[gmx-users] Error while configuring gmx-3.3.1

Padmani Sandhu padmanisandhu09 at gmail.com
Wed Aug 19 13:58:25 CEST 2015

Hello everyone,

I am trying to install gmx-3.3.1 on ubuntu 14.04. I have compiled it using
following commands:

sudo make install

*However the program was installed but while running grommp, it was
terminated with  an error :*

checking input for internal consistency...
calling cpp...
In file included from /usr/local/gromacs/share/top/ffoplsaa.itp:23:0,
                 from topol.top:11:
/usr/local/gromacs/share/top/ffoplsaabon.itp:2692:26: fatal error:
BH4_oplsaa.itp: No such file or directory
 #include "BH4_oplsaa.itp"
compilation terminated.
cpp exit code: 256
Tried to execute: 'cpp  -I/usr/local/gromacs/share/top  topol.top >
The 'cpp' command is defined in the .mdp file
processing topology...
processing coordinates...
Program grompp, VERSION 3.3.1
Source code file: grompp.c, line: 448

Fatal error:
number of coordinates in coordinate file (conf_solv.gro, 317253)
             does not match topology (topol.top, 0)

*I had an error while running ./configure that might be causing this

configure: creating ./config.status
config.status: creating Makefile
config.status: WARNING:  Makefile.in seems to ignore the --datarootdir
config.status: creating src/Makefile
config.status: WARNING:  src/Makefile.in seems to ignore the --datarootdir

Please suggest some solution.



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