version 6

changes.txt

@@ -1,38 +1,68 @@
-This file contains information on OpenCalphad (OC) version 5 and earlier
+This file contains information on OpenCalphad (OC) version 6 and earlier
 
-For general information please read the readme-general.pdf 
+For general information please read the intro-OC6.pdf and the
+OC6-macros.pdf.
 
-The installation and use of OC requires some general knowledge about
-compilation and linking of software.  If you are not familiar with
-such procedures please ask a local guru.  We who are providing this
-software do not have time to answer such questions.  
-
-If you want a thermodynamic software that can install itself and which
-does not require any understanding of thermodynamics please contact a
-commercial vendor.
+The installation of OC on Windows is now fully automatic including an
+introduction, on-line help and macro examples.  On Linux, MacOS and
+other OS the installation requires some general knowledge about
+compiling and linking of software.  There is an installation manual
+(and video on You Tube) but if you are not familiar with such
+procedures please ask a local guru for help.  We who are providing
+this software do not have time to answer such questions.
 
 In the list below the most recent changes come first.
 
+************************
+* This is OC version 6 *
+************************
+
+2020.04.14 OC version 6.001: The Coronavirus epidemy is changing the
+world as we know it.
+
+An automatic installation of OC6 for Windows is now available on the
+opencalphad.org website.  This creates the directories and the OCHOME
+environment variable and installs the executable, on-line help files,
+macro files, the macro manual and an intoductary text.  Many thanks to
+Chunhui for the help with his.  The macro manual and the informative
+text has been updated.
+
+The calculation of invariant equilibria for isopleths was added in the
+previous version but the handling of the many exit lines was not
+elaborated.  This has been improved, for example in map7 and map16,
+but there are still some problems to find the set of fix phases
+defining each line exiting rom the invariant.
+
+I found that "c n" actually called the grid minimizer after the
+iterative calculation if the conditions did not allow using the grid
+minimizer initially.  Now "c n" never call the grid minimizer.
+
+I have also fixed that the STEP command can handle invariant
+equilibria, previously it stopped there because it is necessary to add
+and remove a phase at the same node.  Now it should discover by itself
+which phases to exchange.  As always step and map are fragile and may
+require several startpoints to be complete.
+
 ************************************************************************
-*              This is a prerelease of OC version 6                    *
+* This is a prerelease of OC version 6 *
 ************************************************************************
 
 2020.03.15 OC version 6.000: Note the linkpara and Makefiles are
 changed to use the name oc6p for the executable.  I will update the
 "stable" version on http://www.opencalphad.org soon.  The handling of
 isopleth diagrams has improved and now I have added colors to the
-lines, indicating which phase which haz zero amount, i.e. becomes
-stable along the line.  The isopleth invariants are now calculated
-correctly but there are still problems generating the correct set of
-stable phases at the exit lines from the invariants.  There is a new
-macro, map16, featuring an isothermal invariant in the C-Cr-Fe system.
-Macros 6 and 7 also features the colors but there are several
-incmplete or missing lines.
-
-I will add automatic start points for phase diagram mapping but one
+lines, indicating which phase has zero amount, i.e. becomes stable
+along the line.  The isopleth invariants are now calculated correctly
+but there are still problems generating the correct set of stable
+phases at the exit lines from the invariants.  There is a new macro,
+map16, featuring an isothermal invariant in the C-Cr-Fe system.
+Macros 6 and 7 also features the colors but there are some incomplete
+or missing lines.
+
+I intend add automatic start points for phase diagram mapping but one
 problem is that sometimes metastable lines are calculated.  There are
-also numerical problems when following a line and some line may end in
-the middle of nowhere.  A complete diagram may require several
+also numerical problems when following a line and some lines may end
+in the middle of nowhere.  A complete diagram may require several
 independent start points but such a routine may generate lines
 representing metastable equilibria.
 

macros/all.OCM

@@ -183,16 +183,16 @@ mac ./map16
 mac ./map17
 
 @$ *********************************************************
-@$ Calculation for 20 elements and 191 phases using COST507
+@$ Testing the UNIQUAC model
 @& *********************************************************
 
-mac ./allcost
+mac ./uniquac
 
 @$ *********************************************************
-@$ Testing the UNIQUAC model
+@$ Calculation for 20 elements and 191 phases using COST507
 @& *********************************************************
 
-mac ./uniquac
+mac ./allcost
 
 @$ *********************************************************
 @$ Calculating 21 equilibria in parallel

macros/step1.OCM

@@ -32,7 +32,9 @@ set c t=1200 p=1e5 n=1 w(c)=.009 w(cr)=.045, w(mo)=.1,w(si)=.001 w(v)=.009
 
