Error allocating array natoms_this_frag

Hi Andy,

Glad to see you're using the code! I wasn't able to reproduce your exact error, but I list a few changes I made to your input files to get it to work with Cassandra 1.1.

The partial charges on water don't sum to 0:
orignal water.mcf, line 12
3 H_s2 H 1.008 -0.83 LJ 0.000 0.000
modified water.mcf, line 12
3 H_s2 H 1.008 0.415 LJ 0.000 0.000

The angle parameters on isopropanol are not consistent with a tetrahedral molecule. I don't know what forcefield you are using, so I just put in angle values from the TRAPPE forcefield. I'd think the angles should all be closer to 109.5 degrees than 40-55 degrees. Also, your force constants were pretty high. Did you remember to divide by 2 if needed?:
original ipa.mcf, lines 34-37
1 1 2 3 harmonic 55108.0 40.00
2 1 2 4 harmonic 55108.0 50.00
3 3 2 4 harmonic 55108.0 50.00
4 5 4 2 harmonic 54605.0 55.00
modified ipa.mcf, lines 34-37
1 1 2 3 harmonic 27554.0 112.00
2 1 2 4 harmonic 27554.0 109.50
3 3 2 4 harmonic 27554.0 109.50
4 5 4 2 harmonic 27302.5 108.50

vapor.inp contains a mix of keywords from Cassandra 1.1 and Cassandra 1.2. The following changes are needed to be compatible with version 1.1:
original vapor.inp, line 79
cbmc cbmc
modified vapor.inp, lines 79-82
insertion method
reservoir
insertion method
reservoir

original vapor.inp, line 103
Units Sweeps
modified vapor.inp, line 106
Units Steps

original vapor.inp, line 106
Run 1000
modified vapor.inp, line 109
MCsteps 1000

Just FYI, we will be releasing version 1.2 this week. Here are the changes you will need to make to your input file to make it consistent with Cassandra 1.2:

original vapor.inp, lines 88-90
make_config
50
50
modified vapor.inp, line 88
make_config 50 50

Andy,

Version 1.2 is available for download. If you still get this error with 1.2 let me know, and we will find a solution for you.

Hi Andy,

I requested access to your google drive so I can try to reproduce the error you are getting.

Ryan