GROMACS version: 2021.2
GROMACS modification: No
I’ve encountered an issue running the bar command. This error appears to get thrown regardless of the system used (I’ve tried two completely unrelated systems and it generates the same error). The input xvg files don’t appear to be the problem as they run fine on a colleagues computer. This is the first time I’ve used the bar command since installing GROMACS, but I’ve not had any issues with other commands. Operating system is Linux (Ubuntu 20.04). I’ve tried recompiling GROMACS but got the same error, I think its probably not a problem with GROMACS itself but if someone could point me in the right direction to fix it that would be much appreciated. Output below:
GROMACS: gmx bar, version 2021.2
Data prefix: /usr/local
Working dir: /home/tom/Desktop/Silica Research/Task 2: Solvating Arginine/ARG3_OPLS/Free Energy/LJ
gmx bar -f prod000.xvg prod020.xvg prod040.xvg prod060.xvg prod080.xvg prod090.xvg prod100.xvg -o bar.xvg -b 500 -prec 4
prod000.xvg: Ignoring set ‘pV (kJ/mol)’.
Program: gmx bar, version 2021.2
Source file: src/gromacs/gmxana/gmx_bar.cpp (line 745)
Function: sample_coll_insert_sample(sample_coll_t*, samples_t*, sample_range_t*)::<lambda()>
Next not properly initialized!
For more information and tips for troubleshooting, please check the GROMACS
website at Errors - Gromacs