From 2204fd7a31bc8597a3e2d53ea4bc8bf48aaa0d74 Mon Sep 17 00:00:00 2001 From: Tjerk Straatsma Date: Tue, 6 Nov 2001 15:49:50 +0000 Subject: [PATCH] bug fix --- src/nwmd/md_common.fh | 6 +++--- src/nwmd/md_input.F | 15 +++++++++++---- src/nwmd/md_start.F | 20 ++++++++++++++------ 3 files changed, 28 insertions(+), 13 deletions(-) diff --git a/src/nwmd/md_common.fh b/src/nwmd/md_common.fh index 49efb93c34..4ae18f8f46 100644 --- a/src/nwmd/md_common.fh +++ b/src/nwmd/md_common.fh @@ -1,5 +1,5 @@ c -c $Id: md_common.fh,v 1.46 2001-10-11 18:55:39 d3j191 Exp $ +c $Id: md_common.fh,v 1.47 2001-11-06 15:49:50 d3j191 Exp $ c c parameters c @@ -140,7 +140,7 @@ c + idevel,ndaver,npbtyp,nbxtyp,nflong,lstype,lendis,lenhis,numrdf, + lwtype,ndistr,lbpair,noshak,numfix,isdit,icgit,npmf,icentr, + irun,iequi,idacq,iguide,nopack,idscb(10),mbbreq,ioload,iprof, - + isload,ncoll,inp_ptr + + isload,ncoll,ipopt,inp_ptr common/md_inp/ptol,rshort,rlong,stime,tstep,elam,ddacq,edacq, + fdacq,weight,facapp,dgscl,dgref,ddgscl,ssshft,dx0sd,dxmsd, + dxsdmx,dx0cg,dxcgmx,tlwsha,tlssha,rrdf,rdip,rkirk,prsext,prsrlx, @@ -169,7 +169,7 @@ c + idevel,ndaver,npbtyp,nbxtyp,nflong,lstype,lendis,lenhis,numrdf, + lwtype,ndistr,lbpair,noshak,numfix,isdit,icgit,npmf,icentr, + irun,iequi,idacq,iguide,nopack,idscb,mbbreq,ioload,iprof, - + isload,ncoll,inp_ptr + + isload,ncoll,ipopt,inp_ptr c logical lfirst,llong,ltwin,lpbc,lpair,lqmd,lqmmm,lserver, + lpert2,lpert3,lxw,lvw,lxs,lvs,lpack,lequi diff --git a/src/nwmd/md_input.F b/src/nwmd/md_input.F index da4c3bb09b..89d2b726ed 100644 --- a/src/nwmd/md_input.F +++ b/src/nwmd/md_input.F @@ -1,6 +1,6 @@ subroutine md_input(irtdb) c -c $Id: md_input.F,v 1.44 2001-10-11 18:55:39 d3j191 Exp $ +c $Id: md_input.F,v 1.45 2001-11-06 15:49:50 d3j191 Exp $ c implicit none c @@ -30,7 +30,7 @@ c integer ndistr,ndaver,idevel,itime(500),nftime,idtime,nfdrss integer itload,ihess,latom,icomm,nfanal,iport,iguide,icentr integer mbbreq,nfwcoo,nfwvel,ioload,iprof,isload,icntrl,istart - integer ifidi,ncoll + integer ifidi,ncoll,ipopt real*8 dx0sd,dxsdmx,dxmsd,dx0cg,dxcgmx,dxmcg,edacq,fdacq,ddacq real*8 delta,stime,tstep,prsext,prsrlx,compr,tmpext,tmprlx real*8 tmsrlx,tgauss,rshort,rlong,ptol,tlwsha,tlssha,factld @@ -75,6 +75,7 @@ c mdacq=1000 ldacq=500 ipscal=0 + ipopt=0 itscal=0 nfgaus=0 ipolt=0 @@ -524,8 +525,12 @@ c ipscal=2 goto 250 endif - if(inp_compare(.false.,'noz',item)) then - ipscal=-iabs(ipscal) + if(inp_compare(.false.,'xy',item)) then + ipopt=12 + goto 250 + endif + if(inp_compare(.false.,'z',item)) then + ipopt=3 goto 250 endif goto 3 @@ -1402,6 +1407,8 @@ c if(.not.rtdb_put(irtdb,'md:iapprx',mt_int,1,iapprx)) + call errquit('md_input: rtdb_put