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GCMC Example reproduce problemm
- tliyan1
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8 years 6 months ago #53
by tliyan1
Hi, I recently installed Cassandra and tried to run GCMC methane example. I was able to run the simulation but the out put i get is rather different form the output in the example. I tried with both parallel and single runs and both gives the same results.
Out put methane.instnt_prp1.box1 if copied below. I used the same files in the example with no chnages and the methane in my simulations goes to zero while in the example it goes to 425. Do you know why this is happenning.
# MC_STEP Energy_Total Nmols Volume
# (kJ/mol)-Ext (A^3)
600 -0.72326783E+03 0.24800000E+03 0.30101795E+05
1200 -0.50366518E+03 0.18800000E+03 0.30101795E+05
1800 -0.24801138E+03 0.13300000E+03 0.30101795E+05
2400 -0.96925710E+02 0.85000000E+02 0.30101795E+05
3000 -0.21941929E+02 0.38000000E+02 0.30101795E+05
3600 -0.48197536E-12 0.00000000E+00 0.30101795E+05
4200 -0.33607770E-03 0.10000000E+01 0.30101795E+05
4800 -0.33607770E-03 0.10000000E+01 0.30101795E+05
5400 -0.33607770E-03 0.10000000E+01 0.30101795E+05
6000 -0.48208916E-12 0.00000000E+00 0.30101795E+05
Out put methane.instnt_prp1.box1 if copied below. I used the same files in the example with no chnages and the methane in my simulations goes to zero while in the example it goes to 425. Do you know why this is happenning.
# MC_STEP Energy_Total Nmols Volume
# (kJ/mol)-Ext (A^3)
600 -0.72326783E+03 0.24800000E+03 0.30101795E+05
1200 -0.50366518E+03 0.18800000E+03 0.30101795E+05
1800 -0.24801138E+03 0.13300000E+03 0.30101795E+05
2400 -0.96925710E+02 0.85000000E+02 0.30101795E+05
3000 -0.21941929E+02 0.38000000E+02 0.30101795E+05
3600 -0.48197536E-12 0.00000000E+00 0.30101795E+05
4200 -0.33607770E-03 0.10000000E+01 0.30101795E+05
4800 -0.33607770E-03 0.10000000E+01 0.30101795E+05
5400 -0.33607770E-03 0.10000000E+01 0.30101795E+05
6000 -0.48208916E-12 0.00000000E+00 0.30101795E+05
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- ryangmullen
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8 years 6 months ago - 8 years 6 months ago #54
by ryangmullen
I get the same output you do. Not sure exactly what's going on. Rather than troubleshoot Cassandra 1.0, I am going to encourage you to download Cassandra 1.1, to be released later this week. Version 1.1 will have improved GCMC capabilities and documentation. Check back soon.
Last Edit: 8 years 6 months ago by ryangmullen.
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