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packmol returns exit code 0 even when errors

5

I've encountered a number of cases in which the `packmol` binary returns an exit code of 0 even though the algorithm has clearly failed. For example, if packmol fails to...

rkingsbury

problem opening file with full path in MacOS and server

1

Just for clarity: structure /Users/Nemo/RESP/Octocrylene/octocrylene.pdb leads to Fortran runtime error: Cannot open file '/Users/Nemo/RESP/Octocrylene/octocrylene.': No such file or directory Somehow, when specifying the path, the extensions gets dropped while it...

lmiq

XYgauss surface

1

Added XYgauss function as constraint. Works by taking the plane parsing of getinp, using over and below with 6 extra arguments: `over (or below) xygauss a b c d g...

SSchott

SIGILL error when trying to use packmol in Docker container

15

I have a Docker container which contains Packmol and when I attempt to use it, Packmol boots me out with a SIGILL error. To reproduce: I have uploaded the image...

alexhroom

Could not read restart file

5

I am trying to use Packmol 20.14.0 to pack molecules using restart files but I am struggling with the following error: -------------------------------------------------------------------------------- Setting initial trial coordinates ... -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Molecules...

manuelperezesc

parallel optimization using OPENMP

6

where are the 2-3 most computationally-intensive loops in the fortran code that could be parallelized using OPENMP ?

alphataubio

Packmol execution stops with large molecules

3

When using a large pdb file, the execution of packmol stops when it reaches CONECT 9999. This issue does not exist in previous versions (tested on version 20.15.3). Here is...

kchrk