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Merge pull request #853 from edoapra/hotfix/release-7-2-0

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bug fix for reading the topology file when using large solvents
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NWChem: Open Source High-Performance Computational Chemistry 2023-08-18 16:42:09 -07:00 • committed by GitHub
commit 8352de6a5f
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1 changed files with 20 additions and 9 deletions
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29
src/space/sp_init.F
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@ -659,7 +659,12 @@ c
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 @@ c
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',/)