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Commit2 JT 040119 

- improved verbose output
- work on examples
This commit is contained in:
julient31 2019-04-01 17:52:59 -06:00
parent 677974573a
commit 0b8332cedf
11 changed files with 1415 additions and 22 deletions
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4
examples/SPIN/gneb/README
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@ -1,5 +1,5 @@
Run this example as:
Run those examples as:
mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
mpirun -np 4 lmp_mpi -in in.gneb.iron -partition 4x1
You should be able to use any number of replicas >= 3.

7
examples/SPIN/gneb/interpolate/README Normal file
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@ -0,0 +1,7 @@
Interpolate.x tries to perform a cubic polynomial interpolation
of the MEP found
Compile the program with:
gcc interpolate.c -o interpolate.x -lm -lgsl

109
examples/SPIN/gneb/interpolate/interpolate.c Normal file
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@ -0,0 +1,109 @@
/* ------------------------------------------------------------------------
Provide some explanation here
------------------------------------------------------------------------- */
/* ------------------------------------------------------------------------
This program is a courtesy of Aleksei Ivanov (Univ. of Iceland)
Contributing authors: Aleksei Ivanov (Univ. of Iceland),
Julien Tranchida (SNL)
------------------------------------------------------------------------- */
#include <stdio.h>
#include <math.h>
#include <time.h>
#include <string.h>
#include <stdlib.h>
// calculate cubic coefficients
void count_coefficient(double *V, double *F, double *R, double *a, double *b,
double *c,double *d,int M){
/* R = square of distance between images*/
/* V = energy of images */
/* F = projection of real real forces along the path? */
int i;
for(i = 0; i < M ; i++) {
a[i] = ( -2.0*(V[i+1]-V[i])/R[i] - F[i] - F[i+1] ) / (R[i]*R[i]);
//a[i] = ( -2.0*(V[i+1]-V[i])/sqrt(R[i]) - F[i] - F[i+1] ) / R[i];
b[i] = ( 3.0*(V[i+1]-V[i]) + (2.0*F[i]+F[i+1])*R[i] ) / (R[i]*R[i]);
//b[i] = ( 3.0*(V[i+1]-V[i]) + (2.0*F[i]+F[i+1])*sqrt(R[i]) ) / R[i];
c[i] = -F[i];
d[i] = V[i];
}
}
// cubic spline
double spline(double a,double b,double c,double d,double x) {
return (a*x*x*x + b*x*x + c*x + d);
}
int main() {
int M=0; // M+1 = number of images
double *fmdottan; // projection of real forces on tangent path
double *coords; // initial value of reaction coords
double *V; // energy of images
double *dist; // square of the distance between images
double *a, *b, *c, *d ; // coefficients of cubic functions
double x; // reaction coordinate
double A,B; // additional variables for rnd
double length = 0.0;
int i,j;
FILE *data;
printf("Enter M = number of images - 1 \n");
scanf("%d",&M);
// allocating and initializing tables
a = calloc(M,sizeof(double)); // cubic coefficients
b = calloc(M,sizeof(double));
c = calloc(M,sizeof(double));
d = calloc(M,sizeof(double));
V = calloc((M+1),sizeof(double)); // energies
coords = calloc((M+1),sizeof(double)); // reaction coordinates
fmdottan = calloc((M+1),sizeof(double)); // fm dot tangent
dist = calloc(M+1,sizeof(double)); // distance between images
// reading input file
if((data=fopen("reac_coords_iron_verbose.dat","r")) == NULL) {
//if((data=fopen("neb_init.dat","r")) == NULL) {
printf("Incorrect input file name.");
return 0;
}
for(j=0; j < M+1; j++) {
fscanf(data,"%lf\t%lf\t%lf\t%lf\n",&coords[j],&V[j],&fmdottan[j],&dist[j]);
length += dist[j];
printf("%lf %lf %lf %lf\n",coords[j],V[j],fmdottan[j],dist[j]);
}
if( (fclose(data)) == 0) {
printf("Data stored, input file closed.\n ");
}
// calculate value of coefficients
count_coefficient(V,fmdottan,dist,a,b,c,d,M);
// plot result of the interpolation
if( ( data=fopen("interpolation_result.dat","w") )== NULL) {
printf("Interpolation file could not be open.");
return 0;
}
A = B = 0.0;
for(i = 0; i < M ; i++) {
B += dist[i];
printf("%13le\n",B);
for(j = 0; j <= 1000; j++) {
x = dist[i]*1.0e-3*j;
fprintf(data,"%13lf\t%13le\n",(x+A)/length,spline(a[i],b[i],c[i],d[i],x));
}
A += dist[i];
}
return 0;
}

