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numat / RASPA2

NO LONGER UPDATED. Use the official repository.
https://github.com/iraspa/RASPA2
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how run RASPA2 #45

Open assoua opened 4 years ago

assoua commented 4 years ago

Hello, I am a new one who just installed RASPA2 for the simulation of hydrogen adsorption by MOFs. but when I want to run the simulation through the command lines we see the following eureur message: gustave@gustave-HP-500B-Microtower:~$ export RASPA_DIR=${HOME}/Research/simulations gustave@gustave-HP-500B-Microtower:~$ $RASPA_DIR/bin/simulate Error opening input-file 'simulation.input' (routine int LoadFile(char *path)) Erreur de segmentation (core dumped)

and when I go through python I get the following eureur message:

ERROR in cif-file: no proper space group definition found

will anyone please help me? my regards !

kumarvirendra commented 4 years ago

run file contains: in my case i have installed RASPA2-2.0..30 in {HOME}//SimulationSoftware/RASPA2-2.0.30/ directory and its working file but only issue is that im not able to compile with MPI

! /bin/sh -f

export RASPA_DIR=${HOME}/SimulationSoftware/RASPA2-2.0.30/ $RASPA_DIR/bin/simulate $1

KunhuanLiu commented 4 years ago

The main program of Raspa, simulate, takes several kinds of arguments. Try in command line: .../(Your_Raspa_Location)/simulate -h for arguments that simulate takes. Check main.c and you will see how the parameters are parsed. The default input file is simulation.input.

With OP's first invocation through command line (simulate) it will look for the default input file, simulation.input under the CWD. This is also the most common way to use Raspa, because Raspa will make several output folders under the CWD, and there is no point putting several input files under the same folder.

Are you running Raspa at your home directory? Have you put your simulation.input and other input files such as user-defined molecular definition files, force field file, and pseudo-atom info there? The examples under example folder of RASPA2 might be helpful for you to get an idea about using the program.