 @$ Enter a composition set for the MC carbide (FCC)
 @$ This is convenient to specify an additional pre/suffix 
-amend phase fcc comp_set y MC ,
+amend phase fcc comp_set y
+MC
+
 NONE
 <.1
 NONE

minimizer/matsmin.F90

@@ -51,7 +51,11 @@ MODULE liboceqplus
 ! BITS in meqrec status word
 ! MMQUIET means no output for the equilibrium calculation
 ! MMNOSTARTVAL means grid minimizer not called at start
-  integer, parameter :: MMQUIET=0, MMNOSTARTVAL=1
+  integer, parameter :: MMQUIET=0, MMNOSTARTVAL=1,MMSTEPINV=2
+! NOTE in calceq7 status word is set to zero if more bits used because
+! it seemed to have an arbitrary value and it created problems in macro map7
+! I have now correceted the main reason (creating linehead records in SMP)
+! but I kept this check
 !
 !\begin{verbatim}
   TYPE meq_phase
@@ -146,7 +150,7 @@ MODULE liboceqplus
 !\begin{verbatim}
   TYPE map_fixph
 ! provides information about phase sets for each line during mapping
-     integer nfixph,nstabph
+     integer nfixph,nstabph,status
      type(gtp_phasetuple), dimension(:), allocatable :: fixph
      type(gtp_phasetuple), dimension(:), allocatable :: stableph
 ! most likely some of these variables are redundant stable_phr added 2020.03.05
@@ -156,6 +160,7 @@ MODULE liboceqplus
      double precision, dimension(:), allocatable :: fixphamap
   end TYPE map_fixph
 !\end{verbatim}
+! declared as mapfix in call to calceq7 and some other routines
 !
 ! Added for debugging converge problems
   TYPE meqdebug
@@ -254,7 +259,8 @@ subroutine calceq2(mode,ceq)
 ! For example to ensure a fcc-carbonitrides is always the same compset.
        ij=1
 ! if meqrec%status indicate no initial startvalues set ij<0 to indicate test
-       if(btest(meqrec%status,MMNOSTARTVAL)) ij=-ij
+! DO not test if mode=0
+       if(mode.ne.0 .and. btest(meqrec%status,MMNOSTARTVAL)) ij=-ij
 ! OC went into a loop for a complex alloy calcumation here (once long ago ...)
 !       write(*,*)'MM calling todo_after: 2',&
 !            btest(meqrec%status,MMNOSTARTVAL),mode
@@ -322,7 +328,7 @@ subroutine calceq3(mode,confirm,ceq)
 ! For example to ensure a fcc-carbonitrides is always the same compset.
        ij=1
 ! if meqrec%status indicate no initial startvalues set ij<0 to indicate test
-       if(btest(meqrec%status,MMNOSTARTVAL)) ij=-ij
+       if(mode.ne.0 .and. btest(meqrec%status,MMNOSTARTVAL)) ij=-ij
 !       write(*,*)'MM Calling todo_after calceq3'
        call todo_after_found_equilibrium(ij,addtuple,ceq)
        if(gx%bmperr.eq.4358) then
@@ -393,7 +399,14 @@ subroutine calceq7(mode,meqrec,mapfix,ceq)
     ntup=nooftup()
 !    write(*,*)'MM in calceq7',ntup
     ycond=.FALSE.
-    meqrec%status=0
+!    if(btest(meqrec%status,MMSTEPINV)) then
+! this is the problem with map7? only bit 0 and 1 are used!!
+!       write(*,'(a,z8)')'MM warning **** eqcalc7 meqrec%status: ',&
+!            meqrec%status,' reset'
+!       meqrec%status=0
+!       meqrec%status may be set by STEPMAPPLOT to indicate 
+!       write(*,*)'MM calceq7 meqrec%status: ',meqrec%status,meqrec%nstph
+!    endif
     if(btest(globaldata%status,GSSILENT)) &
          meqrec%status=ibset(meqrec%status,MMQUIET)
     if(ocv()) write(*,*)"Entering calceq7",mode
@@ -442,7 +455,8 @@ subroutine calceq7(mode,meqrec,mapfix,ceq)
 !               gx%bmperr.eq.4174 .or. &
 !               (gx%bmperr.ge.4176 .and. gx%bmperr.le.4185)) goto 1000
 ! if mode=0 we should not use grid minimizer
-          if(mode.ne.0 .or. .not.btest(meqrec%status,MMQUIET)) &
+!          if(mode.ne.0 .or. .not.btest(meqrec%status,MMQUIET)) &
+          if(mode.ne.0 .and. .not.btest(meqrec%status,MMQUIET)) &
                write(*,9)
 9         format('Warning: global minimizer cannot be used for the current',&
                ' set of conditions')
@@ -867,8 +881,14 @@ subroutine calceq7(mode,meqrec,mapfix,ceq)
        meqrec%icsl(meqrec%nv)=meqrec%fixph(2,mjj)
