|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Mon, 7 Aug 2017 19:42:48 -0400|
Hi, My name is Neil and I use LAMMPS to perform simulations of ionic liquid electrospray. I perform simulations by pushing the ethylammonium nitrate molecules through a capillary into a region with varying electric field. I have performed simulations of this nature using the previous version of lammps. Recently, however, I tried performing the same simulations on Stampede 2 but I encountered an issue, which is as follows.I have used lammps version 31st March 2017 and packages Molecule, body, mpiio, kspace, misc, opt, and manybody. For the top level make, i used the Knights landing (KNL) makefile. When I try using my input file, the code generates the following output and hangs
TACC: Starting up job 170904
TACC: Starting parallel tasks...I realize that I have 1480 lines in my input, with 683 regions and fixes defined to implement the varying electric field. I wanted to verify whether there is a max limit to the number of regions/fixes that can be defined and so I tried performing simulations by commenting out all but one of the regions and fixes defining the electric field (using the # in front of the lines) but the code still did not run. I could isolate the problem to the fact that only if the number of lines were below ~500 lines would the code run (i could use a max of 200 regions/fixes and delete the rest). Am i correct in my process of isolating the problem or do I perform some other checks? Is it possible for me to change some definition of 'maxline' in input.cpp to solve this problem?