Missing values for "intercor" in bestranking.lst output when runing GOLD in parallel with PVM

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There are some bugs when running GOLD 5.4 in parallel with PVM (parallel virtual machine). In the "intcor", there is not value reported in the final docking result file "bestranking.lst".

Run-1: In parallel with PVM using 8 cpus (parallel_gold_li*)
====================================================
#     Fitness  S(hb_ext) S(vdw_ext)  S(hb_int)    S(int)      intcor     time                               File name                Ligand name
       46.25       9.00       27.86              0.00      -1.06      ----         15.870   './ligands_m1_2.mol2'    'ligand_001'
====================================================

If running GOLD by commond line using "gold_auto gold.conf", this time
gold only used 1 core (cpu), the output file seemed okay as following:

Run-2: Using 1 CPU (gold_linux_64)
====================================================
#     Fitness  S(hb_ext) S(vdw_ext)  S(hb_int)    S(int)      intcor    time                               File name                Ligand name
       46.90       8.99          28.49       0.00           -1.27    -6.29      10.445  './ligand_m1_2.mol2'   'ligand_001'

The CDCC support guy gave the following explanation:

 "Since you are seeing intcor in the output files, this means that you
have the relative_ligand_energy offset set to be on. This option
identifies the lowest value of S(int) from all the GA attempts for a
given ligand and then subtracts that value from the S(int) of each GA
attempt. The resulting value should then be used in the calculation of
the scoring function. You may have uncovered an issue with this intcor
not being reported correctly when running GOLD with PVM, and I will ask
the GOLD developers to look at this.

In the meantime, I would recommend that you use a script to split the
docking of your ligands over different cores, rather than use PVM. We
have such an example script on our website:
http://www.ccdc.cam.ac.uk/support-and-resources/support/case/?caseid=b40a45cb-d4a3-4da3-ae72-b7653398895c
Since you have found that a single, non parallel job is successful, this
should similarly be successful and indicate the intcor value correctly."

 Thus it is not recommended to use GOLD 5.4 with PVM scheduler. However, when using virtual screening setting, comparing the Single-CPU gold runs with PVM gold runs, gives similar results.
Single CPU two repeat runs

Comparing Single-CPU run with PVM parallel run

The fittness scores are not consistent for repeat runs, however, it seems like PVM run gives comparable result as Single-CPU run.

Therefore, it could be no problem to run GOLD docking simulations with PVM parallel run. 

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