1 ! General MD parameters
2 double precision v_ini,d_time,d_time0,t_bath,tau_bath,
3 & dvmax,damax,edriftmax
4 integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
5 & count_reset_vel,ntime_split,ntime_split0,
6 & maxtime_split,itime_mat,imatupdate,irest_freq
7 logical large,print_compon,tbf,rest,reset_moment,reset_vel,
8 & rattle,mdpdb,RESPA,preminim
9 common /mdpar/ v_ini,d_time,d_time0,t_bath,
10 & tau_bath,dvmax,damax,n_timestep,mdpdb,
11 & ntime_split,ntime_split0,maxtime_split,itime_mat,imatupdate,
12 & ntwx,ntwe,irest_freq,lang,large,print_compon,tbf,rest,preminim,
13 & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
16 double precision EK,potE,potEcomp(0:n_ene+8),totE,totT,amax,
18 common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
20 ! Parameters of distributed calculations of accelerations from forces
21 integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
22 & nginv_start,nginv_counts,myginv_ng_count
23 common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
25 & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
26 & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
28 double precision gcart, gxcart, gradcag,gradxag
29 common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
30 & gradcag(3,MAXRES),gradxag(3,MAXRES)