        meqrec%aphl(meqrec%nv)=meqrec%fixpham(mjj)
     enddo addfixph
-!------------------------------- special for mapping
-    if(allocated(mapfix)) then
+!------------------------------- special for mapping and STEP
+    mapfixdata: if(allocated(mapfix)) then
+! for step only the status word is used to indicate an invarant node
+!       if(mapfix%nfixph.eq.0) then
+!          if(btest(mapfix,STEPINVARIANT)) then
+!             exit mapfixdata
+!          endif
+!       endif
 ! the stable and fix phases copied from mapfix record.
        do ij=1,meqrec%nv
           meqrec%iphl(ij)=0
@@ -909,7 +929,19 @@ subroutine calceq7(mode,meqrec,mapfix,ceq)
 !            mapfix%stableph(1)%ixphase,mapfix%stableph(1)%compset,&
 !            mapfix%stablepham(1)
 64     format(a,i3,2i5,1pe12.4)
-    endif
+!    elseif(formap) then
+! mapfixrecord not allocated for STEP calculations
+! this dis not work for handling invariant nodes for STEP
+!       write(*,*)'MM calceq7 formap MMSTEPINV:',btest(meqrec%status,MMSTEPINV)
+!       if(btest(meqrec%status,MMSTEPINV)) then
+! The line start at an invariant node for a STEP calculation, 
+!          write(*,*)'MM invariant node with phases: ',meqrec%nstph
+!          do jj=1,meqrec%nstph
+!             jq=meqrec%stphl(jj)
+!             write(*,*)'MM stable: ',jj,jq,meqrec%phr(jq)%curd%amfu
+!          enddo
+!       endif
+    endif mapfixdata
 !------------------------------- 
 ! zero start of link to phases set temporarily dormant ....
     meqrec%dormlink=0
@@ -952,10 +984,10 @@ subroutine calceq7(mode,meqrec,mapfix,ceq)
        call sumprops(props,ceq)
        if(gx%bmperr.ne.0) then
           write(*,*)'Convergence error, check your conditions are reasonable'
-       elseif(props(4).gt.10 .and. &
+       elseif(props(4).gt.1.0D1 .and. &
             .not.(saverr.eq.4210 .or. saverr.eq.4364)) then
-          write(*,*)'Convergence error: *** REDUCE THE SIZE OF YOUR SYSTEM!',&
-               saverr
+          write(*,'(a,a,i5,1pe12.4)')'Convergence error, maybe reduce ',&
+               'the size of your system!',saverr,props(4)
        endif
        gx%bmperr=saverr
     endif
@@ -1071,6 +1103,7 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
 ! new: -4 hidden, -3 suspended, -2 dormant, -1,0,1 entered, 2 fixed
           if(zap.ge.PHDORM) then
              mph=mph+1
+! this iph is the index in the phlista record
              meqrec%phr(mph)%iph=iph
              meqrec%phr(mph)%ics=ics
 ! compare with these the first time a phase wants to be added or removed
@@ -1272,7 +1305,8 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
 !                  addremloop(iadd,2),addremloop(iadd,3)
           endif
           if(addremloop(iadd,2).gt.5) then
-             write(*,'(a,2i4,"#",i1)')'MM Removing phase: ',iadd,&
+             if(.not.btest(meqrec%status,MMQUIET)) &
+                  write(*,'(a,2i4,"#",i1)')'MM Removing phase: ',iadd,&
                   meqrec%phr(iadd)%iph,meqrec%phr(iadd)%ics
              meqrec%phr(iadd)%phasestatus=PHDORM
              meqrec%phr(iadd)%curd%phstate=PHDORM
@@ -1361,7 +1395,29 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
              phnames='-'
              call get_phasetup_name(tuprem,phnames(2:))
           endif
-          if(formap) then
+          addph: if(formap) then
+!             if(btest(meqrec%status,MMSTEPINV)) then
+! This did not work to handle invariants during STEP
+! we are exiting an invariant node for a STEP calculation, allow phase change
+! meq_sameset wants to ADD a phase, instead remove the last stable phase
+!                write(*,*)'MM meq_phaseset invariant node',meqrec%noofits,iadd
+!                do jj=1,meqrec%nstph
+!                   irem=meqrec%stphl(jj)
+!                   if(iadd.eq.0 .and. &
+!                        meqrec%phr(irem)%curd%amfu.eq.zero) then
+!                      meqrec%phr(irem)%curd%amfu=1.0D-1
