fixed issue with output of molalities of organics and water

Author: andizuend

FortranCode/AIOMFAC_inout.f90

@@ -159,7 +159,7 @@ subroutine AIOMFAC_inout(inputconc, xinputtype, TKelvin, nspecies, outputvars, o
         outnames(nc) = "comp_no_"//trim(cn)
         wtf_cp = wtf(nc)
         xi_cp = X(nc)
-        mi_cp = mrespSalt(nc)               !molality in solvent mixture [mol/(kg solvent mix)]      
+        mi_cp = m_neutral(nc)               !molality in solvent mixture [mol/(kg solvent mix)]       
         actcoeff_cp = actcoeff_n(nc)
         if (wtf(nc) > 0.0_wp) then
             actcoeff_cp = actcoeff_n(nc) 
@@ -230,6 +230,19 @@ subroutine AIOMFAC_inout(inputconc, xinputtype, TKelvin, nspecies, outputvars, o
     outputviscvars(2) = -9999.9999999999_wp
 endif
 
+!!only for debugging checks:
+!block
+!    real(wp),dimension(:),allocatable :: xfrac_from_m
+!    real(wp) :: sum1, sum2, sum3, rel_dev
+!    
+!    xfrac_from_m = outputvars(3,:)/sum(outputvars(3,:))
+!    sum1 = sum(xfrac_from_m)
+!    rel_dev = sum( xfrac_from_m(:)/outputvars(2,:) -1.0_wp )
+!    sum2 = sum(outputvars(2,:))
+!    sum3 = sum(outputvars(1,:))
+!    i = 555 !set breakpoint to check on above values
+!end block
+
 !transfer certain error flags raised during calc.:
 where(.not. errorflag_list)
     errorflag_list = errorflag_clist

FortranCode/maketarget_commands_info_mkmf_Perl.txt

@@ -1,10 +1,9 @@
 # Below is the Terminal command line to produce a Makefile using the Perl script 
 # on a Linux machine (when located in the Fortran code folder).
 
-# Also: on CentOS 7 (i.e. RedHat-based, but not on Debian-based linux), execute the following command first:  
-scl enable devtoolset-7 bash
-or with newer version 10:
-scl enable devtoolset-10 bash
+# Also: on CentOS or RedHat (RHEL) (i.e. RedHat-based, but not on Debian-based linux), execute the following command first:  
+or with newer version 12:
+scl enable gcc-toolset-12 bash
 # this is necessary if otherwise an older gfortran version is used (often version 4.8.5); 
 # with the above command, you get a much more recent gfortran version ( >= 7.x), which is what we need. See also: https://access.redhat.com/documentation/en-us/red_hat_developer_toolset/8/html/user_guide/chap-gcc .