Error allocating array natoms_this_frag
- andy900301
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7 years 9 months ago #121
by andy900301
Hello,
I am having a problem running cassandra. I generated mcf files and set up the fragments directories successfully. But when I ran it, there was an error.
Error allocating array natoms_this_frag
This error occurred in subroutine Get_Fragment_File_Info.
Fatal Error. Stopping program.
I am using GCMC to get a mixture of isopropanol and water. The attachments are input scripts and mcf files. Where is this error coming from and how to fix it?
Thanks
Andy
I am having a problem running cassandra. I generated mcf files and set up the fragments directories successfully. But when I ran it, there was an error.
Error allocating array natoms_this_frag
This error occurred in subroutine Get_Fragment_File_Info.
Fatal Error. Stopping program.
I am using GCMC to get a mixture of isopropanol and water. The attachments are input scripts and mcf files. Where is this error coming from and how to fix it?
Thanks
Andy
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- ryangmullen
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7 years 9 months ago #122
by ryangmullen
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
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
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- ryangmullen
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7 years 9 months ago #123
by ryangmullen
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
original vapor.inp, lines 88-90
make_config
50
50
modified vapor.inp, line 88
make_config 50 50
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- andy900301
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7 years 9 months ago #124
by andy900301
Hi,
Thanks for your quick respond. According to your suggestion, I modified the input script. But the error persists. So here, I post all those files through google drive. In this way, you may able to reproduce the error. I am using V1.1 to run this.
Thanks,
Andy
drive.google.com/open?id=0B1Blh4zfJWWFMjkxSm8xTXpRSms
Thanks for your quick respond. According to your suggestion, I modified the input script. But the error persists. So here, I post all those files through google drive. In this way, you may able to reproduce the error. I am using V1.1 to run this.
Thanks,
Andy
drive.google.com/open?id=0B1Blh4zfJWWFMjkxSm8xTXpRSms
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- andy900301
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7 years 9 months ago #139
by andy900301
I have tried v1.2, but the error persists. Here are my files with v1.2.
drive.google.com/open?id=0B1Blh4zfJWWFR2Zvc1ZpMFQtdDQ
Thanks
drive.google.com/open?id=0B1Blh4zfJWWFR2Zvc1ZpMFQtdDQ
Thanks
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