Messages

[read binary fileDONE!!!Error in binary restart-file (ReadRestartFramework)read binary fileDONE!!!Error in binary restart-file (ReadRestartFramework)Input error in 'Component'-command: the number of the component 0 is already taken]

Hi,
I am running an isotherm set point on cluster and therefore need to restart it every few days.
recently the simulations have been crashing with Out Of Memory error.
I am trying to start with a higher memory request but it won't restart or start from scratch.
Right now I am getting the following error:

read binary file
DONE!!!
Error in binary restart-file (ReadRestartFramework)
read binary file
DONE!!!
Error in binary restart-file (ReadRestartFramework)
Input error in 'Component'-command: the number of the component 0 is already taken

where lies the problem?
Thanks
Mas Haer

Hi Professor Dubeldam,
I have a question about the implementation of rdf:
The RASPA documents contain a clear description of rdf calculation for pure fluids.
How can I get rdf for systems involving the adsorbent-adsorbate?
I know that rdf for adsorbate-adsorbent, as well as adsorbate-adsorbate, are routinely reported in the literature using RASPA.
But I am not sure how it is implemented. It looks like it is more than just replacing the box with the framework. Could you kindly provide me with a sample simulation.input script ?
Best regards,
Mas

Dear RASPA users,
I am trying to cross-check my molecular densities obtained from MCNPT by redoing it using GCMC ( i.e. replacing the Framework with a box only) .
Does that work in RASPA?
Best
Mas Haer

Dear Professor Dubbeldam,
I have installed zeo++ and have been trying to generate blockfile from a cif file for a mof but apparently it only accepts cssr format. Am I right?
How can I obtain the cssr file for a mof?
Best regards,
Masoud

Thanks for the reply.
When applying your recommedations I still pressure, density and total energy values almost double as much it was at the end of the previous run.
In the previous run  I had done 10K initialization , 50K equilibration and 200K production. It was clear for me that 50 K was not enough however during production the values and levelled off.
I wonder if it means that Restart file which I copied to RestartInitial only takes into account the equilibration and did not take the 200K production into account.

Hi,
I ran a full  MC simulation consisting of 10K init, 50K equil and 200K production runs.
I then tried to run a new simulation but using the binary file from the a.m. simulation as basis. it did work ( there was a Restart folder which I renamed to restartInit first and then ran a new short simulation with restart option ON in simulation.input and 0 init, 1000 equil and 50000 production. But I am getting very different energy values ( about 3 times). Where did I get it wrong?

ii. Also  I was wondering if it is possible to make a run in progress with 70K equil previously set in input file to extend to a higher cycle numebr say , 150K before production run has started ?
many thanks
Mas

Hi,
I ran a full  MC simulation consisting of 10K init, 50K equil and 200K production runs.
I then tried to run a new simulation but using the binary file from the a.m. simulation as basis. it did work ( there was a Restart folder which I renamed to restartInit first and then ran a new short simulation with restart option ON in simulation.input and 0 init, 1000 equil and 50000 production. But I am getting very different energy values ( about 3 times). Where did I get it wrong?

ii. Also  I was wondering if it is possible to make a run in progress with 70K equil previously set in input file to extend to a higher cycle numebr say , 150K before production run has started ?
many thanks
Mas