neb calculation

Hello,

I’m trying to model energy barrier for dislocation nucleation by neb calculation.
But minimization procedure don’t happen. I get log file like

/bin/sh: BASH_FUNC_module(): line 0: syntax error near unexpected token )' /bin/sh: BASH_FUNC_module(): line 0: BASH_FUNC_module() () { eval /usr/bin/modulecmd bash $*
/bin/sh: error importing function definition for `BASH_FUNC_module’
LAMMPS (15 May 2015)
Running on 4 partitions of processors
Setting up regular NEB …
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 … RDN PEN
0 47.977704 4.263999 0.48562085 47.977704 47.977704 214.13729 0 20 0 -487710.68 0.33333333 -487680.13 0.66666667 -487608.63 1 -487496.55
6 45.271144 4.0794003 0.46764476 45.271144 45.271144 202.17907 0 19.888866 0 -487710.68 0.33519513 -487680.51 0.67033566 -487611.7 1 -487508.51
Setting up climbing …
Climbing replica = 4
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 … RDN PEN
6 45.271144 4.0794003 0.46764476 45.271144 45.271144 202.17907 0 19.888866 0 -487710.68 0.33519513 -487680.51 0.67033566 -487611.7 1 -487508.51
12 42.637559 3.8738831 0.4505101 42.637559 42.637559 191.54628 0 19.783014 0 -487710.69 0.33698222 -487680.86 0.6737138 -487614.44 1 -487519.14

Input data files and script are provided

in.neb (4.5 KB)

nebdisl1.dat (18.7 KB)

al.data (5.84 MB)

Actually, this minimization appears to have happened, just not successfully:

  1. I don’t know what those /bin/sh errors errors are. Probably from your batch script
  2. You only have 4 replicas. Generally you need at least 10 to get a good minimum energy path
  3. Your convergence criteria seem to be too weak. Both runs finished after only 6 steps
  4. The end-state is not relaxed and so the energy keeps dropping from -487496.55 to -487519.14
  5. Because of 4, the energy pathway is monotonically increasing
  6. Because of 5, the final state is identified as the transition state