GROMACS version: 2019
GROMACS modification: No
Dear all,
I have been working with version 2019.3 of Gromacs and performed an umbrella simulation. However, recently the version 2019.6 with Plumed has been installed on our server and I continued the simulations with the new version. Now that I want to calculate energy for different parts of the trajectory to check the convergence, only the beginning part of the data points are read, although all the xvg files have been written completely. I would appreciate if you could help me to solve this problem.
WARNING, no data points read from file umbrella_0.10_pullf.xvg (check -b option)
Reading file umbrella_0.20.tpr, VERSION 2019.6 (single precision)
WARNING, no data points read from file umbrella_0.20_pullf.xvg (check -b option)
Reading file umbrella_0.30.tpr, VERSION 2019.6 (single precision)
WARNING, no data points read from file umbrella_0.30_pullf.xvg (check -b option)
Reading file umbrella_0.40.tpr, VERSION 2019.6 (single precision)
…
Fatal error:
No data points were found in pullf/pullx files. Maybe you need to specify the
-b option?
For more information and tips for troubleshooting, please check the GROMACS
website at Errors - Gromacs
Found 30 tpr and 30 pull force files in tpr-files.dat and pullf-files.dat, respectively
Reading 30 tpr and pullf files
Automatic determination of boundaries…
File umbrella_0.10.tpr, 1 coordinates, with these options:
Geometry distance k = 1000 position = 0.1 dimensions [Y Y N] (2 dimensions). Used: Yes
Pull group coordinates of 0 groups expected in pullx files.
Reference value of the coordinate not expected in pullx files.
Use option -v to see this output for all input tpr files
Reading pull force file umbrella_0.10_pullf.xvg, expecting 2 columns:
Columns for pull coordinate 1
reaction coordinate: 1
center-of-mass of groups: 0
reference position column: No
Found 10000001 times in umbrella_0.10_pullf.xvg
Determined boundaries to 100000002004087734272.000000 and -100000002004087734272.000000
Best,
Azadeh