From 204bba6ff70c5d8dab197265679cb9ba2a12e50a Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 10 Jun 2022 08:17:14 -0600 Subject: [PATCH 01/22] new options for fix mdi/aimd --- doc/src/fix_mdi_aimd.rst | 86 +++++++++++++++++++++++++++++----------- 1 file changed, 62 insertions(+), 24 deletions(-) diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst index 64bc4a3d6a..76524e2721 100644 --- a/doc/src/fix_mdi_aimd.rst +++ b/doc/src/fix_mdi_aimd.rst @@ -1,6 +1,6 @@ -.. index:: fix mdi/aimd +.. index:: fix mdi/qm -fix mdi/aimd command +fix mdi/qm command ====================== Syntax @@ -8,11 +8,21 @@ Syntax .. parsed-literal:: - fix ID group-ID mdi/aimd keyword + fix ID group-ID mdi/qm keyword * ID, group-ID are documented in :doc:`fix ` command -* mdi/aimd = style name of this fix command -* optional keyword = *plugin* +* mdi/qm = style name of this fix command +* zero or more keyword/value pairs may be appended +* keyword = *plugin* or *add* of *every* + + .. parsed-literal:: + + *plugin* args = none + *add* args = *yes* or *no* + yes = add returned value from server code to LAMMPS quantities + no = do not add returned values to LAMMPS quantities + *every* args = Nevery + Nevery = request values from server code once every Nevery steps Examples """""""" @@ -26,17 +36,31 @@ Description """"""""""" This command enables LAMMPS to act as a client with another server -code to couple the two codes together to perform ab initio MD (AIMD) -simulations. +code that will compute the total energy, per-atom forces, and total +virial for conformations and box size/shape that LAMMPS sends it. -More specifically, this command causes LAMMPS to begin using the `MDI -Library `_ -to run as an MDI driver (client), which sends MDI commands to an -external MDI engine code (server) which in the case of AIMD is a -quantum mechanics (QM) code, or could be LAMMPS itself, acting as a -surrogate for a QM code. See the :doc:`Howto mdi ` page -for more information about how LAMMPS can operate as either an MDI -driver or engine. +Typically the server code will be a quantum code, hence the name of +the fix. However this is not required, the server code could be +another classical molecular dynamics code or LAMMPS itself. The +server code must support use of the `MDI Library +`_ as +explained below. + +Example use cases for this fix are the following (discussed further +below): + +* perform an ab intitio MD (AIMD) simulation with quantum forces +* perform an energy minimziation with quantum forces +* perform a nudged elatic band (NEB) calculation with quantum forces +* LAMMPS reads or creates a series of configurations and requests a QM calculation for each one + +The code coupling performed by this command is done via the `MDI +Library `_. +LAMMPS runs as an MDI driver (client), and sends MDI commands to an +external MDI engine code (server), e.g. a quantum code which has +support for MDI. See the :doc:`Howto mdi ` page for more +information about how LAMMPS can operate as either an MDI driver or +engine. The examples/mdi directory contains input scripts performing AIMD in this manner with LAMMPS acting as both a driver and an engine @@ -47,11 +71,18 @@ MDI could be used in place of LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi ` page for a current list (March 2022) of such QM codes. -The engine code can run either as a stand-alone code, launched at the -same time as LAMMPS, or as a plugin library. See the :doc:`mdi plugin -` command for how to trigger LAMMPS to load the plugin library. -Again, the examples/mdi/README file explains how to launch both driver -and engine codes so that engine is used in plugin mode. +Engine codes can support MDI in either or both of two ways. The +engine code can support being used as a stand-alone code, launched at +the same time as LAMMPS. Or the engine code can support being used as +a plugin library, which LAMMPS loads. See the :doc:`mdi plugin ` +command for how to trigger LAMMPS to load the plugin library. The +examples/mdi/README file explains both use cases: launching both the +driver and engine as stand-alone codes or having the driver code load +an engine as a plugin library. + +---------- + + To use this fix with a plugin engine, you must specify the *plugin* keyword as the last argument, as illustrated above. @@ -63,7 +94,9 @@ To use this fix with a plugin engine, you must specify the ---------- -This fix performs the timestepping portion of an AIMD simulation. +---------- + +This fix performs the timestepping portion of anAIMD simulation. Both LAMMPS and the engine code (QM or LAMMPS) should define the same system (simulation box, atoms and their types) in their respective