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1-6
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
c4b6df2
..
b2e67f3
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-140,7
+140,7
@@
int mdrun_parse_config(t_mdrun *mdrun) {
char *wptr;
char word[16][32];
int wcnt;
char *wptr;
char word[16][32];
int wcnt;
- int i;
+ int i
,o
;
t_insert_atoms_params iap;
t_continue_params cp;
t_insert_atoms_params iap;
t_continue_params cp;
@@
-201,6
+201,8
@@
int mdrun_parse_config(t_mdrun *mdrun) {
}
else if(!strncmp(word[0],"cutoff",6))
mdrun->cutoff=atof(word[1]);
}
else if(!strncmp(word[0],"cutoff",6))
mdrun->cutoff=atof(word[1]);
+ else if(!strncmp(word[0],"nnd",3))
+ mdrun->nnd=atof(word[1]);
else if(!strncmp(word[0],"intalgo",7)) {
if(!strncmp(word[1],"verlet",5))
mdrun->intalgo=MOLDYN_INTEGRATE_VERLET;
else if(!strncmp(word[0],"intalgo",7)) {
if(!strncmp(word[1],"verlet",5))
mdrun->intalgo=MOLDYN_INTEGRATE_VERLET;
@@
-242,39
+244,18
@@
int mdrun_parse_config(t_mdrun *mdrun) {
}
else if(!strncmp(word[0],"element1",8)) {
mdrun->element1=atoi(word[1]);
}
else if(!strncmp(word[0],"element1",8)) {
mdrun->element1=atoi(word[1]);
- switch(mdrun->element1) {
- case SI:
- mdrun->m1=M_SI;
- break;
- case C:
- mdrun->m1=M_C;
- break;
- default:
- printf("%s unknown element1: %s|%d\n",
- ME,word[1],mdrun->element1);
- return -1;
- }
+ mdrun->m1=pse_mass[mdrun->element1];
}
else if(!strncmp(word[0],"element2",8)) {
mdrun->element2=atoi(word[1]);
}
else if(!strncmp(word[0],"element2",8)) {
mdrun->element2=atoi(word[1]);
- switch(mdrun->element2) {
- case SI:
- mdrun->m2=M_SI;
- break;
- case C:
- mdrun->m2=M_C;
- break;
- default:
- printf("%s unknown element2: %s|%d\n",
- ME,word[1],mdrun->element2);
- return -1;
- }
+ mdrun->m2=pse_mass[mdrun->element2];
}
else if(!strncmp(word[0],"fill",6)) {
// only lc mode by now
mdrun->lx=atoi(word[2]);
mdrun->ly=atoi(word[3]);
mdrun->lz=atoi(word[4]);
}
else if(!strncmp(word[0],"fill",6)) {
// only lc mode by now
mdrun->lx=atoi(word[2]);
mdrun->ly=atoi(word[3]);
mdrun->lz=atoi(word[4]);
+ mdrun->lc=atof(word[5]);
}
else if(!strncmp(word[0],"aattr",5)) {
// for aatrib line we need a special stage
}
else if(!strncmp(word[0],"aattr",5)) {
// for aatrib line we need a special stage
@@
-294,7
+275,7
@@
int mdrun_parse_config(t_mdrun *mdrun) {
break;
}
}
break;
}
}
- i=
1
;
+ i=
2
;
if(cap.type&CHAATTR_REGION) {
cap.x0=atof(word[1]);
cap.y0=atof(word[2]);
if(cap.type&CHAATTR_REGION) {
cap.x0=atof(word[1]);
cap.y0=atof(word[2]);
@@
-308,9
+289,8
@@
int mdrun_parse_config(t_mdrun *mdrun) {
cap.element=atoi(word[i]);
i+=1;
}
cap.element=atoi(word[i]);
i+=1;
}
- wptr=word[i];
- for(i=0;i<strlen(wptr);i++) {
- switch(word[2][i]) {
+ for(o=0;o<strlen(word[i]);o++) {
+ switch(word[i][o]) {
case 'b':
cap.attr|=ATOM_ATTR_VB;
break;
case 'b':
cap.attr|=ATOM_ATTR_VB;
break;
@@
-341,24
+321,31
@@
int mdrun_parse_config(t_mdrun *mdrun) {
else if(!strncmp(word[0],"sattr",5)) {
// for satrib line we need a special stage
// containing one schedule of 0 loops ...
