search

numat / RASPA2

NO LONGER UPDATED. Use the official repository.
https://github.com/iraspa/RASPA2
Other
73 stars 72 forks source link

Problem running some of the examples on mac #23

Open mholmboe opened 7 years ago

mholmboe commented 7 years ago

Hi,

I did the pip install with python 3.5 and copied the examples dir the Github files to my installation folder, however, I seem to have problems running some of the examples on my mac. For instance, I can run the MC_Methane_in_Box, MD_methane_in_Box_MSD examples it seems, but when I try to run RDF_of_Water_in_Box_MC or the Adsorption_of_Methane_in_MFI example, raspa2 seems to stall at the first calc step, giving output shown at the end of this message.

This is my computer step below. Any clues to what's wrong? How can I troubleshoot?

Output file

Compiler and run-time data
===========================================================================
RASPA 2.0
Compiled as a 64-bits application
Compiler: gcc 4.2.1 Compatible Apple LLVM 7.0.2 (clang-700.1.81)
Compile Date = Oct  7 2016, Compile Time = 01:30:09

Fri Oct  7 08:41:28 2016
Simulation started on Friday, October 07.
The start time was 08:41 AM.

Cpu data:    x86_64
Cpu Model:   MacBookPro12,1
Host name:   client224-21.wireless.umu.se
OS release:  14.5.0
OS type:     Darwin
OS version:  14F1912
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Starting simulation
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

[Init] Current cycle: 0 out of 10000
========================================================================================================

Net charge: 0 (F: 0, A: 0, C: 0)
Current Box:  24.83000   0.00000   0.00000 [A]
               0.00000  24.83000   0.00000 [A]
               0.00000   0.00000  24.83000 [A]
Box-lengths:  24.83000  24.83000  24.83000 Box-angles:   90.00000  90.00000  90.00000 [degrees]
Volume: 15308.41259 [A^3]

Amount of molecules per component:
----------------------------------------------------------------------------------------------------------------------------------------------------
Component 0 (Tip5p), current number of integer/fractional/reaction molecules: 512/0/0, density: 999.74825 [kg/m^3]
----------------------------------------------------------------------------------------------------------------------------------------------------
Degrees of freedom: 3072 0 3072 0
Number of Framework-atoms:      0
Number of Adsorbates:         512 (512 integer, 0 fractional, 0 reaction)
Number of Cations:              0 (0 integer, 0 fractional, reaction

Current total potential energy:           2973609.1799677564 [K]
    Current Host-Host energy:                     0.0000000000 [K]
    Current Host-Adsorbate energy:                0.0000000000 [K]
    Current Host-Cation energy:                   0.0000000000 [K]
    Current Adsorbate-Adsorbate energy:     2973609.1799677564 [K]
    Current Cation-Cation energy:                 0.0000000000 [K]
    Current Adsorbate-Cation energy:              0.0000000000 [K]
patrickfuller commented 7 years ago

I'd recommend emailing David Dubbeldam (the author of RASPA) for help.

mtap-research commented 7 years ago

You can add "PrintEvery 1" in your input file to check if the simulation is running.