'retrieving missing data from netcdf files
I have a netcdf file (prod.nc) that contains timeseries from a molecular dynamics simulation (Amber force field, OpenMM engine, parmed netCDFReporter). The netCDFReporter had some problems and a result the number of frames in the netcdf file is zero. Given below is the ncdump for the file:
$ncdump -h prod.nc
netcdf prod {
dimensions:
frame = UNLIMITED ; // (0 currently)
spatial = 3 ;
atom = 20504 ;
variables:
char spatial(spatial) ;
float time(frame) ;
time:units = "picosecond" ;
float coordinates(frame, atom, spatial) ;
coordinates:units = "angstrom" ;
// global attributes:
:Conventions = "AMBER" ;
:ConventionVersion = "1.0" ;
:application = "AmberTools" ;
:program = "ParmEd" ;
:programVersion = "3.4.0+11.g1be8ca0f" ;
:title = "ParmEd-created trajectory" ;
}
However, the netcdf file has a non-zero size (that increases linearly with the number of frames stored) which implies that it certainly has the data written into it. I tried a number of tools (netCDF4, scipy netcdf reader, xarray) to access the missing data but have not succeeded.
I have two questions:
1. Does the file contain the real data or is it just the _Fillvalues?
2. If the former, is there a way to retrieve the data?
I am desperately looking to salvage near 3 microseconds of simulation data which would take more than 2 months to generate. I would greatly appreciate if anyone can provide me some insight into this problem.
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