else if(!strncmp(word[0],"sattr",5)) {
// for satrib line we need a special stage
// containing one schedule of 0 loops ...
+ csp.type=0;
for(i=1;i<wcnt;i++) {
if(!strncmp(word[i],"pctrl",5)) {
for(i=1;i<wcnt;i++) {
if(!strncmp(word[i],"pctrl",5)) {
- csp.ptau=atof(word[++i]);
+ csp.ptau=0.01/(atof(word[++i])*GPA);
+ csp.type|=CHSATTR_PCTRL;
}
if(!strncmp(word[i],"tctrl",5)) {
csp.ttau=atof(word[++i]);
}
if(!strncmp(word[i],"tctrl",5)) {
csp.ttau=atof(word[++i]);
+ csp.type|=CHSATTR_TCTRL;
}
if(!strncmp(word[i],"prelax",6)) {
}
if(!strncmp(word[i],"prelax",6)) {
- csp.dp=atof(word[++i]);
+ csp.dp=atof(word[++i])*BAR;
+ csp.type|=CHSATTR_PRELAX;
}
if(!strncmp(word[i],"trelax",6)) {
csp.dt=atof(word[++i]);
}
if(!strncmp(word[i],"trelax",6)) {
csp.dt=atof(word[++i]);
+ csp.type|=CHSATTR_TRELAX;
}
if(!strncmp(word[i],"rsteps",6)) {
csp.rsteps=atoi(word[++i]);
}
if(!strncmp(word[i],"rsteps",6)) {
csp.rsteps=atoi(word[++i]);
+ csp.type|=CHSATTR_RSTEPS;
}
if(!strncmp(word[i],"avgrst",6)) {
csp.avgrst=atoi(word[++i]);
}
if(!strncmp(word[i],"avgrst",6)) {
csp.avgrst=atoi(word[++i]);
+ csp.type|=CHSATTR_AVGRST;
}
}
add_stage(mdrun,STAGE_CHSATTR,&csp);
}
}
add_stage(mdrun,STAGE_CHSATTR,&csp);
@@
-385,7
+372,6
@@
int mdrun_parse_config(t_mdrun *mdrun) {
iap.ins_steps=atoi(word[2]);
iap.ins_atoms=atoi(word[3]);
iap.element=atoi(word[4]);
iap.ins_steps=atoi(word[2]);
iap.ins_atoms=atoi(word[3]);
iap.element=atoi(word[4]);
- iap.element=atoi(word[4]);
iap.brand=atoi(word[5]);
for(i=0;i<strlen(word[6]);i++) {
switch(word[6][i]) {
iap.brand=atoi(word[5]);
for(i=0;i<strlen(word[6]);i++) {
switch(word[6][i]) {
@@
-414,17
+400,31
@@
int mdrun_parse_config(t_mdrun *mdrun) {
break;
}
}
break;
}
}
- // only rand mode by now
- if(word[8][0]=='t')
- iap.type=INS_TOTAL;
- else {
- iap.type=INS_REGION;
- iap.x0=atof(word[8]);
- iap.y0=atof(word[9]);
- iap.z0=atof(word[10]);
- iap.x1=atof(word[11]);
- iap.y1=atof(word[12]);
- iap.z1=atof(word[13]);
+ switch(word[7][0]) {
+ // insertion types
+ case 'p':
+ iap.type=INS_POS;
+ iap.x0=atof(word[8]);
+ iap.y0=atof(word[9]);
+ iap.z0=atof(word[10]);
+ break;
+ case 'r':
+ if(word[8][0]=='t') {
+ iap.type=INS_TOTAL;
+ iap.cr=atof(word[9]);
+ }
+ else {
+ iap.type=INS_REGION;
+ iap.x0=atof(word[8]);
+ iap.y0=atof(word[9]);
+ iap.z0=atof(word[10]);
+ iap.x1=atof(word[11]);
+ iap.y1=atof(word[12]);
+ iap.z1=atof(word[13]);
+ iap.cr=atof(word[14]);
+ }
+ default:
+ break;
}
