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Merge "Added grompp warning" into release-4-6
author
David van der Spoel
<davidvanderspoel@gmail.com>
Sat, 17 Nov 2012 07:12:14 +0000
(08:12 +0100)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Sat, 17 Nov 2012 07:12:14 +0000
(08:12 +0100)
src/kernel/grompp.c
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diff --git
a/src/kernel/grompp.c
b/src/kernel/grompp.c
index 40caa60a70ad27d2c98f89cd92e2f6402a9a9b38..7f92ab12a9a5b8a220b01d16425e31b843fc507f 100644
(file)
--- a/
src/kernel/grompp.c
+++ b/
src/kernel/grompp.c
@@
-1395,6
+1395,14
@@
int main (int argc, char *argv[])
bNeedVel = EI_STATE_VELOCITY(ir->eI);
bGenVel = (bNeedVel && opts->bGenVel);
+ if (bGenVel && ir->bContinuation)
+ {
+ sprintf(warn_buf,
+ "Generating velocities is inconsistent with attempting "
+ "to continue a previous run. Choose only one of "
+ "gen-vel = yes and continuation = yes.");
+ warning_error(wi, warn_buf);
+ }
snew(plist,F_NRE);
init_plist(plist);