input scripts. LAMMPS then begins its timestepping. @@ -83,11 +116,15 @@ This command is part of the MDI package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +Stored values by fix: energy, per-atoms forces, virial. + + + To use LAMMPS as an MDI driver in conjunction with other MDI-enabled atomistic codes, the :doc:`units ` command should be used to specify *real* or *metal* units. This will ensure the correct unit -conversions between LAMMPS and MDI units, which the other codes will -also perform in their preferred units. +conversions between LAMMPS and MDI units. The other code will also +perform similar unit conversions into its preferred units. LAMMPS can also be used as an MDI driver in other unit choices it supports, e.g. *lj*, but then no unit conversion is performed. @@ -100,4 +137,5 @@ Related commands Default """"""" -none +The default for the optional keywords is add = yes, every = 1. + From 8346ae2565ecd51f9d12639aec85285e4a3ab86d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 10 Jun 2022 15:32:41 -0600 Subject: [PATCH 02/22] more edits --- doc/src/fix_mdi_aimd.rst | 39 ++++++++++++++++++--------------------- 1 file changed, 18 insertions(+), 21 deletions(-) diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst index 76524e2721..7b87f369d7 100644 --- a/doc/src/fix_mdi_aimd.rst +++ b/doc/src/fix_mdi_aimd.rst @@ -13,16 +13,16 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *plugin* or *add* of *every* +* keyword = *plugin* or *every* or *add* .. parsed-literal:: - *plugin* args = none + *plugin* args = none + *every* args = Nevery + Nevery = request values from server code once every Nevery steps *add* args = *yes* or *no* yes = add returned value from server code to LAMMPS quantities no = do not add returned values to LAMMPS quantities - *every* args = Nevery - Nevery = request values from server code once every Nevery steps Examples """""""" @@ -37,7 +37,8 @@ Description This command enables LAMMPS to act as a client with another server code that will compute the total energy, per-atom forces, and total -virial for conformations and box size/shape that LAMMPS sends it. +virial for atom conformations and simulation box size/shapes that +LAMMPS sends it. Typically the server code will be a quantum code, hence the name of the fix. However this is not required, the server code could be @@ -52,7 +53,7 @@ below): * perform an ab intitio MD (AIMD) simulation with quantum forces * perform an energy minimziation with quantum forces * perform a nudged elatic band (NEB) calculation with quantum forces -* LAMMPS reads or creates a series of configurations and requests a QM calculation for each one +* requests a QM calculation for a series of independent systems which LAMMPS reads or generates The code coupling performed by this command is done via the `MDI Library `_. @@ -62,23 +63,23 @@ support for MDI. See the :doc:`Howto mdi ` page for more information about how LAMMPS can operate as either an MDI driver or engine. -The examples/mdi directory contains input scripts performing AIMD in -this manner with LAMMPS acting as both a driver and an engine +The examples/mdi directory contains input scripts using this fix, with +two instances of LAMMPS acting as both a driver and an engine (surrogate for a QM code). The examples/mdi/README file explains how -to launch both driver and engine codes so that they communicate using +to launch two driver and engine codes so that they communicate using the MDI library via either MPI or sockets. Any QM code that supports MDI could be used in place of LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi ` page for a current list (March 2022) of such QM codes. -Engine codes can support MDI in either or both of two ways. The -engine code can support being used as a stand-alone code, launched at -the same time as LAMMPS. Or the engine code can support being used as -a plugin library, which LAMMPS loads. See the :doc:`mdi plugin ` -command for how to trigger LAMMPS to load the plugin library. The -examples/mdi/README file explains both use cases: launching both the -driver and engine as stand-alone codes or having the driver code load -an engine as a plugin library. +Engine codes can support MDI in either or both of two ways. It can +support being used as a stand-alone code, launched at the same time as +LAMMPS. Or it can support being used as a plugin library, which +LAMMPS loads. See the :doc:`mdi plugin ` command for how to +trigger LAMMPS to load the plugin library. The examples/mdi/README +file explains both use cases: launching both the driver and engine as +stand-alone codes or having the driver code load an engine as a plugin +library. ---------- @@ -87,10 +88,6 @@ an engine as a plugin library. To use this fix with a plugin engine, you must specify the *plugin* keyword as the last argument, as illustrated above. -.. note:: - - As of April 2022, the *plugin* keyword is needed. In a future - version of the MDI library it will no longer be necessary. ---------- From 407e015c80ec46c23a188747035360eec0317aeb Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 13 Jun 2022 15:46:58 -0600 Subject: [PATCH 03/22] more doc page edits for enhanced fix mdi/qm command --- doc/src/Commands_fix.rst | 2 +- doc/src/Howto_mdi.rst | 18 +- doc/src/fix.rst | 2 +- doc/src/fix_latte.rst | 9 +- doc/src/fix_mdi_aimd.rst | 138 ----------- doc/src/fix_mdi_qm.rst | 232 +++++++++++++++++++ doc/src/mdi.rst | 4 +- src/MDI/{fix_mdi_aimd.cpp => fix_mdi_qm.cpp} | 63 +++-- src/MDI/{fix_mdi_aimd.h => fix_mdi_qm.h} | 12 +- 9 files changed, 297 insertions(+), 183 deletions(-) delete mode 100644 doc/src/fix_mdi_aimd.rst create mode 100644 doc/src/fix_mdi_qm.rst rename src/MDI/{fix_mdi_aimd.cpp => fix_mdi_qm.cpp} (86%) rename src/MDI/{fix_mdi_aimd.h => fix_mdi_qm.h} (89%) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 7dc3f324b4..e7a9f71b79 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -103,7 +103,7 @@ OPT. * :doc:`lb/viscous ` * :doc:`lineforce ` * :doc:`manifoldforce ` - * :doc:`mdi/aimd ` + * :doc:`mdi/qm ` * :doc:`meso/move ` * :doc:`mol/swap ` * :doc:`momentum (k) ` diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index f5aab0be22..f9147f44d9 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -63,12 +63,18 @@ The package also provides a :doc:`mdi plugin ` command which enables LAMMPS to operate as an MDI driver and load an MDI engine as a plugin library. -The package also has a `fix mdi/aimd ` command in which -LAMMPS operates as an MDI driver to perform *ab initio* MD simulations -in conjunction with a quantum mechanics code. Its post_force() method -illustrates how a driver issues MDI commands to another code. This -command can be used to couple to an MDI engine which is either a -stand-alone code or a plugin library. +The package also has a `fix mdi/qm ` command in which +LAMMPS operates as an MDI driver in conjunction with a quantum +mechanics code as an MDI engine. The post_force() method of the +fix_mdi_qm.cpp file shows how a driver issues MDI commands to another +code. This command can be used to couple to an MDI engine which is +either a stand-alone code or a plugin library. + +As explained on the `fix mdi/qm ` command doc page, it can +be used to perform *ab initio* MD simulations or energy minimizations, +or to evalute the quantum energy and forces for a series of +independent systems. The examples/mdi directory has example input +scripts for all of these use cases. ---------- diff --git a/doc/src/fix.rst b/doc/src/fix.rst index b0ec47fbe6..ad3fbef77b 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -246,7 +246,7 @@ accelerated styles exist. * :doc:`lb/viscous ` - * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization -* :doc:`mdi/aimd ` - LAMMPS operates as driver for ab initio MD (AIMD) via the MolSSI Driver Interface (MDI) +* :doc:`mdi/qm ` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion * :doc:`mol/swap ` - Monte Carlo atom type swapping with a molecule * :doc:`momentum ` - zero the linear and/or angular momentum of a group of atoms diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst index f75d44e3a4..8a6315fa48 100644 --- a/doc/src/fix_latte.rst +++ b/doc/src/fix_latte.rst @@ -116,13 +116,6 @@ potential energy of the system as part of :doc:`thermodynamic output `. The default setting for this fix is :doc:`fix_modify energy yes `. -The :doc:`fix_modify ` *virial* option is supported by -this fix to add the contribution compute by LATTE to the global -pressure of the system via the :doc:`compute pressure -` command. This can be accessed by -:doc:`thermodynamic output `. The default setting for -this fix is :doc:`fix_modify virial yes `. - The :doc:`fix_modify ` *virial* option is supported by this fix to add the contribution computed by LATTE to the global pressure of the system as part of :doc:`thermodynamic output @@ -137,7 +130,7 @@ energy discussed above. The scalar value calculated by this fix is No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. -The DFTB forces computed by LATTE via this fix are imposed during an +The DFTB forces computed by LATTE via this fix are used during an energy minimization, invoked by the :doc:`minimize ` command. diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst deleted file mode 100644 index 7b87f369d7..0000000000 --- a/doc/src/fix_mdi_aimd.rst +++ /dev/null @@ -1,138 +0,0 @@ -.. index:: fix mdi/qm - -fix mdi/qm command -====================== - -Syntax -"""""" - -.. parsed-literal:: - - fix ID group-ID mdi/qm keyword - -* ID, group-ID are documented in :doc:`fix ` command -* mdi/qm = style name of this fix command -* zero or more keyword/value pairs may be appended -* keyword = *plugin* or *every* or *add* - - .. parsed-literal:: - - *plugin* args = none - *every* args = Nevery - Nevery = request values from server code once every Nevery steps - *add* args = *yes* or *no* - yes = add returned value from server code to LAMMPS quantities - no = do not add returned values to LAMMPS quantities - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix 1 all mdi/aimd - fix 1 all mdi/aimd plugin - -Description -""""""""""" - -This command enables LAMMPS to act as a client with another server -code that will compute the total energy, per-atom forces, and total -virial for atom conformations and simulation box size/shapes that -LAMMPS sends it. - -Typically the server code will be a quantum code, hence the name of -the fix. However this is not required, the server code could be -another classical molecular dynamics code or LAMMPS itself. The -server code must support use of the `MDI Library -`_ as -explained below. - -Example use cases for this fix are the following (discussed further -below): - -* perform an ab intitio MD (AIMD) simulation with quantum forces -* perform an energy minimziation with quantum forces -* perform a nudged elatic band (NEB) calculation with quantum forces -* requests a QM calculation for a series of independent systems which LAMMPS reads or generates - -The code coupling performed by this command is done via the `MDI -Library `_. -LAMMPS runs as an MDI driver (client), and sends MDI commands to an -external MDI engine code (server), e.g. a quantum code which has -support for MDI. See the :doc:`Howto mdi ` page for more -information about how LAMMPS can operate as either an MDI driver or -engine. - -The examples/mdi directory contains input scripts using this fix, with -two instances of LAMMPS acting as both a driver and an engine -(surrogate for a QM code). The examples/mdi/README file explains how -to launch two driver and engine codes so that they communicate using -the MDI library via either MPI or sockets. Any QM code that supports -MDI could be used in place of LAMMPS acting as a QM surrogate. See -the :doc:`Howto mdi ` page for a current list (March 2022) -of such QM codes. - -Engine codes can support MDI in either or both of two ways. It can -support being used as a stand-alone code, launched at the same time as -LAMMPS. Or it can support being used as a plugin library, which -LAMMPS loads. See the :doc:`mdi plugin ` command for how to -trigger LAMMPS to load the plugin library. The examples/mdi/README -file explains both use cases: launching both the driver and engine as -stand-alone codes or having the driver code load an engine as a plugin -library. - ----------- - - - -To use this fix with a plugin engine, you must specify the -*plugin* keyword as the last argument, as illustrated above. - - ----------- - ----------- - -This fix performs the timestepping portion of anAIMD simulation. -Both LAMMPS and the engine code (QM or LAMMPS) should define the same -system (simulation box, atoms and their types) in their respective -input scripts. LAMMPS then begins its timestepping. - -At the point in each timestep when LAMMPS needs the force on each -atom, it communicates with the engine code. It sends the current -simulation box size and shape (if they change dynamically, e.g. during -an NPT simulation), and the current atom coordinates. The engine code -computes quantum forces on each atom and returns them to LAMMPS. If -LAMMPS also needs the system energy and/or virial, it requests those -values from the engine code as well. - -Restrictions -"""""""""""" - -This command is part of the MDI package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. - -Stored values by fix: energy, per-atoms forces, virial. - - - -To use LAMMPS as an MDI driver in conjunction with other MDI-enabled -atomistic codes, the :doc:`units ` command should be used to -specify *real* or *metal* units. This will ensure the correct unit -conversions between LAMMPS and MDI units. The other code will also -perform similar unit conversions into its preferred units. - -LAMMPS can also be used as an MDI driver in other unit choices it -supports, e.g. *lj*, but then no unit conversion is performed. - -Related commands -"""""""""""""""" - -:doc:`mdi engine ` - -Default -""""""" - -The default for the optional keywords is add = yes, every = 1. - diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst new file mode 100644 index 0000000000..c0d3d69932 --- /dev/null +++ b/doc/src/fix_mdi_qm.rst @@ -0,0 +1,232 @@ +.. index:: fix mdi/qm + +fix mdi/qm command +====================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID mdi/qm keyword + +* ID, group-ID are documented in :doc:`fix ` command +* mdi/qm = style name of this fix command +* zero or more keyword/value pairs may be appended +* keyword = *add* or *every* + + .. parsed-literal:: + + *add* args = *yes* or *no* + yes = add returned value from server code to LAMMPS quantities + no = do not add returned values to LAMMPS quantities + *every* args = Nevery + Nevery = request values from server code once every Nevery steps + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all mdi/qm + fix 1 all mdi/qm add no every 100 + +Description +""""""""""" + +This command enables LAMMPS to act as a client with another server +code that will compute the total energy, per-atom forces, and total +virial for atom conformations and simulation box size/shapes that +LAMMPS sends it. + +Typically the server code will be a quantum mechanics (QM) code, hence +the name of the fix. However this is not required, the server code +could be another classical molecular dynamics code or LAMMPS itself. +The server code must support use of the `MDI Library +`_ as +explained below. + +These are example use cases for this fix, discussed further below: + +* perform an ab intitio MD (AIMD) simulation with quantum forces +* perform an energy minimziation with quantum forces +* perform a nudged elatic band (NEB) calculation with quantum forces +* perform a QM calculation for a series of independent systems which LAMMPS reads or generates + +The code coupling performed by this command is done via the `MDI +Library `_. +LAMMPS runs as an MDI driver (client), and sends MDI commands to an +external MDI engine code (server), e.g. a QM code which has support +for MDI. See the :doc:`Howto mdi ` page for more +information about how LAMMPS can operate as either an MDI driver or +engine. + +The examples/mdi directory contains input scripts using this fix in +the various use cases listed above. In each case, two instances of +LAMMPS are used, once as an MDI driver, once as an MDI engine +(surrogate for a QM code). The examples/mdi/README file explains how +to launch two codes so that they communicate via the MDI library using +either MPI or sockets. Any QM code that supports MDI could be used in +place of LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi +` page for a current list (March 2022) of such QM codes. + +Note that an engine code can support MDI in either or both of two +modes. It can be used as a stand-alone code, launched at the same +time as LAMMPS. Or it can be used as a plugin library, which LAMMPS +loads. See the :doc:`mdi plugin ` command for how to trigger +LAMMPS to load a plugin library. The examples/mdi/README file +explains how to launch the two codes in either mode. + +---------- + +The *add* keyword setting of *yes* or *no* determines whether the +energy and forces returned by the QM code will be added to the LAMMPS +internal energy and forces or not. If the setting is *no* then the +default :doc:`fix_modify energy ` and :doc:`fix_modify +virial ` settings are also set to *no* and your input +scripts should not set them to yes. See more details on these +fix_modify settings below. + +Whatever the setting for the *add* keyword, the QM energy, forces, and +virial will be stored by the fix, so they can be accessed by other +commands. See details below. + +The *every* keyword determines how often the QM code will be invoked +during a dynamics run with the current LAMMPS simulation box and +configuration of atoms. The QM code will be called once every +*Nevery* timesteps. + +---------- + +3 example use cases: + +(1) To run an ab initio MD (AIMD) dynamics simulation, or an energy +minimization with QM forces, or a multi-replica NEB calculation, use +*add yes* and *every 1* (the defaults). This is so that every time +LAMMPS needs energy and forces, the QM code will be invoked. + +Both LAMMPS and the QM code should define the same system (simulation +box, atoms and their types) in their respective input scripts. Note +that on this scenario, it may not be necessary for LAMMPS to define a +pair style or use a neighbor list. + +LAMMPS will then perform the timestepping for the simulation. At the +point in each timestep when LAMMPS needs the force on each atom, it +communicates with the engine code. It sends the current simulation +box size and shape (if they change dynamically, e.g. during an NPT +simulation), and