add_stage(mdrun,STAGE_INSERT_ATOMS,&iap);
}
}
add_stage(mdrun,STAGE_INSERT_ATOMS,&iap);
}
@@
-461,8
+461,9
@@
int check_pressure(t_moldyn *moldyn,t_mdrun *mdrun) {
double delta;
double delta;
- if(!(mdrun->sattr&SATTR_PRELAX))
+ if(!(mdrun->sattr&SATTR_PRELAX))
{
return TRUE;
return TRUE;
+ }
delta=moldyn->p_avg-moldyn->p_ref;
delta=moldyn->p_avg-moldyn->p_ref;
@@
-499,7
+500,7
@@
int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
t_stage *stage;
t_atom *atom;
t_3dvec r,v,dist;
t_stage *stage;
t_atom *atom;
t_3dvec r,v,dist;
- double d,dmin;
+ double d,dmin
,o
;
int cnt,i;
double x,y,z;
double x0,y0,z0;
int cnt,i;
double x,y,z;
double x0,y0,z0;
@@
-511,15
+512,32
@@
int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
cr_check=FALSE;
v.x=0.0; v.y=0.0; v.z=0.0;
cr_check=FALSE;
v.x=0.0; v.y=0.0; v.z=0.0;
+ x=0; y=0; z=0;
+ o=0; dmin=0;
+
+ switch(mdrun->lattice) {
+ case CUBIC:
+ o=0.5*mdrun->lc;
+ break;
+ case FCC:
+ o=0.25*mdrun->lc;
+ break;
+ case DIAMOND:
+ case ZINCBLENDE:
+ o=0.125*mdrun->lc;
+ break;
+ default:
+ break;
+ }
switch(iap->type) {
case INS_TOTAL:
x=moldyn->dim.x;
switch(iap->type) {
case INS_TOTAL:
x=moldyn->dim.x;
- x0=
0
.0;
+ x0=
-x/2
.0;
y=moldyn->dim.y;
y=moldyn->dim.y;
- y0=
0
.0;
+ y0=
-y/2
.0;
z=moldyn->dim.z;
z=moldyn->dim.z;
- z0=
0
.0;
+ z0=
-z/2
.0;
cr_check=TRUE;
break;
case INS_REGION:
cr_check=TRUE;
break;
case INS_REGION:
@@
-531,6
+549,12
@@
int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
z0=iap->z0;
cr_check=TRUE;
break;
z0=iap->z0;
cr_check=TRUE;
break;
+ case INS_POS:
+ x0=iap->x0;
+ y0=iap->y0;
+ z0=iap->z0;
+ cr_check=FALSE;
+ break;
default:
printf("%s unknown insertion mode: %02x\n",
ME,iap->type);
default:
printf("%s unknown insertion mode: %02x\n",
ME,iap->type);
@@
-541,9
+565,25
@@
int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
while(cnt<iap->ins_atoms) {
run=1;
while(run) {
while(cnt<iap->ins_atoms) {
run=1;
while(run) {
- r.x=(rand_get_double(&(moldyn->random))-0.5)*x+x0;
- r.y=(rand_get_double(&(moldyn->random))-0.5)*y+y0;
- r.z=(rand_get_double(&(moldyn->random))-0.5)*z+z0;
+ if(iap->type!=INS_POS) {
+ r.x=rand_get_double(&(moldyn->random))*x;
+ r.y=rand_get_double(&(moldyn->random))*y;
+ r.z=rand_get_double(&(moldyn->random))*z;
+ }
+ else {
+ r.x=0.0;
+ r.y=0.0;
+ r.z=0.0;
+ }
+ r.x+=x0;
+ r.y+=y0;
+ r.z+=z0;
+ // offset
+ if(iap->type!=INS_TOTAL) {
+ r.x+=o;
+ r.y+=o;
+ r.z+=o;
+ }
run=0;
if(cr_check==TRUE) {
dmin=1000; // for sure too high!
