problem of using lammps + ipi

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Bryukhanov Ilya

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May 23, 2020, 4:48:36 PM5/23/20
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Hi!

I have recently installed i-pi in lammps by adding USER-MISC package. Howeveer, when using it with lammps I stucked on the problem

ERROR on proc 0: Error opening UNIX socket: server may not be running or the path to the socket unavailable (../fix_ipi.cpp:121)

I tried both serial lammps compilation or mpi cluster run.

Could you tell me what I'm doing wrong?

Regards
Ilya

Michele Ceriotti

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May 24, 2020, 5:27:20 PM5/24/20
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You need to give some more detail here. Are you trying to run one of the examples in i-pi or is this your own input? 
Can you run i-PI without problems using the test driver that you can compile in driver/ ?

Bryukhanov Ilya

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May 25, 2020, 4:32:06 PM5/25/20
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I run i-PI for some tutorials in tutorials/ folder by calling
"i-pi tutorial.xml" in one terminal and "i-pi-driver -m sg -h localhost -o 15 -p 31415" in another.
They seem to work: "tut.*" files are created.

However, I failed to run tutorials in lammps/ folder. I use Mar20 version of Lammps. 
"lmp_mpi_serial -i in.lmp" command turned to the error message

Michele Ceriotti

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May 25, 2020, 5:39:22 PM5/25/20
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Which tutorial? 
If you go to examples/lammps/h2o-pimd.4
run
 i-pi input.xml 
and then in another  terminal 
lmp_whateve < in.lmp
does it work?

Bryukhanov Ilya

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May 25, 2020, 6:27:13 PM5/25/20
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Thanks a lot. Now it seems working. I ran "graphene" tutorial instead.

Could you tell me if it is possible to run i-pi + lammps on cluster in serial or mpi mode?

Michele Ceriotti

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May 26, 2020, 2:45:09 AM5/26/20
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examples/lammps/graphene should also run if you run i-pi before you start LAMMPS.
should be possible to run i-PI + lammps on a cluster, but I stongly recommend you first give a good read to the manual, because it'll be hard to get it to work if you don't understand the basic mechanism of functioning of the code.

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