Commit3 JT 040819

mpirun -np 3 lmp_mpi -in in.gneb.iron -partition 3x1

You should be able to use any number of replicas >= 3.

In the interpolate/ directory, a c routine is provided to

interpolate the MEP. 

Interpolate.x tries to perform a cubic polynomial interpolation

of the MEP found 

of the MEP.  

Compile the program with:

gcc interpolate.c -o interpolate.x -lm -lgsl

and then run it as:

./interpolate.x

Enter N-1 (with N the number of replica).

The program reads the "neb_init.dat", in which you need to

replace the current values by your GNEB outputs.

Each line corresponds to a replica, and has to respectively

contain:

Reac. coords /tab/ pot. energy /tab/ fm dot tangent /tab/

geodesic dist to next replica

All those information can be provided by the verbose output of

a neb/spin calculation

The progam outputs the interpolation result, and the

interpolated MEP in "interpolation_result.dat". 

This code is a courtesy of Aleksei Ivanov, University of

Iceland.

For more explanation about this calculation, see Appendix D 

of the following reference:

Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). 

Computer Physics Communications, 196, 335-347. 

  // reading input file

  if((data=fopen("reac_coords_iron_verbose.dat","r")) == NULL) {

  //if((data=fopen("neb_init.dat","r")) == NULL) {

  if((data=fopen("neb_init.dat","r")) == NULL) {

    printf("Incorrect input file name.");

    return 0;

  }