+!                   endif
+!                   write(*,*)'MM stable: ',jj,irem,meqrec%phr(irem)%curd%amfu
+!                enddo
+!                if(iadd.gt.0 .and. meqrec%nstph.gt.1) then
+!                   meqrec%nstph=meqrec%nstph-1
+!                   meqrec%phr(irem)%curd%amfu=zero
+!                   write(*,*)'MM ignore adding ',iadd,' but remove ',irem
+!                   iadd=0
+!                   goto 200
+!                endif
+!                exit addph
+!             endif
 ! This can be too strong, we can have a tie-line betwen two stoichiometric
 ! phases, i.e. a new phase appears at first attempt to step in two-phase region.
 ! UNFINISHED handling of many exceptions during mapping 
@@ -1395,15 +1451,8 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
                   write(*,281)meqrec%noofits,trim(phnames)
 281          format('Phase change iteration: ',i5,2x,a)
 #endif
-          endif
+          endif addph
        endif
-!       if(formap) then
-! when called during mapping the set of phases must not change!
-!          if(ocv()) write(*,*)'Phase change not allowed',ceq%tpval(1)
-! Phase change not allowed due to step/map constraints
-! step/map should handle this by creating a node point
-!          gx%bmperr=4210; goto 1000
-!       endif
     endif
 222 continue
     remove: if(irem.gt.0) then
@@ -1662,11 +1711,13 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
           write(*,*)'MM cannot find phasetup name: ',jj,kk,gx%bmperr
           gx%bmperr=0
        endif
-       if(meqrec%phr(jj)%curd%dgm.gt.zero) then
-          write(*,1220)jj,kk,trim(phnames),meqrec%phr(jj)%curd%dgm
-1220      format('Restoring phase:  ',2i5,2x,a,5x,1pe12.4)
-       else
-          write(*,1220)jj,kk,trim(phnames)
+       if(.not.btest(meqrec%status,MMQUIET)) then
+          if(meqrec%phr(jj)%curd%dgm.gt.zero) then
+             write(*,1220)jj,kk,trim(phnames),meqrec%phr(jj)%curd%dgm
+1220         format('MM Restoring phase:  ',2i5,2x,a,5x,1pe12.4)
+          else
+             write(*,1220)jj,kk,trim(phnames)
+          endif
        endif
        if(meqrec%phr(jj)%curd%dgm.gt.1.0D-2) jph=jj
 ! do I have two places for suspendeded ?? YES!!
@@ -1677,7 +1728,8 @@ subroutine meq_phaseset(meqrec,formap,mapfix,ceq)
        goto 1200
     endif
     if(jph.gt.0) then
-       write(*,*)' *** Warning, a restored phase wants to be stable:',jph
+       if(.not.btest(meqrec%status,MMQUIET)) &
+            write(*,*)'MM warning, a restored phase wants to be stable:',jph
        gx%bmperr=4363
     endif
 ! we may already have had an error ...
@@ -7685,6 +7737,8 @@ subroutine meq_state_var_dot_derivative(svr1,svr2,value,ceq)
        write(*,*)'MM Allocation error 48: ',errall
        gx%bmperr=4370; goto 1000
     endif
+! problems with map7 ???
+    meqrec1%status=0
     meqrec=>meqrec1
 !    write(*,88)'MM calling initiate_meqrec',svr2%statevarid,ceq%eqno
 88  format(a,2i4)
@@ -10378,7 +10432,7 @@ recursive subroutine two_stoich_same_comp(irem,iadd,mapx,meqrec,inmap,ceq)
 ! How to check if I should use this routine? Only 2 components?
 ! If we have an activity condition one could have 3 components ....
        write(*,*)'MM This routine should  be used only when tie-lines in plane'
-       goto 1000
+       gx%bmperr=4399; goto 1000
     endif
 !    call get_state_var_value('X(O) ',value,phases,ceq)
 !    write(*,806)meqrec%fixph(1,1),meqrec%fixph(2,1),mapx,iadd,value

models/gtp3.F90

@@ -929,6 +929,7 @@ MODULE GENERAL_THERMODYNAMIC_PACKAGE
 ! TPVALUE     set if evaluated only explicitly (keeping its value)
 ! TPEXPORT    set if value should be exported to symbol
 ! TPIMPORT    set if value should be imported from symbol (only for constants)
+! TPINTEIN    set if value should always be calculated
   integer, parameter :: &
        TPCONST=0,    TPOPTCON=1,   TPNOTENT=2,    TPVALUE=3, &
        TPEXPORT=4,   TPIMPORT=5