7,7 @@ SHELL = /bin/sh
# specify flags and libraries needed for your compiler
CC = g++
CCFLAGS = -g -O3
CCFLAGS = -g -O3 -Wall
SHFLAGS = -fPIC
DEPFLAGS = -M

64
src/SPIN/min_spin_oso_cg.cpp
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@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_cg[] =
/* ---------------------------------------------------------------------- */
MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), sp_copy(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
nlocal_max = 0;
@ -99,6 +99,13 @@ void MinSpinOSO_CG::init()
Min::init();
if (linestyle == 3 && nreplica == 1){
use_line_search = 1;
}
else{
use_line_search = 0;
}
dts = dt = update->dt;
last_negative = update->ntimestep;
@ -132,13 +139,6 @@ void MinSpinOSO_CG::setup_style()
int MinSpinOSO_CG::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"line_search") == 0) {
if (narg < 2) error->all(FLERR,"Illegal min_modify command");
use_line_search = force->numeric(FLERR,arg[1]);
if (nreplica > 1 && use_line_search)
error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
return 2;
}
if (strcmp(arg[0],"discrete_factor") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
discrete_factor = force->numeric(FLERR,arg[1]);
@ -181,7 +181,6 @@ int MinSpinOSO_CG::iterate(int maxiter)
double der_e_cur_tmp = 0.0;
if (nlocal_max < nlocal) {
nlocal_max = nlocal;
local_iter = 0;
nlocal_max = nlocal;
memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
@ -205,8 +204,9 @@ int MinSpinOSO_CG::iterate(int maxiter)
if (use_line_search) {
// here we need to do line search
if (local_iter == 0)
if (local_iter == 0){
calc_gradient();
}
calc_search_direction();
der_e_cur = 0.0;
@ -219,7 +219,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
}
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < 3; j++)
sp_copy[i][j] = sp[i][j];
sp_copy[i][j] = sp[i][j];
eprevious = ecurrent;
der_e_pr = der_e_cur;
@ -228,24 +228,15 @@ int MinSpinOSO_CG::iterate(int maxiter)
else{
// here we don't do line search
// but use cutoff rotation angle
// if gneb calc., nreplica > 1
// then calculate gradients and advance spins
// of intermediate replicas only
if (nreplica > 1) {
if(ireplica != 0 && ireplica != nreplica-1)
calc_gradient();
calc_search_direction();
advance_spins();
} else{
calc_gradient();
calc_search_direction();
advance_spins();
}
neval++;
eprevious = ecurrent;
ecurrent = energy_force(0);
neval++;
}
// energy tolerance criterion
@ -336,10 +327,18 @@ void MinSpinOSO_CG::calc_search_direction()
double g2_global = 0.0;
double g2old_global = 0.0;
double factor = 1.0;
// for multiple replica do not move end points
if (nreplica > 1)
if (ireplica == 0 || ireplica == nreplica - 1)
factor = 0.0;
if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction
for (int i = 0; i < 3 * nlocal; i++) {
p_s[i] = -g_cur[i];
g_old[i] = g_cur[i];
p_s[i] = -g_cur[i] * factor;
g_old[i] = g_cur[i] * factor;
}
} else { // conjugate direction
for (int i = 0; i < 3 * nlocal; i++) {
@ -354,9 +353,9 @@ void MinSpinOSO_CG::calc_search_direction()
MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
// Sum over all replicas. Good for GNEB.
if (update->multireplica == 1) {
g2 = g2_global;
g2old = g2old_global;
if (nreplica > 1) {
g2 = g2_global * factor;
g2old = g2old_global * factor;
MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
@ -364,8 +363,8 @@ void MinSpinOSO_CG::calc_search_direction()
else beta = g2_global / g2old_global;
// calculate conjugate direction
for (int i = 0; i < 3 * nlocal; i++) {
p_s[i] = (beta * p_s[i] - g_cur[i]);
g_old[i] = g_cur[i];
p_s[i] = (beta * p_s[i] - g_cur[i]) * factor;
g_old[i] = g_cur[i] * factor;
}
}
@ -380,8 +379,6 @@ void MinSpinOSO_CG::advance_spins()
{
int nlocal = atom->nlocal;
double **sp = atom->sp;
double **fm = atom->fm;
double tdampx, tdampy, tdampz;
double rot_mat[9]; // exponential of matrix made of search direction
double s_new[3];
@ -477,7 +474,7 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
A = cos(theta);
B = sin(theta);
D = 1 - A;
D = 1.0 - A;
x = upp_tr[0]/theta;
y = upp_tr[1]/theta;
z = upp_tr[2]/theta;
@ -529,7 +526,7 @@ void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
double rot_mat[9]; // exponential of matrix made of search direction
double s_new[3];
double **sp = atom->sp;
double der_e_cur_tmp = 0.0;;
double der_e_cur_tmp = 0.0;
for (int i = 0; i < nlocal; i++) {
@ -629,7 +626,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double
double delta = 0.1;
double sigma = 0.9;
if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
return 1;
else
return 0;