the current atom coordinates. The engine code +computes quantum forces on each atom and returns them to LAMMPS. If +LAMMPS also needs the system energy and/or virial, it requests those +values from the engine code as well. + +(2) To run dynamics with a LAMMPS interatomic potential, and evaluate +the QM energy and forces once every 1000 steps, use *add no* and +*every 1000*. This could be useful for using an MD run to generate +randomized configurations which then generate QM data for training a +machine learning potential. A :doc:`dump custom ` command could +be invoked every 1000 steps to dump the atom coordinates and QM forces +to a file. Likewise the QM energy could be output with the +:doc:`thermo_style custom ` command. + +(3) To do a QM evaulation of energy and forces for a series of *N* +independent systems (simulation box and atoms), use *add no* and +*every 1*. Write a LAMMPS input script which loops over the *N* +systems. See the :doc:`Howto multiple ` doc page for +details on looping and removing old systems. The series of systems +could be initialized by reading them from data files with +:doc:`read_data ` commands. Or, for example, by using the +:doc:`lattice ` , :doc:`create_atoms `, +:doc:`delete_atoms `, and/or :doc:`displace_atoms +random ` commands to generate a series of different +systems. At the end of the loop perform :doc:`run 0 ` +and :doc:`write_dump ` commands to invoke the QM code +and output the QM energy and forces. As in (2) this be useful +to generate QM data for training a machine learning potential. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. + +The :doc:`fix_modify ` *energy* option is supported by +this fix to add the potential energy computed by the QM code to the +global potential energy of the system as part of :doc:`thermodynamic +output `. The default setting for this fix is +:doc:`fix_modify energy yes `, unless the *add* keyword is +set to *no*, in which case the default setting is *no*. + +The :doc:`fix_modify ` *virial* option is supported by +this fix to add the contribution computed by the QM code to the global +pressure of the system as part of :doc:`thermodynamic output +`. The default setting for this fix is :doc:`fix_modify +virial yes `, unless the *add* keyword is set to *no*, in +which case the default setting is *no*. + +This fix computes a global scalar which can be accessed by various +:doc:`output commands `. The scalar is the energy +returned by the QM code. The scalar value calculated by this fix is +"extensive". + +This fix also computes a global vector with of length 6 which contains +the symmetric virial tensor values returned by the QM code. It can +likewise be accessed by various :doc:`output commands `. + +The ordering of values in the symmetric virial tensor is as follows: +vxx, vyy, vzz, vxy, vxz, vyz. The values will be in pressure +:doc:`units `. + +This fix also computes a peratom array with 3 columns which contains +the peratom forces returned by the QM code. It can likewise be +accessed by various :doc:`output commands `. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +Assuming the *add* keyword is set to *yes* (the default), the forces +computed by the QM code are used during an energy minimization, +invoked by the :doc:`minimize ` command. + +.. note:: + + If you want the potential energy associated with the QM forces to + be included in the total potential energy of the system (the + quantity being minimized), you MUST not disable the + :doc:`fix_modify ` *energy* option for this fix, which + means the *add* keyword should also be set to *yes* (the default). + + +Restrictions +"""""""""""" + +This command is part of the MDI package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +The QM code does not currently compute and return per-atom energy or +per-atom virial contributions. So they will not show up as part of +the calculations performed by the :doc:`compute pe/atom +` or :doc:`compute stress/atom ` +commands. + +To use LAMMPS as an MDI driver in conjunction with other MDI-enabled +codes (MD or QM codes), the :doc:`units ` command should be +used to specify *real* or *metal* units. This will ensure the correct +unit conversions between LAMMPS and MDI units. The other code will +also perform similar unit conversions into its preferred units. + +LAMMPS can also be used as an MDI driver in other unit choices it +supports, e.g. *lj*, but then no unit conversion is performed. + +Related commands +"""""""""""""""" + +:doc:`mdi plugin `, :doc:`mdi engine ` + +Default +""""""" + +The default for the optional keywords is add = yes, every = 1. + diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 