Corrected nstcalclr/nstfep/nst_repl_ex checks

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.c

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index cb01302bd2fe5a839f1e64954813785344e0de79..52f408f21d1a314edfeb62accce09a99b67a26ce 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -530,7 +530,7 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         }
         if (IR_TWINRANGE(*ir))
         {
-            check_nst("nstlist", ir->nstlist,
+            check_nst("nstcalclr", ir->nstcalclr,
                       "nstcalcenergy", &ir->nstcalcenergy, wi);
             if (ir->epc != epcNO)
             {
@@ -757,6 +757,19 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
                 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
             }
         }
+
+        if (IR_TWINRANGE(*ir))
+        {
+            sprintf(err_buf, "nstdhdl must be divisible by nstcalclr");
+            CHECK(ir->fepvals->nstdhdl > 0 &&
+                  ir->fepvals->nstdhdl % ir->nstcalclr != 0);
+
+            if (ir->efep == efepEXPANDED)
+            {
+                sprintf(err_buf, "nstexpanded must be divisible by nstcalclr");
+                CHECK(ir->expandedvals->nstexpanded % ir->nstcalclr != 0);
+            }
+        }
     }
 
     if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))