update Makefiles for implicit solvent binding free energies

make/Makefile

@@ -63,38 +63,38 @@ APBS_LIBS = -lapbsmainroutines -lapbs -lmaloc -lapbsblas
 ##  Build:     Tinker
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible
-##  Compiler:  GNU gfortran 9.3
+##  Compiler:  GNU gfortran 11.2
 ##  Parallel:  OpenMP
 
-#F77 = gfortran
-#F77FLAGS = -c
-#OPTFLAGS = -Ofast -march=native -fopenmp
+F77 = gfortran
+F77FLAGS = -c
+OPTFLAGS = -Ofast -march=native -fopenmp
 #OPTFLAGS = -Ofast -fopenmp
 #OPTFLAGS = -Og -g -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized
-#LIBDIR = -L. -L$(TINKER_LIBDIR)/linux -Wl,--no-as-needed -ldl
-#LIBS = 
-#LIBFLAGS = -crusv
-#RANLIB = ranlib
-#LINKFLAGS = $(OPTFLAGS) -static-libgcc
-#RENAME = rename_bin
+LIBDIR = -L. -L$(TINKER_LIBDIR)/linux -Wl,--no-as-needed -ldl
+LIBS = 
+LIBFLAGS = -crusv
+RANLIB = ranlib
+LINKFLAGS = $(OPTFLAGS) -static-libgcc
+RENAME = rename_bin
 
 ##  Build:     Tinker
 ##  OS Type:   Apple macOS
 ##  CPU Type:  Intel x86 & Apple Silicon
 ##  Compiler:  GNU gfortran 13.2
 ##  Parallel:  OpenMP
 
-F77 = gfortran
-F77FLAGS = -c
-OPTFLAGS = -Ofast -march=native -fopenmp
+#F77 = gfortran
+#F77FLAGS = -c
+#OPTFLAGS = -Ofast -march=native -fopenmp
 #OPTFLAGS = -Ofast -fopenmp
 #OPTFLAGS = -Og -g -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized
-LIBDIR = -L. -L$(TINKER_LIBDIR)/macos
-LIBS = 
-LIBFLAGS = -crusv
-RANLIB = ranlib -c
-LINKFLAGS = $(OPTFLAGS) -static-libgcc
-RENAME = rename_bin
+#LIBDIR = -L. -L$(TINKER_LIBDIR)/macos
+#LIBS = 
+#LIBFLAGS = -crusv
+#RANLIB = ranlib -c
+#LINKFLAGS = $(OPTFLAGS) -static-libgcc
+#RENAME = rename_bin
 
 ##  Build:     Tinker
 ##  OS Type:   Microsoft Windows 10
@@ -1668,7 +1668,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

make/Makefile-apbs

@@ -63,7 +63,7 @@ APBS_LIBS = -lapbsmainroutines -lapbs -lmaloc -lapbsblas
 ##  Build:     Tinker
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible
-##  Compiler:  GNU gfortran 9.3
+##  Compiler:  GNU gfortran 11.2
 ##  Parallel:  OpenMP
 
 CC = gcc
@@ -1686,7 +1686,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

make/Makefile-ffe-linux

@@ -98,7 +98,7 @@ JAVA_LIBS = -ljvm
 ##  Build:     Tinker
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible
-##  Compiler:  GNU gfortran 9.3
+##  Compiler:  GNU gfortran 11.2
 ##  Parallel:  OpenMP
 
 CC = gcc
@@ -1717,7 +1717,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

make/Makefile-ffe-macos

@@ -98,7 +98,7 @@ JAVA_LIBS = -ljvm
 ##  Build:     Tinker
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible
-##  Compiler:  GNU gfortran 9.3
+##  Compiler:  GNU gfortran 11.2
 ##  Parallel:  OpenMP
 
 #CC = gcc
@@ -1717,7 +1717,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

make/Makefile-ffe-windows

@@ -98,7 +98,7 @@ JAVA_LIBS = -ljvm
 ##  Build:     Tinker
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible
-##  Compiler:  GNU gfortran 9.3
+##  Compiler:  GNU gfortran 11.2
 ##  Parallel:  OpenMP
 
 #CC = gcc
@@ -1726,7 +1726,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

openmm/Makefile

@@ -75,7 +75,7 @@ NVML_LIB = /usr/local/cuda/lib64/stubs
 ##  Build:     Tinker-OpenMM
 ##  OS Type:   Generic Linux
 ##  CPU Type:  Intel x86 Compatible, Nvidia GPU
-##  Compiler:  GNU gfortran 9.3, g++, nvcc
+##  Compiler:  GNU gfortran 11.2, g++, nvcc
 ##  Parallel:  OpenMP, OpenMM
 
 CC = gcc
@@ -1384,7 +1384,7 @@ bitors.o: angbnd.o atoms.o bitor.o couple.o iounit.o
 bndpot.o:
 bndstr.o:
 bonds.o: atmlst.o atoms.o bndstr.o couple.o iounit.o
-born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o pbstuf.o solpot.o solute.o virial.o
+born.o: atomid.o atoms.o bath.o chgpot.o couple.o deriv.o inform.o iounit.o math.o mpole.o mutant.o pbstuf.o solpot.o solute.o virial.o
 bound.o:
 bounds.o: atomid.o atoms.o boxes.o math.o molcul.o
 boxes.o:

source/born.f

@@ -58,6 +58,7 @@ subroutine born
       use iounit
       use math
       use mpole
+      use mutant
       use pbstuf
       use solpot
       use solute
@@ -340,6 +341,7 @@ subroutine born
                do k = 1, n
                   rk = rdescr(k)
                   mixsn = 0.5d0 * (sneck(i)+sneck(k))
+                  if (mut(k))  mixsn = mixsn * elambda
                   if (i.ne.k .and. rk.gt.0.0d0) then
                      xr = x(k) - xi
                      yr = y(k) - yi
@@ -605,6 +607,7 @@ subroutine born1
       use couple
       use deriv
       use math
+      use mutant
       use solpot
       use solute
       use virial
@@ -900,6 +903,7 @@ subroutine born1
                do k = 1, n
                   rk = rdescr(k)
                   mixsn = 0.5d0 * (sneck(i)+sneck(k))
+                  if (mut(k))  mixsn = mixsn * elambda
                   if (k.ne.i .and. rk.gt.0.0d0) then
                      xr = x(k) - xi
                      yr = y(k) - yi

source/mdsave.f

@@ -36,12 +36,13 @@ subroutine mdsave (istep,dt,epot,eksum)
       use socket
       use titles
       implicit none
-      integer i,j
+      integer i,j,lext
       integer istep
       integer ixyz,iind
       integer ivel,ifrc
-      integer iend,isave,lext
-      integer freeunit,trimtext
+      integer iend,isave
+      integer freeunit
+      integer trimtext
       integer modsave
       real*8 dt,pico
       real*8 epot,eksum

source/mutate.f

@@ -422,10 +422,7 @@ subroutine altsolv
       if (use_solv) then
          do i = 1, n
             if (mut(i)) then
-c              rsolv(i) = rsolv(i) * elambda
-               rdescr(i) = rdescr(i) * elambda
                shct(i) = shct(i) * elambda
-c              sneck(i) = sneck(i) * elambda
                radcav(i) = radcav(i) * elambda
                raddsp(i) = raddsp(i) * elambda
                epsdsp(i) = epsdsp(i) * elambda