From: hackbard Date: Wed, 6 Feb 2008 17:45:36 +0000 (+0100) Subject: increased relaxation steps + introduced average reset + added critical X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=6a467846e1bd9212bcfd4c5ac29f8954305aaff5;p=physik%2Fposic.git increased relaxation steps + introduced average reset + added critical check in verlet routine + modified sic delta t action + cleanups --- diff --git a/config.h b/config.h index 8783dc6..f0919b7 100644 --- a/config.h +++ b/config.h @@ -41,7 +41,7 @@ #define INS_R_C 1.5 #define INS_DELTA_TC 1.0 -#define INS_RELAX 10 +#define INS_RELAX 50 #define INS_TAU 1.0 // postrun @@ -49,7 +49,7 @@ #define POST_RUNS 430 #define POST_DELTA_TC 1.0 #define POST_DT 1.0 -#define POST_RELAX 10 +#define POST_RELAX 50 #define POST_TAU 1.0 // log diff --git a/moldyn.c b/moldyn.c index edda007..ec96712 100644 --- a/moldyn.c +++ b/moldyn.c @@ -954,6 +954,33 @@ double pressure_calc(t_moldyn *moldyn) { return moldyn->p; } +int average_reset(t_moldyn *moldyn) { + + /* update skip value */ + moldyn->avg_skip=moldyn->total_steps; + + /* kinetic energy */ + moldyn->k_sum=0.0; + moldyn->k2_sum=0.0; + + /* potential energy */ + moldyn->v_sum=0.0; + moldyn->v2_sum=0.0; + + /* temperature */ + moldyn->t_sum=0.0; + + /* virial */ + moldyn->virial_sum=0.0; + moldyn->gv_sum=0.0; + + /* pressure */ + moldyn->p_sum=0.0; + moldyn->gp_sum=0.0; + + return 0; +} + int average_and_fluctuation_calc(t_moldyn *moldyn) { int denom; @@ -1715,6 +1742,9 @@ int velocity_verlet(t_moldyn *moldyn) { v3_add(&(atom[i].v),&(atom[i].v),&delta); } + /* criticial check */ + moldyn_bc_check(moldyn); + /* neighbour list update */ link_cell_update(moldyn); @@ -2358,7 +2388,11 @@ int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr) { /* should never happen but it does 8) - * related to -ffloat-store problem! */ - if(s>=slots) s=slots-1; + if(s>=slots) { + printf("[moldyn] WARNING pcc (%d/%d)\n", + s,slots); + s=slots-1; + } if(ibrand!=jtom->brand) { /* mixed */ diff --git a/moldyn.h b/moldyn.h index 2290743..5a10197 100644 --- a/moldyn.h +++ b/moldyn.h @@ -444,7 +444,8 @@ double get_temperature(t_moldyn *moldyn); int scale_velocity(t_moldyn *moldyn,u8 equi_init); double virial_sum(t_moldyn *moldyn); double pressure_calc(t_moldyn *moldyn); -int energy_fluctuation_calc(t_moldyn *moldyn); +int average_reset(t_moldyn *moldyn); +int average_and_fluctuation_calc(t_moldyn *moldyn); int get_heat_capacity(t_moldyn *moldyn); double thermodynamic_pressure_calc(t_moldyn *moldyn); double get_pressure(t_moldyn *moldyn); diff --git a/sic.c b/sic.c index e1103bd..a7613e2 100644 --- a/sic.c +++ b/sic.c @@ -40,7 +40,7 @@ int insert_atoms(t_moldyn *moldyn) { int i,j; u8 run; t_3dvec r,v,dist; - double d; + double d,dmin; t_atom *atom; @@ -83,6 +83,7 @@ int insert_atoms(t_moldyn *moldyn) { r.z+=INS_OFFSET; /* assume valid coordinates */ run=0; + dmin=10000000000.0; // for sure too high! for(i=0;icount;i++) { atom=&(moldyn->atom[i]); v3_sub(&dist,&(atom->r),&r); @@ -94,6 +95,8 @@ int insert_atoms(t_moldyn *moldyn) { run=1; break; } + if(dcount-1,r.x,r.y,r.z,dmin); } return 0; @@ -112,6 +117,7 @@ int sic_hook(void *moldyn,void *hook_params) { t_moldyn *md; int steps; double tau; + double dt; hp=hook_params; md=moldyn; @@ -129,12 +135,15 @@ int sic_hook(void *moldyn,void *hook_params) { /* act according to state */ switch(hp->state) { case STATE_INSERT: + /* assigne values */ + steps=INS_RELAX; + tau=INS_TAU; /* check temperature */ - if(md->t_avg-md->t_ref>INS_DELTA_TC) { - steps=INS_RELAX; - tau=INS_TAU; + dt=md->t_avg-md->t_ref; + if(dt<0) + dt=-dt; + if(dt>INS_DELTA_TC) break; - } /* insert atoms */ hp->insert_count+=1; printf(" ### insert atoms (%d/%d) ###\n", @@ -145,11 +154,15 @@ int sic_hook(void *moldyn,void *hook_params) { hp->state=STATE_POSTRUN; break; case STATE_POSTRUN: - /* settings */ - if(md->t-md->t_ref>POST_DELTA_TC) { - steps=POST_RELAX; - tau=POST_TAU; - } + /* assigne values */ + steps=POST_RELAX; + tau=POST_TAU; + /* check temperature */ + dt=md->t_avg-md->t_ref; + if(dt<0) + dt=-dt; + if(dt>INS_DELTA_TC) + break; /* decrease temperature */ hp->postrun_count+=1; printf(" ### postrun (%d/%d) ###\n", @@ -163,6 +176,9 @@ int sic_hook(void *moldyn,void *hook_params) { break; } + /* reset the average counters */ + average_reset(md); + /* add schedule */ moldyn_add_schedule(md,steps,tau);