From fc49c3d16b8d8e3b0dc9b502dd72612c30f5ec57 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 29 Apr 2008 18:08:33 +0200 Subject: [PATCH] more verbose insertion + d2 fix --- config.default | 6 +++--- mdrun.c | 11 ++++++++--- 2 files changed, 11 insertions(+), 6 deletions(-) diff --git a/config.default b/config.default index 74e4997..ecc87fc 100644 --- a/config.default +++ b/config.default @@ -20,7 +20,7 @@ pbc 1 1 1 ## temperature / pressure ## -temperature 0.0 +temperature 723 pressure 0.0 ## initial lattice ## @@ -46,8 +46,8 @@ sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1 ## more stages ## -stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 -stage ins_atoms 1 1 6 1 vh123 rand 0 0 0 5.429 5.429 5.429 +stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5 +stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5 stage continue 10000 #stage anneal 723 -1.0 diff --git a/mdrun.c b/mdrun.c index 31abd1c..eff1ee5 100644 --- a/mdrun.c +++ b/mdrun.c @@ -402,8 +402,10 @@ int mdrun_parse_config(t_mdrun *mdrun) { } } // only rand mode by now - if(word[8][0]=='t') + if(word[8][0]=='t') { iap.type=INS_TOTAL; + iap.cr=atof(word[9]); + } else { iap.type=INS_REGION; iap.x0=atof(word[8]); @@ -412,6 +414,7 @@ int mdrun_parse_config(t_mdrun *mdrun) { iap.x1=atof(word[11]); iap.y1=atof(word[12]); iap.z1=atof(word[13]); + iap.cr=atof(word[14]); } add_stage(mdrun,STAGE_INSERT_ATOMS,&iap); } @@ -550,8 +553,10 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) { } add_atom(moldyn,iap->element,pse_mass[iap->element], iap->brand,iap->attr,&r,&v); - 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; } -- 2.20.1