failed',0) if(.not.rtdb_put(irtdb,'md:ipscal',mt_int,1,ipscal)) + + call errquit('md_input: rtdb_put failed',0) + if(.not.rtdb_put(irtdb,'md:ipopt',mt_int,1,ipopt)) + call errquit('md_input: rtdb_put failed',0) if(.not.rtdb_put(irtdb,'md:itscal',mt_int,1,itscal)) + call errquit('md_input: rtdb_put failed',0) diff --git a/src/nwmd/md_start.F b/src/nwmd/md_start.F index 1d21e412a3..ee7706d8fd 100644 --- a/src/nwmd/md_start.F +++ b/src/nwmd/md_start.F @@ -1,6 +1,6 @@ subroutine md_start c -c $Id: md_start.F,v 1.101 2001-11-02 16:06:14 d3j191 Exp $ +c $Id: md_start.F,v 1.102 2001-11-06 15:49:50 d3j191 Exp $ c implicit none c @@ -41,7 +41,8 @@ c + mdalgo,npbtyp,nbxtyp,rshort,rlong,rqmmm,box, + ipme,morder,ngx,ngy,ngz,nodpme,pmetol, + tstep,tlwsha,mshitw,mshits,noshak, - + iqmmm,ipolt,itscal,ipscal,tmpext,prsext,tmprlx,tmsrlx,prsrlx, + + iqmmm,ipolt,itscal,ipscal,ipopt,tmpext,prsext, + + tmprlx,tmsrlx,prsrlx, + 0,temp,tempw,temps,compr,ntype,iset,isetp1,isetp2, + issscl,delta,nfanal,lpbc,npgdec,xfield,xfvect,xffreq, + npener,icntrl) @@ -537,6 +538,7 @@ c c constant p c ipscal=0 + ipopt=0 prsext=1.025d5 prsrlx=0.5d0 compr=4.53d-10 @@ -691,6 +693,8 @@ c if(.not.rtdb_get(irtdb,'md:nacfl',mt_int,1,nacfl)) + call errquit('md_rtdbin: rtdb_get failed',23) if(.not.rtdb_get(irtdb,'md:ipscal',mt_int,1,ipscal)) + + call errquit('md_rtdbin: rtdb_get failed',24) + if(.not.rtdb_get(irtdb,'md:ipopt',mt_int,1,ipopt)) + call errquit('md_rtdbin: rtdb_get failed',24) if(.not.rtdb_get(irtdb,'md:itscal',mt_int,1,itscal)) + call errquit('md_rtdbin: rtdb_get failed',25) @@ -1383,6 +1387,10 @@ c 1023 format(' Isobaric ensemble external pressure ',1pe12.5,' Pa',/, + ' Pressure relaxation time ',0pf12.6,' ps',/, + ' Compressebility ',1pe12.5,' m**2/N') + if(ipopt.eq.12) write(lfnout,2023) + 2023 format(' Pressure scaling in x and y only') + if(ipopt.eq.3) write(lfnout,3023) + 3023 format(' Pressure scaling in z only') endif if(iguide.gt.0) then write(lfnout,1038) fguide,tguide @@ -1531,8 +1539,8 @@ c read(lfn,1005) mshitw,tlwsha read(lfn,1005) mshits,tlssha 1005 format(i7,f12.6) - read(lfn,1006) ipscal,prsext,prsrlx,compr - 1006 format(i5,e12.5,f12.6,e12.5) + read(lfn,1006) ipscal,prsext,prsrlx,compr,ipopt + 1006 format(i5,e12.5,f12.6,e12.5,i5) read(lfn,1007) itscal,tmpext1,tmprlx,tmsrlx,tmpext2, + tann1,tann2 1007 format(i5,6f12.6) @@ -1594,8 +1602,8 @@ c write(lfn,1005) mshitw,tlwsha write(lfn,1005) mshits,tlssha 1005 format(i7,f12.6) - write(lfn,1006) ipscal,prsext,prsrlx,compr - 1006 format(i5,e12.5,f12.6,e12.5) + write(lfn,1006) ipscal,prsext,prsrlx,compr,ipopt + 1006 format(i5,e12.5,f12.6,e12.5,i5) write(lfn,1007) itscal,tmpext1,tmprlx,tmsrlx,tmpext2, + tann1,tann2 1007 format(i5,6f12.6)