ipi_driver

[Giuseppe Cassone]

Dear developers,

is the $MBX_HOME/plugins/i-pi/bin/driver correctly implemented

in MBX v1.2? I'm currently facing some issues in testing MBX with i-pi.

Thanks a lot in advance.

Best wishes,

Giuseppe Cassone

[Henry Agnew]

Dear Giuseppe,

         Yes some of us are actively using the i-PI driver at the moment. Could you please include more information about the error messages you are seeing or more details about your issues?

We look forward to hearing your response,

-The MBX Team

[Giuseppe Cassone]

Dear Henry,

thanks a lot for your prompt and kind reply. I simply don't find it there and this interrupts the test you suggest to execute

on the i-pi section of the MBX page. Is there any specific way to install it?

Many thanks and best wishes,

Giuseppe

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[Henry Agnew]

Dear Giuseppe,

          Could you please confirm that your $MBX_HOME is properly defined? In other words, if you do echo $MBX_HOME does it return the path you expect? If you forgot to export your $MBX_HOME then of course the path would not be defined.

         If your $MBX_HOME is properly defined and $MBX_HOME/plugins/i-pi/bin directory is indeed missing, then my second guess is that you performed the installation with LAMMPS, which has separate instructions compared to our other integrations as specified in the README.md:

----------------------------------------------------------------------------------------------------------------------------

Compilation
MBX has different compilation instructions depending on how you plan to use it:

For use with i-PI, Python, Fortran, or standalone, perform a basic installation
For use with LAMMPS, perform an alternative MBX_MPI installation

----------------------------------------------------------------------------------------------------------------------------

If this is what happened, I would recommend cloning a separate copy of MBX and then perform a basic installation.

The instructions in the README.md should look something like:

git clone https://github.com/paesanilab/MBX.git
cd MBX/
export MBX_HOME=$PWD

autoreconf -fi
./configure
make && make install

Hopefully this is able to answer your question,

-The MBX Team

[Giuseppe Cassone]

Dear Henry,

I confirm you that my $MBX_HOME is properly defined. I also confirm you about the fact that I've tried to install MBX+LAMMPS+i-PI all together. Thus, since LAMMPS and i-PI have separate instructions, how do you suggest to proceed for such a kind of installation?

Many thanks again for your precious support.

Best wishes,
Giuseppe

To view this discussion on the web visit https://groups.google.com/d/msgid/mbx-users/e2b519a1-500c-4df3-9d17-e8daa953f0b5n%40googlegroups.com.

[Henry Agnew]

I have a clarification question, are you attempting to use i-PI with LAMMPS and MBX simultaneously?

Normally users use either MBX+i-PI OR MBX+LAMMPS, but there are some less common use-cases where people need to use i-PI+LAMMPS+MBX. Could you please provide more information about what you are specifically attempting to simulate so that we can see if either MBX+i-PI or MBX+LAMMPS are sufficient, or if you indeed need the combination of all three i-PI+LAMMPS+MBX?

Information that may be useful to mention:

• What is the composition of the system you are attempting to simulate?
  • Is this topic related to your other thread? https://groups.google.com/u/1/g/mbx-users/c/ViUuNZhWyFM
• Are you using just MB-nrg or will there be other hybrid potentials as well?
• Are you going to do MD or PIMD (or something else)?

With this extra information, hopefully we will have a better idea of what software setup will be best for your use-case.

-The MBX Team

[Giuseppe Cassone]

I'd like to add that if I perform standard installations (i.e., MBX+i-PI or MBX+LAMMPS) everything works

properly, but when I try to combine MBX+LAMMPS+i-PI the ipi_driver is not generated.

Best wishes,

Giuseppe

On Thu, Sep 5, 2024 at 7:38 AM Giuseppe Cassone <87ca...@gmail.com> wrote:

Dear Henry,

yes, the idea is to use MBX+i-PI+LAMMPS to run PIMD simulations of MB-pol water, at first.

Then, I plan also to give it a try to hybrid potentials as well for some liquid mixtures but my priority

is now performing PIMD of MB-pol water.

I hope this info is helpful.

Best wishes,

Giuseppe

To view this discussion on the web visit https://groups.google.com/d/msgid/mbx-users/2ce1f60e-37f2-43cd-9696-0b03d3c19a0fn%40googlegroups.com.

[Giuseppe Cassone]

Dear Henry,

yes, the idea is to use MBX+i-PI+LAMMPS to run PIMD simulations of MB-pol water, at first.

Then, I plan also to give it a try to hybrid potentials as well for some liquid mixtures but my priority

is now performing PIMD of MB-pol water.

I hope this info is helpful.

Best wishes,

Giuseppe

To view this discussion on the web visit https://groups.google.com/d/msgid/mbx-users/2ce1f60e-37f2-43cd-9696-0b03d3c19a0fn%40googlegroups.com.

[Henry Agnew]

Dear Giuseppe,

         Okay since you want to use PIMD using i-PI and it sounds like you also want to incorporate LAMMPS, it sounds like you want to enable the i-PI driver in LAMMPS so that LAMMPS+MBX can communicate to i-PI. This is completely separate from MBX's i-PI driver. Enabling the LAMMPS i-PI driver will allow LAMMPS to serve as an intermediary between i-PI and MBX.

As documented at https://docs.lammps.org/fix_ipi.html, you will need to enable the LAMMPS MISC plugin so that you can use the LAMMPS i-PI driver.

When installing lammps, it would look something like this:

make yes-USER-MBX yes-MOLECULE yes-KSPACE yes-RIGID yes-EXTRA-PAIR yes-MISC

If you are using intel compilers such as mpiicpc with LAMMPS, before compiling you may need to add the following line to Makefile.mpi_mbx after line 30:

CXXFLAGS += -restrict

Let me know if you are able to get the LAMMPS i-PI driver working and hopefully it satisfies what you are attempting to simulate,

-The MBX Team

[Giuseppe Cassone]

Dear Henry,

thanks a lot for your kind and precious support: everything seems to work properly now!

Best wishes,

Giuseppe

To view this discussion on the web visit https://groups.google.com/d/msgid/mbx-users/2726f19f-5f5a-4031-a304-01b73b4b7051n%40googlegroups.com.