8
examples/SPIN/gneb/interpolate/reac_coords_iron_verbose.dat Normal file
View File

@ -0,0 +1,8 @@
0.0000000 -3.915271 3.4995081e-17 2.4573077
0.14285714 -3.9148148 -0.00059075739 2.4573077
0.28571429 -3.9136926 -0.00072315767 2.4573077
0.42857143 -3.9127883 -0.0003191228 2.4573265
0.57142857 -3.9127883 0.0003191228 2.4403341
0.71428571 -3.9136926 0.00072315767 2.4044093
0.85714286 -3.9148148 0.00059075739 2.3766041
1.0000000 -3.915271 -4.1231828e-17 0.0000000

0
examples/SPIN/gneb/final.iron_spin → examples/SPIN/gneb/iron/final.iron_spin
View File

14
examples/SPIN/gneb/in.gneb.iron → examples/SPIN/gneb/iron/in.gneb.iron
View File

@ -8,17 +8,11 @@ atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
region box block 0.0 4.0 0.0 4.0 0.0 1.0
#create_box 1 box
#create_atoms 1 box
read_data initial.iron_spin
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
#set group all spin 2.2 -1.0 0.0 0.0
pair_style spin/exchange 3.5
pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
@ -28,9 +22,7 @@ neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.0001 1.0 0.0 0.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all neb/spin 1.0
#fix 4 all nve/spin lattice no
timestep 0.0001
thermo 100
@ -52,10 +44,8 @@ thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
variable u universe 1 2 3 4
#dump 1 all custom 100 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]
dump 1 all custom 200 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]
min_style spin
min_modify alpha_damp 1.0 discret_factor 10.0
neb/spin 1.0e-12 1.0e-12 50000 50000 10 final final.iron_spin
#neb/spin 1.0e-6 1.0e-6 1000 10 10 final final.iron_spin
min_modify alpha_damp 1.0 discrete_factor 10.0
neb/spin 1.0e-12 1.0e-12 200000 100000 1000 final final.iron_spin verbose

