From: Berk Hess <hess@kth.se>
Date: Wed, 30 Jul 2014 12:59:17 +0000 (+0200)
Subject: Added checks for TPI + Verlet scheme
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=ebfd9140ea5bfd364ba7f586d2316de59df21456;p=alexxy%2Fgromacs.git

Added checks for TPI + Verlet scheme

Change-Id: I040f4cc9dbb8ff25ed97d18cca0b4a2c1e7014b0
---

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index 9e2dbf0311..9d28fe0252 100644
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -575,6 +575,8 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         CHECK(ir->nstlist <= 0);
         sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
         CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
+        sprintf(err_buf, "TPI does not work (yet) with the Verlet cut-off scheme");
+        CHECK(ir->cutoff_scheme == ecutsVERLET);
     }
 
     /* SHAKE / LINCS */
diff --git a/src/gromacs/mdlib/tpi.c b/src/gromacs/mdlib/tpi.c
index 72a6901f9e..8eaa88b740 100644
--- a/src/gromacs/mdlib/tpi.c
+++ b/src/gromacs/mdlib/tpi.c
@@ -167,6 +167,11 @@ double do_tpi(FILE *fplog, t_commrec *cr,
     real bU_bin_limit      = 50;
     real bU_logV_bin_limit = bU_bin_limit + 10;
 
+    if (inputrec->cutoff_scheme == ecutsVERLET)
+    {
+        gmx_fatal(FARGS, "TPI does not work (yet) with the Verlet cut-off scheme");
+    }
+
     nnodes = cr->nnodes;
 
     top = gmx_mtop_generate_local_top(top_global, inputrec);