Terminating cluster error

EMC
1

Hi EMC, I am trying to build a semicrystalline polyethylene.

At the latest version 9.4.4, I’ve started from the ~/example/build/polymer/polyethylene/build.emc, I’ve imported “polyethylene.emc” file in ~/lib directory.

Then I’ve run build.emc file with emc_linux.exe

However, termination error occured as follow:
image

I’ve tried to fix the build.emc file, but still have trouble.

Can anyone help me to solve this problem?

Thank you in advance.

2

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image834×258 7.37 KB

Hi Andrew! I got the same error. Do you solve this problem?

3

Dear users,

My apologies for the inconvenience. The currently available version of EMC has an issue in terminating the clusters. I will update the code to avoid this error and communicate when I have done so. At the latest, the update will be included in the yearly July upload.

4

Dear users,

To close the loop on this topic: I uploaded a new version for EMC v9.4.4_20230801 (see https://sourceforge.net/projects/montecarlo/files/), which solves the issue as discussed in this thread. Please use the following build file:

build.emc (3.3 KB)

Please note two additions:

  1. merge -> true to the crystal command in line 28, which enables merging of unit cell clusters into super clusters,
  2. types -> {applied -> true} to the simulation command in lines 61-63, which indicates, that the provided force field parameters are valid and the systems have been typed.