X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_split-sep.F;h=f16bc1bd90a0c249047c5182848604bd3a433459;hb=946fab962642f90563ed751be8d845abc23f7457;hp=1b033a5a06204f85137a4895b69b46b3260b948e;hpb=5836ecdab5a8b95f079bbf6e07374dee3fce8a26;p=unres.git diff --git a/source/unres/src-HCD-5D/energy_split-sep.F b/source/unres/src-HCD-5D/energy_split-sep.F index 1b033a5..f16bc1b 100644 --- a/source/unres/src-HCD-5D/energy_split-sep.F +++ b/source/unres/src-HCD-5D/energy_split-sep.F @@ -127,7 +127,17 @@ c write (iout,*) 'Processor',myrank, c & ' calling etotal_short ipot=',ipot c call flush(iout) c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct + if (nfgtasks.gt.1) then + call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR) + endif + if (mod(itime_mat,imatupdate).eq.0) then + call make_SCp_inter_list + call make_SCSC_inter_list + call make_pp_inter_list + call make_pp_vdw_inter_list + endif #endif + cd print *,'nnt=',nnt,' nct=',nct C C Compute the side-chain and electrostatic interaction energy