0
examples/SPIN/gneb/initial.iron_spin → examples/SPIN/gneb/iron/initial.iron_spin
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401
examples/SPIN/gneb/skyrmion/final.skyrmion Normal file
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@ -0,0 +1,401 @@
400
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232 2.5 33.0 33.0 0.0 0.0 0.0 1.0
233 2.5 33.0 36.0 0.0 0.0 0.0 1.0
234 2.5 33.0 39.0 0.0 0.0 0.0 1.0
235 2.5 33.0 42.0 0.0 0.0 0.0 1.0
236 2.5 33.0 45.0 0.0 0.0 0.0 1.0
237 2.5 33.0 48.0 0.0 0.0 0.0 1.0
238 2.5 33.0 51.0 0.0 0.0 0.0 1.0
239 2.5 33.0 54.0 0.0 0.0 0.0 1.0
240 2.5 33.0 57.0 0.0 0.0 0.0 1.0
241 2.5 36.0 0.0 0.0 0.0 0.0 1.0
242 2.5 36.0 3.0 0.0 0.0 0.0 1.0
243 2.5 36.0 6.0 0.0 0.0 0.0 1.0
244 2.5 36.0 9.0 0.0 0.0 0.0 1.0
245 2.5 36.0 12.0 0.0 0.0 0.0 1.0
246 2.5 36.0 15.0 0.0 0.0 0.0 1.0
247 2.5 36.0 18.0 0.0 0.0 0.0 1.0
248 2.5 36.0 21.0 0.0 0.0 0.0 1.0
249 2.5 36.0 24.0 0.0 0.0 0.0 1.0
250 2.5 36.0 27.0 0.0 0.0 0.0 1.0
251 2.5 36.0 30.0 0.0 0.0 0.0 1.0
252 2.5 36.0 33.0 0.0 0.0 0.0 1.0
253 2.5 36.0 36.0 0.0 0.0 0.0 1.0
254 2.5 36.0 39.0 0.0 0.0 0.0 1.0
255 2.5 36.0 42.0 0.0 0.0 0.0 1.0
256 2.5 36.0 45.0 0.0 0.0 0.0 1.0
257 2.5 36.0 48.0 0.0 0.0 0.0 1.0
258 2.5 36.0 51.0 0.0 0.0 0.0 1.0
259 2.5 36.0 54.0 0.0 0.0 0.0 1.0
260 2.5 36.0 57.0 0.0 0.0 0.0 1.0
261 2.5 39.0 0.0 0.0 0.0 0.0 1.0
262 2.5 39.0 3.0 0.0 0.0 0.0 1.0
263 2.5 39.0 6.0 0.0 0.0 0.0 1.0
264 2.5 39.0 9.0 0.0 0.0 0.0 1.0
265 2.5 39.0 12.0 0.0 0.0 0.0 1.0
266 2.5 39.0 15.0 0.0 0.0 0.0 1.0
267 2.5 39.0 18.0 0.0 0.0 0.0 1.0
268 2.5 39.0 21.0 0.0 0.0 0.0 1.0
269 2.5 39.0 24.0 0.0 0.0 0.0 1.0
270 2.5 39.0 27.0 0.0 0.0 0.0 1.0
271 2.5 39.0 30.0 0.0 0.0 0.0 1.0
272 2.5 39.0 33.0 0.0 0.0 0.0 1.0
273 2.5 39.0 36.0 0.0 0.0 0.0 1.0
274 2.5 39.0 39.0 0.0 0.0 0.0 1.0
275 2.5 39.0 42.0 0.0 0.0 0.0 1.0
276 2.5 39.0 45.0 0.0 0.0 0.0 1.0
277 2.5 39.0 48.0 0.0 0.0 0.0 1.0
278 2.5 39.0 51.0 0.0 0.0 0.0 1.0
279 2.5 39.0 54.0 0.0 0.0 0.0 1.0
280 2.5 39.0 57.0 0.0 0.0 0.0 1.0
281 2.5 42.0 0.0 0.0 0.0 0.0 1.0
282 2.5 42.0 3.0 0.0 0.0 0.0 1.0
283 2.5 42.0 6.0 0.0 0.0 0.0 1.0
284 2.5 42.0 9.0 0.0 0.0 0.0 1.0
285 2.5 42.0 12.0 0.0 0.0 0.0 1.0
286 2.5 42.0 15.0 0.0 0.0 0.0 1.0
287 2.5 42.0 18.0 0.0 0.0 0.0 1.0
288 2.5 42.0 21.0 0.0 0.0 0.0 1.0
289 2.5 42.0 24.0 0.0 0.0 0.0 1.0
290 2.5 42.0 27.0 0.0 0.0 0.0 1.0
291 2.5 42.0 30.0 0.0 0.0 0.0 1.0
292 2.5 42.0 33.0 0.0 0.0 0.0 1.0
293 2.5 42.0 36.0 0.0 0.0 0.0 1.0
294 2.5 42.0 39.0 0.0 0.0 0.0 1.0
295 2.5 42.0 42.0 0.0 0.0 0.0 1.0
296 2.5 42.0 45.0 0.0 0.0 0.0 1.0
297 2.5 42.0 48.0 0.0 0.0 0.0 1.0
298 2.5 42.0 51.0 0.0 0.0 0.0 1.0
299 2.5 42.0 54.0 0.0 0.0 0.0 1.0
300 2.5 42.0 57.0 0.0 0.0 0.0 1.0
301 2.5 45.0 0.0 0.0 0.0 0.0 1.0
302 2.5 45.0 3.0 0.0 0.0 0.0 1.0
303 2.5 45.0 6.0 0.0 0.0 0.0 1.0
304 2.5 45.0 9.0 0.0 0.0 0.0 1.0
305 2.5 45.0 12.0 0.0 0.0 0.0 1.0
306 2.5 45.0 15.0 0.0 0.0 0.0 1.0
307 2.5 45.0 18.0 0.0 0.0 0.0 1.0
308 2.5 45.0 21.0 0.0 0.0 0.0 1.0
309 2.5 45.0 24.0 0.0 0.0 0.0 1.0
310 2.5 45.0 27.0 0.0 0.0 0.0 1.0
311 2.5 45.0 30.0 0.0 0.0 0.0 1.0
