USER-CUDA installation issues - missing pair_cg_cmm_coul*.cpp and pair_lj_sdk

Hi All,

I have recently downloaded the 1 July 2012 LAMMPS version. I wanted to
install LAMMPS with a USER-CUDA package.
[kidlogin2 src] cat version\.h \#define LAMMPS\_VERSION "1 Jul 2012" \[kidlogin2 src\]

[kidlogin2 src]$ make package-status
Installed YES: package ASPHERE
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package DIPOLE
Installed YES: package FLD
Installed NO: package GPU
Installed YES: package GRANULAR
Installed NO: package KIM
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MEAM
Installed YES: package MOLECULE
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package POEMS
Installed YES: package REAX
Installed YES: package REPLICA
Installed YES: package SHOCK
Installed YES: package SRD
Installed YES: package XTC

Installed NO: package USER-MISC
Installed NO: package USER-ATC
Installed NO: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed NO: package USER-COLVARS
Installed YES: package USER-CUDA
  src/pair_cg_cmm_coul_cut_cuda.cpp does not exist
  src/pair_cg_cmm_coul_debye_cuda.cpp does not exist
  src/pair_cg_cmm_coul_long_cuda.cpp does not exist
  src/pair_cg_cmm_cuda.cpp does not exist
  src/pair_lj_sdk_coul_cut_cuda.cpp does not exist
  src/pair_lj_sdk_coul_debye_cuda.cpp does not exist
  src/pair_cg_cmm_coul_cut_cuda.h does not exist
  src/pair_cg_cmm_coul_debye_cuda.h does not exist
  src/pair_cg_cmm_coul_long_cuda.h does not exist
  src/pair_cg_cmm_cuda.h does not exist
  src/pair_lj_sdk_coul_cut_cuda.h does not exist
  src/pair_lj_sdk_coul_debye_cuda.h does not exist
Installed NO: package USER-EFF
Installed NO: package USER-EWALDN
Installed NO: package USER-OMP
Installed NO: package USER-MOLFILE
Installed NO: package USER-REAXC
Installed NO: package USER-SPH
[[email protected] src]$

I have got the annoying "does not exist" error message and digged into
the issue. In src/USER-CUDA/Install.sh for some reason the cp command
for pair_lj_sdk_xxx.[cpp|h] is commented (it was not commented in v. 6
Feb 2012).

< if (test -e ../pair_lj_sdk.cpp) then
< cp pair_lj_sdk_cuda.cpp ..
< # cp pair_lj_sdk_coul_cut_cuda.cpp ..
< # cp pair_lj_sdk_coul_debye_cuda.cpp ..
< cp pair_lj_sdk_cuda.h ..
< # cp pair_lj_sdk_coul_cut_cuda.h ..
< # cp pair_lj_sdk_coul_debye_cuda.h ..

I can see that pair_lj_sdk.cpp is present in my src directory:

[kidlogin2 src]$ ls pair_lj_sdk.cpp
pair_lj_sdk.cpp

For some reason also the installation of pair_cg_cmm_xxx is absent in
v. 1 July 2012), where it was present in v 6 Feb 2012.

# v 1 July 2012

  if (test -e ../pair_cg_cmm.cpp) then
    cp pair_cg_cmm_cuda.cpp ..
    cp pair_cg_cmm_coul_cut_cuda.cpp ..
    cp pair_cg_cmm_coul_debye_cuda.cpp ..
    cp pair_cg_cmm_cuda.h ..
    cp pair_cg_cmm_coul_cut_cuda.h ..
    cp pair_cg_cmm_coul_debye_cuda.h ..

The "uninstall", i.e., "rm pair_cg_cmm_cuda.cpp, blah blah) part has
been also removed.

