I have already successfully compile Lammps including reax and reax/c without errors.
What I did was the following:
- Download the last version of lammps and the patch from August 12/ 2012
- Unzip and untar lammps.
- Install the patch.
- go to into lammps/lib/reax
- compile the library: make -f makefile.gfortran
- copy the content of Makefile.lammps.gfortran in Makefile.lammps
- go to lammps/src
- make yes-reax
- make yes-user-reaxc
- compile lammps make openmpi
Unfortunately, when I try to run the examples (AB, .rdx and .tatb ), I obtain an error:
Error: Invalid pair style
Can You help me?
John Michael Espinosa Duran
PD: Also, I tried only with reax, and then only with reaxc, and it does not works.
Hi Jhon Michael,
It seems your executable was not successfully compiled. Type
"lmp_openmpi -h" and see if you have reax and reax/c listed within
pair styles. Also, if you downloaded the latest version you wouldn't
need to install the patch.
Ho John Michael,
It seems you still don't have reax or reax/c installed. If you do
"lmp_openmpi -h", you have to have lmp_openmpi in your bin path,
otherwise go to /src and do "./lmp_openmpi -h".
See this webpage for how to make lammps with optional packages:
Ok, I did ./lmp_openmpi-h, and for pair styles, it includes reax/c and reax, I attached what I obtained for pair styles.
To include the packages, I did the information included in the link that you send me but instead of “make g++”, I did “make openmpi”
Then I do not why I obtain invalid par style when I try to run the examples.
Thanks for your collaboration.
Pair styles: adp airebo beck bop born/coul/long born/coul/wolf born buck/coul/cut buck/coul/long buck comb coul/cut coul/debye coul/long coul/wolf dpd dpd/tstat eam/alloy eam/fs eam eim gauss hbond/dreiding/lj hbond/dreiding/morse hybrid hybrid/overlay lcbop lj96/cut lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit lj/charmm/coul/long lj/cubic lj/cut/coul/cut lj/cut/coul/debye lj/cut/coul/long lj/cut/coul/long/tip4p lj/cut lj/expand lj/gromacs/coul/gromacs lj/gromacs lj/smooth lj/smooth/linear morse reax/c reax rebo soft sw table tersoff tersoff/zbl yukawa
The examples are very standard, and if you do have reax or reax/c
successfully installed you should be able to run them without a
problem. Please check if you have the executable, which is compiled
with reax or reax/c, located, copied or symbolic linked to the
example/reax dir where you are trying to run. That could be the only
reason I can think of.