312 2.5 45.0 33.0 0.0 0.0 0.0 1.0
313 2.5 45.0 36.0 0.0 0.0 0.0 1.0
314 2.5 45.0 39.0 0.0 0.0 0.0 1.0
315 2.5 45.0 42.0 0.0 0.0 0.0 1.0
316 2.5 45.0 45.0 0.0 0.0 0.0 1.0
317 2.5 45.0 48.0 0.0 0.0 0.0 1.0
318 2.5 45.0 51.0 0.0 0.0 0.0 1.0
319 2.5 45.0 54.0 0.0 0.0 0.0 1.0
320 2.5 45.0 57.0 0.0 0.0 0.0 1.0
321 2.5 48.0 0.0 0.0 0.0 0.0 1.0
322 2.5 48.0 3.0 0.0 0.0 0.0 1.0
323 2.5 48.0 6.0 0.0 0.0 0.0 1.0
324 2.5 48.0 9.0 0.0 0.0 0.0 1.0
325 2.5 48.0 12.0 0.0 0.0 0.0 1.0
326 2.5 48.0 15.0 0.0 0.0 0.0 1.0
327 2.5 48.0 18.0 0.0 0.0 0.0 1.0
328 2.5 48.0 21.0 0.0 0.0 0.0 1.0
329 2.5 48.0 24.0 0.0 0.0 0.0 1.0
330 2.5 48.0 27.0 0.0 0.0 0.0 1.0
331 2.5 48.0 30.0 0.0 0.0 0.0 1.0
332 2.5 48.0 33.0 0.0 0.0 0.0 1.0
333 2.5 48.0 36.0 0.0 0.0 0.0 1.0
334 2.5 48.0 39.0 0.0 0.0 0.0 1.0
335 2.5 48.0 42.0 0.0 0.0 0.0 1.0
336 2.5 48.0 45.0 0.0 0.0 0.0 1.0
337 2.5 48.0 48.0 0.0 0.0 0.0 1.0
338 2.5 48.0 51.0 0.0 0.0 0.0 1.0
339 2.5 48.0 54.0 0.0 0.0 0.0 1.0
340 2.5 48.0 57.0 0.0 0.0 0.0 1.0
341 2.5 51.0 0.0 0.0 0.0 0.0 1.0
342 2.5 51.0 3.0 0.0 0.0 0.0 1.0
343 2.5 51.0 6.0 0.0 0.0 0.0 1.0
344 2.5 51.0 9.0 0.0 0.0 0.0 1.0
345 2.5 51.0 12.0 0.0 0.0 0.0 1.0
346 2.5 51.0 15.0 0.0 0.0 0.0 1.0
347 2.5 51.0 18.0 0.0 0.0 0.0 1.0
348 2.5 51.0 21.0 0.0 0.0 0.0 1.0
349 2.5 51.0 24.0 0.0 0.0 0.0 1.0
350 2.5 51.0 27.0 0.0 0.0 0.0 1.0
351 2.5 51.0 30.0 0.0 0.0 0.0 1.0
352 2.5 51.0 33.0 0.0 0.0 0.0 1.0
353 2.5 51.0 36.0 0.0 0.0 0.0 1.0
354 2.5 51.0 39.0 0.0 0.0 0.0 1.0
355 2.5 51.0 42.0 0.0 0.0 0.0 1.0
356 2.5 51.0 45.0 0.0 0.0 0.0 1.0
357 2.5 51.0 48.0 0.0 0.0 0.0 1.0
358 2.5 51.0 51.0 0.0 0.0 0.0 1.0
359 2.5 51.0 54.0 0.0 0.0 0.0 1.0
360 2.5 51.0 57.0 0.0 0.0 0.0 1.0
361 2.5 54.0 0.0 0.0 0.0 0.0 1.0
362 2.5 54.0 3.0 0.0 0.0 0.0 1.0
363 2.5 54.0 6.0 0.0 0.0 0.0 1.0
364 2.5 54.0 9.0 0.0 0.0 0.0 1.0
365 2.5 54.0 12.0 0.0 0.0 0.0 1.0
366 2.5 54.0 15.0 0.0 0.0 0.0 1.0
367 2.5 54.0 18.0 0.0 0.0 0.0 1.0
368 2.5 54.0 21.0 0.0 0.0 0.0 1.0
369 2.5 54.0 24.0 0.0 0.0 0.0 1.0
370 2.5 54.0 27.0 0.0 0.0 0.0 1.0
371 2.5 54.0 30.0 0.0 0.0 0.0 1.0
372 2.5 54.0 33.0 0.0 0.0 0.0 1.0
373 2.5 54.0 36.0 0.0 0.0 0.0 1.0
374 2.5 54.0 39.0 0.0 0.0 0.0 1.0
375 2.5 54.0 42.0 0.0 0.0 0.0 1.0
376 2.5 54.0 45.0 0.0 0.0 0.0 1.0
377 2.5 54.0 48.0 0.0 0.0 0.0 1.0
378 2.5 54.0 51.0 0.0 0.0 0.0 1.0
379 2.5 54.0 54.0 0.0 0.0 0.0 1.0
380 2.5 54.0 57.0 0.0 0.0 0.0 1.0
381 2.5 57.0 0.0 0.0 0.0 0.0 1.0
382 2.5 57.0 3.0 0.0 0.0 0.0 1.0
383 2.5 57.0 6.0 0.0 0.0 0.0 1.0
384 2.5 57.0 9.0 0.0 0.0 0.0 1.0
385 2.5 57.0 12.0 0.0 0.0 0.0 1.0
386 2.5 57.0 15.0 0.0 0.0 0.0 1.0
387 2.5 57.0 18.0 0.0 0.0 0.0 1.0
388 2.5 57.0 21.0 0.0 0.0 0.0 1.0
389 2.5 57.0 24.0 0.0 0.0 0.0 1.0
390 2.5 57.0 27.0 0.0 0.0 0.0 1.0
391 2.5 57.0 30.0 0.0 0.0 0.0 1.0
392 2.5 57.0 33.0 0.0 0.0 0.0 1.0
393 2.5 57.0 36.0 0.0 0.0 0.0 1.0
394 2.5 57.0 39.0 0.0 0.0 0.0 1.0
395 2.5 57.0 42.0 0.0 0.0 0.0 1.0
396 2.5 57.0 45.0 0.0 0.0 0.0 1.0
397 2.5 57.0 48.0 0.0 0.0 0.0 1.0
398 2.5 57.0 51.0 0.0 0.0 0.0 1.0
399 2.5 57.0 54.0 0.0 0.0 0.0 1.0
400 2.5 57.0 57.0 0.0 0.0 0.0 1.0

