From 6a1406a110fe3ded3c0a9879ab042d030690eee6 Mon Sep 17 00:00:00 2001 From: "Andersen, Amity" Date: Fri, 18 Aug 2023 11:44:45 -0700 Subject: [PATCH] bug fix for reading the topology file when using large solvents --- src/space/sp_init.F | 29 ++++++++++++++++++++--------- 1 file changed, 20 insertions(+), 9 deletions(-) diff --git a/src/space/sp_init.F b/src/space/sp_init.F index 45b0b0be7a..e76298a844 100644 --- a/src/space/sp_init.F +++ b/src/space/sp_init.F @@ -659,7 +659,12 @@ subroutine sp_rdrst(lfnrst,filrst,lfntop,filtop, real*8 boxsiz(maxbox,3) integer ndx(nw),lseq(mseq),isndx(mseq) real*8 temp,tempw,temps -c +c aa from prepar/pre_toprd.F + integer idummy + character*10 slvmdl + character*3 string + character*1 cdummy +c aa character*1 cdum real*8 rdum,cgx,cgy,cgz integer i,j,k,idum,jdum,kdum,number,ncyc,numw @@ -750,20 +755,26 @@ subroutine sp_rdrst(lfnrst,filrst,lfntop,filtop, do 109 i=1,now*(npars+1) read(lfntop,2001,end=9897,err=9898) 109 continue +c aa, adapted from topology prepare code from /prepare/pre_toprd.F if(ntw.gt.0) then - read(lfntop,2004,end=9897,err=9898) - read(lfntop,2004,end=9897,err=9898) + read(lfntop,2004) (idummy,i=1,ntw) + read(lfntop,2004) (idummy,i=1,ntw) 2004 format(11i7) endif if(nnw.gt.0) then - read(lfntop,2005,end=9997,err=9998) - read(lfntop,2005,end=9997,err=9998) + read(lfntop,2005) (idummy,i=1,nnw) + read(lfntop,2005) (idummy,i=1,nnw) 2005 format(11i7) endif - read(lfntop,2001,end=9897,err=9898) - do 204 i=1,npars - read(lfntop,2001,end=9897,err=9898) - 204 continue + if(nwa.gt.0) then + read(lfntop,2006) slvmdl,string + 2006 format(a10,a3) + do 110 i=1,npars + read(lfntop,2007) cdummy + 2007 format(a1) + 110 continue + endif +c aa c write(lfnout,6100) 6100 format(/,' RESTART FILE INFORMATION',/)