Hi, I am not 100% sure, where the error is.
What exactly did you modify? You can have a look at calc_pressure_gromacs.sh to see what VOTCA actually does, but basically we take the output from g_energy and apply a regular expression to grep the pressure, somehow similar to what: $ g_energy | sed -n 's/^Pressure[^-0-9]*\(\(-\?[0-9][^[:space:]]*[0-9]\|nan\)\)[[:space:]].*$/\1/p' would do. Which gromacs version are you using? As maybe the output pattern has changed. Christoph 2015-05-14 11:01 GMT-06:00 Stefan Jaschonek <[email protected]>: > Hallo votca users, > I am new to votca and just started course graining a very simple system > (ibi). But every time I try to include pressure coupling it fails with the > message: > ERROR: calc_pressure_gromacs.sh: Could not get pressure from simulation. > The inverse.log-file shows something different: before showing the error > message it actually calculates the pressure using g_energy. It seems that > calc_pressure_gromacs.sh fails to read the pressure because when I modify > it, it can read the pressure. Is this a bug or is this due to my settings? > Many thanks in advance > Stefan > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