58
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# bcc iron in a 3d periodic box
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
#lattice sc 3.0
#region box block 0.0 20.0 0.0 20.0 0.0 1.0
#create_box 1 box
#create_atoms 1 box
read_data initial.skyrmion
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
#set group all spin 2.2 -1.0 0.0 0.0
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
pair_coeff * * spin/exchange exchange 3.1 0.01593 0.06626915552 1.211
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all neb/spin 1.0
#fix 4 all nve/spin lattice no
timestep 0.0001
#run 0
compute out_mag all spin
variable magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
variable u universe 1 2 3 4
#dump 1 all custom 100 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]
dump 1 all custom 1 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]
min_style spin
min_modify alpha_damp 1.0 discret_factor 10.0
neb/spin 1.0e-16 1.0e-16 1000 1000 10 final final.skyrmion
#neb/spin 1.0e-16 1.0e-16 10 10 10 final final.skyrmion

818
examples/SPIN/gneb/skyrmion/initial.skyrmion Normal file
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LAMMPS data file via write_data, version 28 Feb 2019, timestep = 6
400 atoms
1 atom types
0.0000000000000000e+00 6.0000000000000000e+01 xlo xhi
0.0000000000000000e+00 6.0000000000000000e+01 ylo yhi
0.0000000000000000e+00 3.0000000000000000e+00 zlo zhi
Masses
1 55.845
Atoms # spin
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18
src/SPIN/neb_spin.cpp
View File

@ -283,7 +283,7 @@ void NEB_spin::run()
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
@ -296,7 +296,7 @@ void NEB_spin::run()
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
@ -368,7 +368,7 @@ void NEB_spin::run()
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0... GradVNdottan DNN\n");
} else {
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc "
@ -381,7 +381,7 @@ void NEB_spin::run()
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc "
@ -873,8 +873,9 @@ void NEB_spin::print_status()
for (int i = 0; i < nreplica; i++)
fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
if (verbose) {
for (int i = 0; i < nreplica; i++)
fprintf(uscreen,"%12.8g ",all[i][5]);
for (int i = 0; i < nreplica-1; i++)
fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]);
fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]);
}
fprintf(uscreen,"\n");
}
@ -888,8 +889,9 @@ void NEB_spin::print_status()
for (int i = 0; i < nreplica; i++)
fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
if (verbose) {
for (int i = 0; i < nreplica; i++)
fprintf(ulogfile,"%12.8g ",all[i][5]);
for (int i = 0; i < nreplica-1; i++)
fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]);
fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]);
}
fprintf(ulogfile,"\n");
fflush(ulogfile);