From: Emilia Lubecka Date: Thu, 15 Dec 2016 12:22:15 +0000 (+0100) Subject: popr. tab w sum_gradient X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=da7cb646f5dae1220a85ea1473affef174d32243;p=unres4.git popr. tab w sum_gradient --- diff --git a/source/cluster/clust_data.f90 b/source/cluster/clust_data.f90 index 7779f93..2fdba69 100644 --- a/source/cluster/clust_data.f90 +++ b/source/cluster/clust_data.f90 @@ -7,7 +7,7 @@ ! Max. number of conformations in the data set. ! integer,PARAMETER :: MAXCONF=13000 - integer,parameter :: maxstr_proc=maxconf/2 + integer,parameter :: maxstr_proc=maxconf ! ! Max. number of "distances" between conformations. ! diff --git a/source/unres/energy.f90 b/source/unres/energy.f90 index e25c098..6bb718a 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -9051,12 +9051,12 @@ #endif #ifdef MPI include 'mpif.h' -!el#endif +#endif real(kind=8),dimension(3,nres) :: gradbufc,gradbufx,gradbufc_sum,& gloc_scbuf !(3,maxres) real(kind=8),dimension(4*nres) :: glocbuf !(4*maxres) -#endif +!#endif !el local variables integer :: i,j,k,ierror,ierr real(kind=8) :: gvdwc_norm,gvdwc_scp_norm,gelc_norm,gvdwpp_norm,&