Hello,
I am trying to compute and output the ensemble-averaged temperature, density, potential energy, and pressure at regular intervals using fix ave/time. Here is my input script setup for this:
variable Nevery equal 20 # Interval between samples
variable Nrepeat equal 50 # Number of samples per output
variable Nfreq equal ${Nevery}*${Nrepeat} # Dump interval in timesteps
variable PotentialEnergy equal epair # Intermolecular potential energy
variable Pressure equal press # Pressure
variable Temperature equal temp # Instantaneous temperature
variable Density equal density # Instantaneous density (constant in NVT)
fix 3 all ave/time ${Nevery} ${Nrepeat} ${Nfreq} v_Temperature v_Density v_PotentialEnergy v_Pressure file ave.dens_22.0molL.out format %.8g
However, the output in ave.dens_22.0molL.out is not correctly formatted, as shown below:
1000420.511150.26300238-18.370889-18.354308
2000424.111450.26300238-16.91667823.93726
3000464.324120.26300238-18.9005488.4650328
4000399.550970.26300238-15.868167-38.686129
5000408.507930.26300238-16.494046-2.7042454
6000381.504730.26300238-15.7896062.7654269
7000480.708520.26300238-16.7811928.5100138
8000398.65490.26300238-17.66598623.739291
It seems that values are concatenated without proper spacing or separation.
I would like the output to be formatted correctly, with each value properly spaced or tab-separated, like:
1000 420.5111 50.2630 0238 -18.370889 -18.354308
2000 424.1114 50.2630 0238 -16.916678 23.93726
3000 464.3241 50.2630 0238 -18.900548 8.4650328
Could someone suggest how to properly format the output in fix ave/time? Is there a specific format string or additional option I should use to ensure correct spacing?
Thank you in advance for your help!