module MD_data !----------------------------------------------------------------------------- #ifndef LANG0 ! commom.langevin ! common /langforc/ real(kind=8),dimension(:,:),allocatable :: friction,stochforc !(3,0:MAXRES2) real(kind=8),dimension(:),allocatable :: fric_work,stoch_work,& fricgam !(MAXRES6) real(kind=8),dimension(:,:),allocatable :: fricmat,fricvec,& pfric_mat,vfric_mat,afric_mat,prand_mat,vrand_mat1,& vrand_mat2 !(MAXRES2,MAXRES2) real(kind=8),dimension(:,:,:),allocatable :: pfric0_mat,& afric0_mat,vfric0_mat,prand0_mat,vrand0_mat1,vrand0_mat2 !(MAXRES2,MAXRES2,0:maxflag_stoch) logical,dimension(:),allocatable :: flag_stoch !(0:maxflag_stoch) ! common /langmat/ real(kind=8),dimension(:,:),allocatable :: mt1,mt2,mt3 !(maxres2,maxres2) !----------------------------------------------------------------------------- #else ! commom.langevin.lang0 ! common /langforc/ real(kind=8),dimension(:,:),allocatable :: friction,stochforc !(3,0:MAXRES2) real(kind=8),dimension(:,:),allocatable :: fricmat,fricvec !(MAXRES2,MAXRES2) real(kind=8),dimension(:),allocatable :: fric_work,stoch_work,& fricgam !(MAXRES6) logical,dimension(:),allocatable :: flag_stoch !(0:maxflag_stoch) real(kind=8) :: vrand_mat1,vrand_mat2,prand_mat,vfric_mat,& afric_mat,pfric_mat,pfric0_mat,afric0_mat,vfric0_mat,prand0_mat,& vrand0_mat1,vrand0_mat2 ! common /langmat/ integer :: mt1,mt2,mt3 #endif !----------------------------------------------------------------------------- ! commom.hairpin in CSA module !----------------------------------------------------------------------------- ! common.mce in MCM_MD module !----------------------------------------------------------------------------- ! common.MD ! common /mdgrad/ in module.energy ! common /back_constr/ in module.energy ! common /qmeas/ others in module.geometry real(kind=8) :: eq_time integer :: iset,nset integer,dimension(:),allocatable :: mset !(maxprocs/20) logical :: usampl ! common /mdpar/ real(kind=8) :: v_ini,d_time,d_time0,scal_fric,& t_bath,tau_bath,dvmax,damax integer :: n_timestep,ntime_split,ntime_split0,maxtime_split,& ntwx,ntwe logical :: mdpdb,large,print_compon,tbf,rest ! common /MDcalc/ real(kind=8) :: totT,totE,potE,EK,amax,edriftmax,kinetic_T,totTafm real(kind=8),dimension(:),allocatable :: potEcomp !(0:n_ene+4) ! common /lagrange/ real(kind=8),dimension(:,:),allocatable :: d_t,d_a,d_t_old !(3,0:MAXRES2) real(kind=8),dimension(:),allocatable :: d_a_work !(6*MAXRES) real(kind=8),dimension(:,:),allocatable :: Gmat,Ginv,A,& Gsqrp,Gsqrm,Gvec !(maxres2,maxres2) real(kind=8),dimension(:),allocatable :: DM,DU1,DU2 real(kind=8),dimension(:),allocatable :: DMorig,DU1orig,DU2orig real(kind=8),dimension(:),allocatable :: Geigen !(maxres2) real(kind=8),dimension(:),allocatable ::vtot !(maxres2) logical :: reset_moment,reset_vel,rattle,RESPA integer :: dimen,dimen1,dimen3 integer :: lang,count_reset_moment,count_reset_vel ! common /inertia/ real(kind=8),dimension(5) :: IP,mp real(kind=8),dimension(:,:),allocatable :: ISC,msc !(ntyp+1) ! common /langevin/ real(kind=8) :: rwat,etawat real(kind=8), dimension(5) :: pstok,gamp,stdfp real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0 real(kind=8),dimension(:,:),allocatable :: gamsc !(ntyp1) real(kind=8),dimension(:,:),allocatable :: stdfsc !(ntyp) real(kind=8),dimension(:,:),allocatable :: restok !(ntyp+1) logical :: surfarea integer :: reset_fricmat ! common /mdpmpi/ integer :: igmult_start,igmult_end,my_ng_count,myginv_ng_count integer,dimension(:),allocatable :: ng_start,ng_counts,& nginv_counts !(0:MaxProcs-1) integer,dimension(:),allocatable :: nginv_start !(0:MaxProcs) !----------------------------------------------------------------------------- ! common.muca ! common /double_muca/ real(kind=8) :: elow,ehigh,factor,hbin,factor_min real(kind=8),dimension(:),allocatable :: emuca,nemuca,& nemuca2,hist !(4*maxres) ! common /integer_muca/ integer :: nmuca,imtime,muca_smooth ! common /mucarem/ real(kind=8),dimension(:),allocatable :: elowi,ehighi !(maxprocs) !----------------------------------------------------------------------------- ! Maximum number of timesteps for which stochastic MD matrices can be stored integer,parameter :: maxflag_stoch=0 !----------------------------------------------------------------------------- ! common /przechowalnia/ subroutines: setup_MD_matrices real(kind=8),dimension(:,:),allocatable :: Gcopy !(maxres2,maxres2), maxres2=2*maxres !----------------------------------------------------------------------------- ! common /przechowalnia/ subroutines: setup_fricmat,setup_MD_matrices real(kind=8),dimension(:),allocatable :: Ghalf !----------------------------------------------------------------------------- ! COMMON /BANII/ D real(kind=8),DIMENSION(:),allocatable :: D_ban !(MAXRES6) maxres6=6*maxres !----------------------------------------------------------------------------- logical preminim ! pre-minimizaation flag end module MD_data