# v. 6 Feb 2012
if (test -e ../pair_cg_cmm.cpp) then
    cp pair_cg_cmm_cuda.cpp ..
    cp pair_cg_cmm_coul_cut_cuda.cpp ..
    cp pair_cg_cmm_coul_debye_cuda.cpp ..
    cp pair_cg_cmm_cuda.h ..
    cp pair_cg_cmm_coul_cut_cuda.h ..
    cp pair_cg_cmm_coul_debye_cuda.h ..
  fi

My question is: Is this on purpose? Or just a leftover from testing
some features? Should I be bothered by those "does not exist"
messages?

Thanks,

~~ Magda
== What doesn't kill you, makes you stronger ==

You should not be bothered by the "does not exist" error :-).

Its a leftover from some renaming stuff which happened at some point in the past in the USER-CG-CMM package (cg_cmm became lj_sdk).
If I at some point find time I fix that so you dont get that message anymore.

Christian

-------- Original-Nachricht --------

christian,

You should not be bothered by the "does not exist" error :-).

Its a leftover from some renaming stuff which happened at some point in the past in the USER-CG-CMM package (cg_cmm became lj_sdk).
If I at some point find time I fix that so you dont get that message anymore.

please have a look at the corresponding code in LAMMPS-ICMS.
there are some other minor issues as well. i didn't want to bother
you with it while you were relocating and then i was moving to
italy and now i have currently limited time to work on LAMMPS as
other projects have precedence at the moment. the SDK/CG-CMM
stuff should in LAMMPS-ICMS should be fully consistent with
what the GPU package has.

axel.

I have got the annoying "does not exist" error message

It's not an error message. It's an informative message.
Telling you that you have installed the USER-CUDA package
but some of its features are not operational b/c you did
not also install the USER-CG-CMM package. Thus you can't
expect to be able to use the commands that
use those USER-CUDA files.

Steve

Hi Steve,

Thanks for your response, but I did install user-cg-cmm package:

Installed NO: package USER-MISC
Installed NO: package USER-ATC
Installed NO: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed NO: package USER-COLVARS
Installed YES: package USER-CUDA

As Chris said, I just ignored those messages and I have successfully
compiled USER-CUDA and executed on an example input script. Seems to
work.

Thanks,

~~ Magda
== What doesn't kill you, makes you stronger ==

Sorry, I misread that line of output form your package-status.
Note however, that I was correct that when you have package
A installed, but not B, you should get messages about individual files
in A that don't exist b/c they depend on B. I.e. they
aren't error messages.

Axel - what is the correct current set of USER-CG-CMM pair
styles? Christian says USER-CUDA can support any, but
he things only lj/sdk and lj/sdk/coul/long are currently active.
So that is all that USER-CUDA/Install.sh is managing.

I.e. the cg/cmm ones are now defunct, and there is no lj/sdk
version of coul/cut and coul/debye? If that is the case then
we should remove those files from USER-CUDA (at least for
now), and the messages will disappear.

Steve

Axel - what is the correct current set of USER-CG-CMM pair
styles? Christian says USER-CUDA can support any, but
he things only lj/sdk and lj/sdk/coul/long are currently active.
So that is all that USER-CUDA/Install.sh is managing.

i've adjusted USER-CUDA in the way i would prefer
the interface to CG-CMM be in my LAMMPS-ICMS tree.
christian can just pull the files off
http://git.icms.temple.edu/git/?p=lammps-icms.git;a=snapshot;sf=tgz
and compare to your tree and then incorporate the changes.
i am currently swamped with ICTP tasks and technical
problems with a machine at Temple, so i don't have the time
to single it out myself at the moment. there are also a few
corrections for typos and printf format inconsistencies and
other little cosmetic things in there.

I.e. the cg/cmm ones are now defunct, and there is no lj/sdk
version of coul/cut and coul/debye? If that is the case then

cg/cmm is currently maintained for backward compatibility
as "aliases" and in the /old variants for validation calculations.

we should remove those files from USER-CUDA (at least for
now), and the messages will disappear.

it should be fixed properly in my tree.

axel.