run=0;
if(cr_check==TRUE) {
dmin=1000; // for sure too high!
@@
-563,8
+603,10
@@
int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
}
add_atom(moldyn,iap->element,pse_mass[iap->element],
iap->brand,iap->attr,&r,&v);
}
add_atom(moldyn,iap->element,pse_mass[iap->element],
iap->brand,iap->attr,&r,&v);
- printf("%s atom inserted: %f %f %f | d squared = %f\n",
- ME,r.x,r.y,r.z,dmin);
+ printf("%s atom inserted (%d/%d): %f %f %f\n",
+ ME,(iap->cnt_steps+1)*iap->ins_atoms,
+ iap->ins_steps*iap->ins_atoms,r.x,r.y,r.z);
+ printf(" -> d2 = %f/%f\n",dmin,iap->cr*iap->cr);
cnt+=1;
}
cnt+=1;
}
@@
-643,9
+685,9
@@
int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
}
if(csp->type&CHSATTR_AVGRST) {
if(csp->avgrst)
}
if(csp->type&CHSATTR_AVGRST) {
if(csp->avgrst)
- mdrun->sattr|=
CH
SATTR_AVGRST;
+ mdrun->sattr|=SATTR_AVGRST;
else
else
- mdrun->sattr&=(~(
CH
SATTR_AVGRST));
+ mdrun->sattr&=(~(SATTR_AVGRST));
}
if(csp->type&CHSATTR_RSTEPS) {
mdrun->relax_steps=csp->rsteps;
}
if(csp->type&CHSATTR_RSTEPS) {
mdrun->relax_steps=csp->rsteps;
@@
-654,6
+696,9
@@
int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
return 0;
}
return 0;
}
+#define stage_print(m) if(!(stage->executed)) \
+ printf("%s",m)
+
int mdrun_hook(void *ptr1,void *ptr2) {
t_moldyn *moldyn;
int mdrun_hook(void *ptr1,void *ptr2) {
t_moldyn *moldyn;
@@
-687,12
+732,18
@@
int mdrun_hook(void *ptr1,void *ptr2) {
tau=mdrun->timestep;
/* check whether relaxation steps are necessary */
tau=mdrun->timestep;
/* check whether relaxation steps are necessary */
- if(!((check_pressure(moldyn,mdrun)==FALSE)|\
- (check_temperature(moldyn,mdrun)==FALSE))) {
+ if((check_pressure(moldyn,mdrun)==TRUE)&\
+ (check_temperature(moldyn,mdrun)==TRUE)) {
+
+ /* be verbose */
+ stage_print("\n###########################\n");
+ stage_print("# [mdrun] executing stage #\n");
+ stage_print("###########################\n\n");
/* stage specific stuff */
switch(stage->type) {
case STAGE_INSERT_ATOMS:
/* stage specific stuff */
switch(stage->type) {
case STAGE_INSERT_ATOMS:
+ stage_print(" -> insert atoms\n\n");
iap=stage->params;
if(iap->cnt_steps==iap->ins_steps) {
change_stage=TRUE;
iap=stage->params;
if(iap->cnt_steps==iap->ins_steps) {
change_stage=TRUE;
@@
-702,6
+753,7
@@
int mdrun_hook(void *ptr1,void *ptr2) {
iap->cnt_steps+=1;
break;
case STAGE_CONTINUE:
iap->cnt_steps+=1;
break;
case STAGE_CONTINUE:
+ stage_print(" -> continue\n\n");
if(stage->executed==TRUE) {
change_stage=TRUE;
break;
