Update patch

panxl · Feb 23, 2024 · 74acc97 · 74acc97
1 parent e52bd62
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diff --git a/patches/README.md b/patches/README.md
@@ -0,0 +1,10 @@
+# Apply the patch for sander
+
+The patch `qmhub_at23.patch` only applies to AmberTools23.
+
+```bash
+tar xf AmberTools23.tar.bz2
+cd amber22_src
+curl -OL https://raw.githubusercontent.com/panxl/qmhub/master/patches/qmhub_at23.patch
+patch -p1 < qmhub_at23.patch
+```
diff --git a/patches/qmhub_at23.patch b/patches/qmhub_at23.patch
@@ -1064,3 +1064,18 @@ index c8b69a73..f9c5a571 100644
        end if
      end do
 
+diff --git a/AmberTools/src/sander/sander.F90 b/AmberTools/src/sander/sander.F90
+index d0b97a37..22e867da 100644
+--- a/AmberTools/src/sander/sander.F90
++++ b/AmberTools/src/sander/sander.F90
+@@ -1468,8 +1468,8 @@ subroutine sander()
+ #endif
+        if ( qmmm_nml%qm_pme ) then
+           if (master) then
+-             write(6,*)"ERROR: qm_pme must be false in the &qmmm namelist", &
+-                  & " when using the ab initio composite Ewald method"
++             write(6,*) 'ERROR: qm_pme must be false in the &qmmm namelist &
++                  &when using the ab initio composite Ewald method'
+           end if
+        end if
+     end if