4
src/SPIN/min_spin_oso_cg.h
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@ -13,7 +13,7 @@
#ifdef MINIMIZE_CLASS
MinimizeStyle(spin/oso_cg, MinSpinOSO_CG)
MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
#else
@ -39,8 +39,8 @@ class MinSpinOSO_CG: public Min {
int ireplica,nreplica; // for neb
double *spvec; // variables for atomic dof, as 1d vector
double *fmvec; // variables for atomic dof, as 1d vector
double *g_cur; // current gradient vector
double *g_old; // gradient vector at previous step
double *g_cur; // current gradient vector
double *p_s; // search direction vector
double **sp_copy; // copy of the spins
int local_iter; // for neb

48
src/SPIN/min_spin_oso_lbfgs.cpp
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@ -107,6 +107,13 @@ void MinSpinOSO_LBFGS::init()
Min::init();
if (linestyle != 4 && nreplica == 1){
use_line_search = 1;
}
else{
use_line_search = 0;
}
last_negative = update->ntimestep;
// allocate tables
@ -143,14 +150,6 @@ void MinSpinOSO_LBFGS::setup_style()
int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"line_search") == 0) {
if (narg < 2) error->all(FLERR,"Illegal min_modify command");
use_line_search = force->numeric(FLERR,arg[1]);
if (nreplica > 1 && use_line_search)
error->all(FLERR,"Illegal min_modify command, cannot use NEB and line search together");
return 2;
}
if (strcmp(arg[0],"discrete_factor") == 0) {
if (narg < 2) error->all(FLERR,"Illegal min_modify command");
double discrete_factor;
@ -221,8 +220,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
if (use_line_search) {
// here we need to do line search
if (local_iter == 0)
if (local_iter == 0){
eprevious = ecurrent;
ecurrent = energy_force(0);
calc_gradient();
}
calc_search_direction();
der_e_cur = 0.0;
@ -248,19 +250,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
// if gneb calc., nreplica > 1
// then calculate gradients and advance spins
// of intermediate replicas only
if (nreplica > 1) {
if(ireplica != 0 && ireplica != nreplica-1)
calc_gradient();
calc_search_direction();
advance_spins();
} else{
calc_gradient();
calc_search_direction();
advance_spins();
}
eprevious = ecurrent;
ecurrent = energy_force(0);
calc_gradient();
calc_search_direction();
advance_spins();
neval++;
}
@ -398,7 +392,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
}
MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
if (update->multireplica == 1) {
if (nreplica > 1) {
dyds_global *= factor;
dyds = dyds_global;
MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@ -437,7 +431,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
sq += ds[c_ind][i] * q[i];
}
MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
if (update->multireplica == 1) {
if (nreplica > 1) {
sq_global *= factor;
sq = sq_global;
MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@ -460,7 +454,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
yy += dy[m_index][i] * dy[m_index][i];
}
MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
if (update->multireplica == 1) {
if (nreplica > 1) {
yy_global *= factor;
yy = yy_global;
MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@ -493,7 +487,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
}
MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
if (update->multireplica == 1) {
if (nreplica > 1) {
yr_global *= factor;
yr = yr_global;
MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@ -668,7 +662,7 @@ void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der)
double rot_mat[9]; // exponential of matrix made of search direction
double s_new[3];
double **sp = atom->sp;
double der_e_cur_tmp = 0.0;;
double der_e_cur_tmp = 0.0;
for (int i = 0; i < nlocal; i++) {
@ -784,12 +778,12 @@ double MinSpinOSO_LBFGS::maximum_rotation(double *p)
for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
if (update->multireplica == 1) {
if (nreplica > 1) {
norm2 = norm2_global;
MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
if (update->multireplica == 1) {
if (nreplica > 1) {
nlocal = ntotal;
MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
}

2
src/SPIN/min_spin_oso_lbfgs.h
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@ -13,7 +13,7 @@
#ifdef MINIMIZE_CLASS
MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS)
MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS)
#else