if(stage->executed==TRUE) {
change_stage=TRUE;
break;
@@
-710,19
+762,24
@@
int mdrun_hook(void *ptr1,void *ptr2) {
steps=cp->runs;
break;
case STAGE_ANNEAL:
steps=cp->runs;
break;
case STAGE_ANNEAL:
+ stage_print(" -> anneal\n\n");
ap=stage->params;
if(ap->count==ap->runs) {
change_stage=TRUE;
break;
}
ap=stage->params;
if(ap->count==ap->runs) {
change_stage=TRUE;
break;
}
- set_temperature(moldyn,moldyn->t_ref+ap->dt);
+ if(moldyn->t_ref+ap->dt>=0.0)
+ set_temperature(moldyn,
+ moldyn->t_ref+ap->dt);
ap->count+=1;
break;
case STAGE_CHAATTR:
ap->count+=1;
break;
case STAGE_CHAATTR:
+ stage_print(" -> chaattr\n\n");
chaatr(moldyn,mdrun);
change_stage=TRUE;
break;
case STAGE_CHSATTR:
chaatr(moldyn,mdrun);
change_stage=TRUE;
break;
case STAGE_CHSATTR:
+ stage_print(" -> chsattr\n\n");
chsattr(moldyn,mdrun);
change_stage=TRUE;
break;
chsattr(moldyn,mdrun);
change_stage=TRUE;
break;
@@
-766,8
+823,9
@@
int main(int argc,char **argv) {
t_moldyn moldyn;
t_3dvec o;
t_moldyn moldyn;
t_3dvec o;
- /* clear
mdrun struct
*/
+ /* clear
structs
*/
memset(&mdrun,0,sizeof(t_mdrun));
memset(&mdrun,0,sizeof(t_mdrun));
+ memset(&moldyn,0,sizeof(t_moldyn));
/* parse arguments */
if(mdrun_parse_argv(&mdrun,argc,argv)<0)
/* parse arguments */
if(mdrun_parse_argv(&mdrun,argc,argv)<0)
@@
-818,22
+876,22
@@
int main(int argc,char **argv) {
switch(mdrun.lattice) {
case FCC:
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
switch(mdrun.lattice) {
case FCC:
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
- mdrun.m1,
0
,0,mdrun.lx,
+ mdrun.m1,
DEFAULT_ATOM_ATTR
,0,mdrun.lx,
mdrun.ly,mdrun.lz,NULL);
break;
case DIAMOND:
create_lattice(&moldyn,DIAMOND,mdrun.lc,mdrun.element1,
mdrun.ly,mdrun.lz,NULL);
break;
case DIAMOND:
create_lattice(&moldyn,DIAMOND,mdrun.lc,mdrun.element1,
- mdrun.m1,
0
,0,mdrun.lx,
+ mdrun.m1,
DEFAULT_ATOM_ATTR
,0,mdrun.lx,
mdrun.ly,mdrun.lz,NULL);
break;
case ZINCBLENDE:
o.x=0.5*0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
mdrun.ly,mdrun.lz,NULL);
break;
case ZINCBLENDE:
o.x=0.5*0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
- mdrun.m1,
0
,0,mdrun.lx,
+ mdrun.m1,
DEFAULT_ATOM_ATTR
,0,mdrun.lx,
mdrun.ly,mdrun.lz,&o);
o.x+=0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element2,
mdrun.ly,mdrun.lz,&o);
o.x+=0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element2,
- mdrun.m2,
0
,1,mdrun.lx,
+ mdrun.m2,
DEFAULT_ATOM_ATTR
,1,mdrun.lx,
mdrun.ly,mdrun.lz,&o);
break;
default:
mdrun.ly,mdrun.lz,&o);
break;
default: