4.7. Example: Performance Comparison Using (Camphor)10

Tip

The sample input and output files can be found in testfiles/rigidmol/5-camphor10.

This section is used to convince you that the computational efficiency of rigidmol is improved significantly since ABCluster 3.2 due to the use of new energy evaluation algorithm.

We consider a cluster of a large organic molecule camphor, the parameter file of which being camphor.xyz. The input and cluster file are:

mol.inp
1mol.cluster       # cluster file name
220                # population size
320                # maximal generations
43                 # scout limit
510.00000000       # amplitude
6mol               # save optimized configuration
730                # number of LMs to be saved
mol.cluster
11
2camphor.xyz 10
3* 20.0000

You can run the following command to do the global optimization of \((\mathrm{Camphor})_{10}\):

$ rigidmol mol.inp > mol.out

On a computer with 96 Intel(R) Xeon(R) Gold 6248R CPU @ 3.00GHz cores, the performance is:

Version

rigidmol 3.1

rigidmol 3.2

Computational Time

3361 seconds

573 seconds

The performance of rigidmol is indeed improved significantly. This improvement applies to clusters of all sizes.