From: Emilia Lubecka Date: Thu, 20 Apr 2017 15:06:06 +0000 (+0200) Subject: range of arrays: MaxProcs to NProcs X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=5caab5415c9f7622a0d0085135a520b49f5cd4fd;p=unres4.git range of arrays: MaxProcs to NProcs --- diff --git a/source/cluster/cluster.f90 b/source/cluster/cluster.f90 index 1b6767c..3b75b28 100644 --- a/source/cluster/cluster.f90 +++ b/source/cluster/cluster.f90 @@ -14,7 +14,7 @@ c,cref use energy_data, only: nnt,nct use control_data, only: symetr,outpdb,outmol2,titel,& - iopt,print_dist,MaxProcs + iopt,print_dist !,MaxProcs use control, only: tcpu,initialize use wham_data, only: punch_dist @@ -79,13 +79,14 @@ call mpi_finalize(ierror) stop endif - if (nprocs.gt.MaxProcs+1) then - write (2,*) "Error - too many processors",& - nprocs,MaxProcs+1 - write (2,*) "Increase MaxProcs and recompile" - call MPI_Finalize(IERROR) - stop - endif +!EL /04/2017 No longer needed, dynamic allocation of arrays +! if (nprocs.gt.MaxProcs+1) then +! write (2,*) "Error - too many processors",& +! nprocs,MaxProcs+1 +! write (2,*) "Increase MaxProcs and recompile" +! call MPI_Finalize(IERROR) +! stop +! endif #endif !elwrite(iout,*) "before parmread" allocate(printang(max_cut)) diff --git a/source/unres/MCM_MD.f90 b/source/unres/MCM_MD.f90 index afb31bb..aa3f3fe 100644 --- a/source/unres/MCM_MD.f90 +++ b/source/unres/MCM_MD.f90 @@ -1034,8 +1034,8 @@ use energy_data use geometry_data - use MPI_data, only:ifinish,nctasks,WhatsUp,MyID - use control_data, only:refstr,MaxProcs + use MPI_data, only:ifinish,nctasks,WhatsUp,MyID,NProcs + use control_data, only:refstr !,MaxProcs use io_base use control, only:tcpu,ovrtim use regularize_, only:fitsq @@ -1067,12 +1067,12 @@ real(kind=8) :: przes(3),obr(3,3) real(kind=8),dimension(6*nres) :: varold !(maxvar) (maxvar=6*maxres) logical :: non_conv - integer,dimension(-1:MaxMoveType+1,0:MaxProcs-1) :: moves1,moves_acc1 !(-1:MaxMoveType+1,0:MaxProcs-1) + integer,dimension(-1:MaxMoveType+1,0:NProcs-1) :: moves1,moves_acc1 !(-1:MaxMoveType+1,0:MaxProcs-1) #ifdef MPL - real(kind=8) :: etot_temp,etot_all(0:MaxProcs) + real(kind=8) :: etot_temp,etot_all(0:NProcs) !(0:MaxProcs) external d_vadd,d_vmin,d_vmax real(kind=8),dimension(-max_ene:max_ene) :: entropy1,nhist1 - integer,dimension(nres*(MaxProcs+1)) :: nbond_move1,nbond_acc1 + integer,dimension(nres*(NProcs+1)) :: nbond_move1,nbond_acc1 !(nres*(MaxProcs+1)) integer,dimension(2) :: itemp #endif real(kind=8),dimension(6*nres) :: var_lowest !(maxvar) (maxvar=6*maxres) diff --git a/source/unres/MREMD.f90 b/source/unres/MREMD.f90 index 92a1178..ef6ac04 100644 --- a/source/unres/MREMD.f90 +++ b/source/unres/MREMD.f90 @@ -7,7 +7,7 @@ use remd_data use geometry_data use energy_data - use control_data, only:maxprocs +! use control_data, only:maxprocs use MDyn implicit none @@ -82,21 +82,22 @@ integer :: ERRCODE real(kind=8),dimension(3) :: L,vcm real(kind=8) :: energia(0:n_ene) - real(kind=8) :: remd_t_bath(maxprocs) - integer :: iremd_iset(maxprocs) - integer(kind=2) :: i_index(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) - real(kind=8) :: remd_ene(0:n_ene+4,maxprocs) - integer :: iremd_acc(maxprocs),iremd_tot(maxprocs) - integer :: iremd_acc_usa(maxprocs),iremd_tot_usa(maxprocs) + real(kind=8) :: remd_t_bath(Nprocs) !(maxprocs) + integer :: iremd_iset(Nprocs) !(maxprocs) + integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200) +! (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) + real(kind=8) :: remd_ene(0:n_ene+4,Nprocs) !(0:n_ene+4,maxprocs) + integer :: iremd_acc(Nprocs),iremd_tot(Nprocs) !(maxprocs) + integer :: iremd_acc_usa(Nprocs),iremd_tot_usa(Nprocs) !(maxprocs) integer :: rstcount !el ilen, !el external ilen character(len=50) :: tytul !el common /gucio/ cm integer :: itime !old integer nup(0:maxprocs),ndown(0:maxprocs) - integer :: rep2i(0:maxprocs),ireqi(maxprocs) - integer :: icache_all(maxprocs) - integer :: status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,maxprocs) + integer :: rep2i(0:Nprocs),ireqi(Nprocs) !(maxprocs) + integer :: icache_all(Nprocs) !(maxprocs) + integer :: status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,Nprocs)! (MPI_STATUS_SIZE,maxprocs) logical :: synflag, end_of_run, file_exist = .false.!, ovrtim real(kind=8) :: delta,time00,time01,time001,time02,time03,time04,& @@ -1333,7 +1334,8 @@ real(kind=4) :: r_d(3,2*nres) real(kind=4) :: t5_restart1(5) integer :: iret,itmp - integer(kind=2) :: i_index(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) + integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200) + !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) !el common /przechowalnia/ d_restart1,d_restart2 integer :: i,j,il,il1,ierr,ixdrf @@ -1511,9 +1513,9 @@ real(kind=4) :: xcoord(3,2*nres+2),prec real(kind=4) :: r_qfrag(50),r_qpair(100) real(kind=4) :: r_utheta(50),r_ugamma(100),r_uscdiff(100) - real(kind=4) :: p_qfrag(50*maxprocs),p_qpair(100*maxprocs) - real(kind=4) :: p_utheta(50*maxprocs),p_ugamma(100*maxprocs),& - p_uscdiff(100*maxprocs) + real(kind=4) :: p_qfrag(50*Nprocs),p_qpair(100*Nprocs) !(100*maxprocs) + real(kind=4) :: p_utheta(50*Nprocs),p_ugamma(100*Nprocs),& + p_uscdiff(100*Nprocs) !(100*maxprocs) !el real(kind=4) :: p_c(3,(nres2+2)*maxprocs) real(kind=4) :: r_c(3,2*nres+2) !el common /przechowalnia/ p_c @@ -1743,7 +1745,8 @@ ! include 'COMMON.INTERACT' !el real(kind=4) :: d_restart1(3,2*nres*maxprocs) real(kind=4) :: r_d(3,2*nres),t5_restart1(5) - integer(kind=2) :: i_index(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) + integer(kind=2) :: i_index(Nprocs/4,Nprocs/20,Nprocs/200,Nprocs/200) + !(maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) !el common /przechowalnia/ d_restart1 integer :: i,j,il,il1,ierr,itmp,iret,ixdrf diff --git a/source/unres/cinfo.f90 b/source/unres/cinfo.f90 index 6e9b6c8..bef6c1b 100644 --- a/source/unres/cinfo.f90 +++ b/source/unres/cinfo.f90 @@ -1,11 +1,11 @@ ! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -! 0 40376 83 +! 0 40376 87 subroutine cinfo ! include 'COMMON.IOUNITS' use io_units write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40376 build 83' - write(iout,*)'compiled Thu Apr 20 14:26:12 2017' + write(iout,*)'Version 0.40376 build 87' + write(iout,*)'compiled Thu Apr 20 16:46:25 2017' write(iout,*)'compiled by emilial@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-124-generic ' diff --git a/source/unres/data/control_data.f90 b/source/unres/data/control_data.f90 index 7f0dc87..1e2bbf9 100644 --- a/source/unres/data/control_data.f90 +++ b/source/unres/data/control_data.f90 @@ -85,7 +85,7 @@ integer,parameter :: MaxMoveType = 4 !----------------------------------------------------------------------------- ! Max. number of processors. - integer,parameter :: maxprocs=2048 +! integer,parameter :: maxprocs=2048 !el integer,parameter :: maxprocs=4200 !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- diff --git a/source/unres/muca_md.f90 b/source/unres/muca_md.f90 index 79189a2..b490c4f 100644 --- a/source/unres/muca_md.f90 +++ b/source/unres/muca_md.f90 @@ -237,7 +237,7 @@ !----------------------------------------------------------------------------- subroutine read_muca - use control_data, only: modecalc,maxprocs + use control_data, only: modecalc !,maxprocs use MD_data use REMD_data use MPI_data @@ -252,7 +252,7 @@ real(kind=8) :: yp1,ypn,yp,x,y,muca_ene !,muca_factor !el local variable real(kind=8) :: emuca_alloc(4*maxres),nemuca_alloc(4*maxres) - integer(kind=2) :: i2rep_alloc(0:maxprocs) + integer(kind=2) :: i2rep_alloc(0:Nprocs) !(0:maxprocs) integer :: i,k,j ! real(kind=8) :: var,ene @@ -325,7 +325,7 @@ !----------------------------------------------------------------------------- subroutine print_muca - use control_data, only: modecalc,mucadyn,maxprocs + use control_data, only: modecalc,mucadyn !,maxprocs use MD_data use REMD_data use MPI_data @@ -338,7 +338,7 @@ ! include 'COMMON.SETUP' ! include 'COMMON.IOUNITS' real(kind=8) :: yp1,ypn,yp,x,y !,muca_ene,muca_factor - real(kind=8) :: dummy(maxprocs) + real(kind=8) :: dummy(Nprocs) !(maxprocs) !el local variables integer :: i,j,k diff --git a/source/wham/cinfo.f90 b/source/wham/cinfo.f90 index 0c2ecac..f54feea 100644 --- a/source/wham/cinfo.f90 +++ b/source/wham/cinfo.f90 @@ -1,11 +1,11 @@ ! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -! 0 0 1265 +! 0 0 1267 subroutine cinfo ! include 'COMMON.IOUNITS' use IO_UNITS write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 1265' - write(iout,*)'compiled Thu Apr 20 14:48:48 2017' + write(iout,*)'Version 0.0 build 1267' + write(iout,*)'compiled Thu Apr 20 16:48:13 2017' write(iout,*)'compiled by emilial@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-124-generic '