3a6f0234fc..73e245697e 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -270,7 +270,7 @@ The *command* keyword is required. It specifies a LAMMPS input script command (as a single argument in quotes if it is multiple words). Once the plugin library is launched, LAMMPS will execute this command. Other previously-defined commands in the input script, such as the -:doc:`fix mdi/aimd ` command, should perform MDI +:doc:`fix mdi/qm ` command, should perform MDI communication with the engine, while the specified *command* executes. Note that if *command* is an :doc:`include ` command, then it could specify a filename with multiple LAMMPS commands. @@ -304,7 +304,7 @@ supports, e.g. *lj*, but then no unit conversion is performed. Related commands """""""""""""""" -:doc:`fix mdi/aimd ` +:doc:`fix mdi/qm ` Default """"""" diff --git a/src/MDI/fix_mdi_aimd.cpp b/src/MDI/fix_mdi_qm.cpp similarity index 86% rename from src/MDI/fix_mdi_aimd.cpp rename to src/MDI/fix_mdi_qm.cpp index c878d183d3..2f38864198 100644 --- a/src/MDI/fix_mdi_aimd.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "fix_mdi_aimd.h" +#include "fix_mdi_qm.h" #include "atom.h" #include "comm.h" #include "domain.h" @@ -27,10 +27,8 @@ enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports /* ---------------------------------------------------------------------- */ -FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 3) error->all(FLERR, "Illegal fix mdi/aimd command"); - scalar_flag = 1; global_freq = 1; extscalar = 1; @@ -40,8 +38,8 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // check requirements for LAMMPS to work with MDI as an engine - if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs"); - + if (atom->tag_enable == 0) + error->all(FLERR, "Cannot use MDI engine without atom IDs"); if (atom->natoms && atom->tag_consecutive() == 0) error->all(FLERR, "MDI engine requires consecutive atom IDs"); @@ -50,7 +48,28 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) int role; MDI_Get_role(&role); if (role != MDI_DRIVER) - error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/aimd"); + error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/qm"); + + // optional args + + addflag = 1; + every = 1; + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"add") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); + if (strcmp(arg[iarg],"yes") == 0) addflag = 1; + else if (strcmp(arg[iarg],"no") == 0) addflag = 0; + else error->all(FLERR,"Illegal fix mdi/qm command"); + iarg += 2; + } else if (strcmp(arg[iarg],"every") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); + every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + if (every < 0) error->all(FLERR,"Illegal fix mdi/qm command"); + iarg += 2; + } else error->all(FLERR,"Illegal fix mdi/qm command"); + } // mdicomm will be one-time initialized in init() // cannot be done here for a plugin library, b/c mdi plugin command is later @@ -78,7 +97,7 @@ FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) /* ---------------------------------------------------------------------- */ -FixMDIAimd::~FixMDIAimd() +FixMDIQM::~FixMDIQM() { // send exit command to engine if it is a stand-alone code // for plugin, this happens in MDIPlugin::plugin_wrapper() @@ -96,7 +115,7 @@ FixMDIAimd::~FixMDIAimd() /* ---------------------------------------------------------------------- */ -int FixMDIAimd::setmask() +int FixMDIQM::setmask() { int mask = 0; mask |= PRE_REVERSE; @@ -107,7 +126,7 @@ int FixMDIAimd::setmask() /* ---------------------------------------------------------------------- */ -void FixMDIAimd::init() +void FixMDIQM::init() { if (mdicomm != MDI_COMM_NULL) return; @@ -120,25 +139,27 @@ void FixMDIAimd::init() if (mdicomm == MDI_COMM_NULL) { plugin = 0; MDI_Accept_communicator(&mdicomm); - if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine"); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); } else { plugin = 1; int method; MDI_Get_method(&method, mdicomm); - if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine"); + if (method != MDI_PLUGIN) + error->all(FLERR, "MDI internal error for plugin engine"); } } /* ---------------------------------------------------------------------- */ -void FixMDIAimd::setup(int vflag) +void FixMDIQM::setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ -void FixMDIAimd::setup_pre_reverse(int eflag, int vflag) +void FixMDIQM::setup_pre_reverse(int eflag, int vflag) { pre_reverse(eflag, vflag); } @@ -147,14 +168,14 @@ void FixMDIAimd::setup_pre_reverse(int eflag, int vflag) store eflag, so can use it in post_force to request energy ------------------------------------------------------------------------- */ -void FixMDIAimd::pre_reverse(int eflag, int /*vflag*/) +void FixMDIQM::pre_reverse(int eflag, int /*vflag*/) { eflag_caller = eflag; } /* ---------------------------------------------------------------------- */ -void FixMDIAimd::post_force(int vflag) +void FixMDIQM::post_force(int vflag) { int ilocal, ierr; double cell[9]; @@ -266,7 +287,7 @@ void FixMDIAimd::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixMDIAimd::min_post_force(int vflag) +void FixMDIQM::min_post_force(int vflag) { post_force(vflag); } @@ -275,7 +296,7 @@ void FixMDIAimd::min_post_force(int vflag) energy from MDI engine ------------------------------------------------------------------------- */ -double FixMDIAimd::compute_scalar() +double FixMDIQM::compute_scalar() { return engine_energy; } @@ -284,12 +305,12 @@ double FixMDIAimd::compute_scalar() reallocate storage for all atoms if necessary ------------------------------------------------------------------------- */ -void FixMDIAimd::reallocate() +void FixMDIQM::reallocate() { if (atom->natoms <= maxbuf) return; if (3 * atom->natoms > MAXSMALLINT) - error->all(FLERR, "Natoms too large to use with fix mdi/aimd"); + error->all(FLERR, "Natoms too large to use with fix mdi/qm"); maxbuf = atom->natoms; @@ -304,7 +325,7 @@ void FixMDIAimd::reallocate() MDI to/from LAMMPS conversion factors ------------------------------------------------------------------------- */ -void FixMDIAimd::unit_conversions() +void FixMDIQM::unit_conversions() { double angstrom_to_bohr, kelvin_to_hartree, ev_to_hartree, second_to_aut; diff --git a/src/MDI/fix_mdi_aimd.h b/src/MDI/fix_mdi_qm.h similarity index 89% rename from src/MDI/fix_mdi_aimd.h rename to src/MDI/fix_mdi_qm.h index cdb7977c37..88b6a3cd8c 100644 --- a/src/MDI/fix_mdi_aimd.h +++ b/src/MDI/fix_mdi_qm.h @@ -13,22 +13,22 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mdi/aimd,FixMDIAimd); +FixStyle(mdi/qm,FixMDIQM); // clang-format on #else -#ifndef LMP_FIX_MDI_AIMD_H -#define LMP_FIX_MDI_AIMD_H +#ifndef LMP_FIX_MDI_QM_H +#define LMP_FIX_MDI_QM_H #include "fix.h" #include namespace LAMMPS_NS { -class FixMDIAimd : public Fix { +class FixMDIQM : public Fix { public: - FixMDIAimd(class LAMMPS *, int, char **); - ~FixMDIAimd(); + FixMDIQM(class LAMMPS *, int, char **); + ~FixMDIQM(); int setmask(); void init(); From 34863c6c97ed8e88d4fe19d5c5aa36192cb398ca Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 14 Jun 2022 10:14:36 -0600 Subject: [PATCH 04/22] updates to fix_mdi_qm for multiple sims --- doc/src/fix_mdi_qm.rst | 68 ++++---- src/MDI/fix_mdi_qm.cpp | 341 +++++++++++++++++++++++++++-------------- src/MDI/fix_mdi_qm.h | 18 ++- src/MDI/mdi_engine.cpp | 40 ++--- src/MDI/mdi_plugin.cpp | 1 - 5 files changed, 297 insertions(+), 171 deletions(-) diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index c0d3d69932..5c66ac2639 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -13,10 +13,13 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *add* or *every* +* keyword = *virial* or *add* or *every* .. parsed-literal:: + *virial* args = *yes* or *no* + yes = request virial tensor from server code + no = do not request virial tensor from server code *add* args = *yes* or *no* yes = add returned value from server code to LAMMPS quantities no = do not add returned values to LAMMPS quantities @@ -29,6 +32,7 @@ Examples .. code-block:: LAMMPS fix 1 all mdi/qm + fix 1 all mdi/qm virial yes fix 1 all mdi/qm add no every 100 Description @@ -79,13 +83,17 @@ explains how to launch the two codes in either mode. ---------- +The *virial* keyword setting of yes or no determines whether +LAMMPS will request the QM code to also compute and return +a 6-element symmetric virial tensor for the system. + The *add* keyword setting of *yes* or *no* determines whether the -energy and forces returned by the QM code will be added to the LAMMPS -internal energy and forces or not. If the setting is *no* then the -default :doc:`fix_modify energy ` and :doc:`fix_modify -virial ` settings are also set to *no* and your input -scripts should not set them to yes. See more details on these -fix_modify settings below. +energy and forces and virial returned by the QM code will be added to +the LAMMPS internal energy and forces and virial or not. If the +setting is *no* then the default :doc:`fix_modify energy ` +and :doc:`fix_modify virial ` settings are also set to +*no* and your input scripts should not set them to yes. See more +details on these fix_modify settings below. Whatever the setting for the *add* keyword, the QM energy, forces, and virial will be stored by the fix, so they can be accessed by other @@ -103,30 +111,36 @@ configuration of atoms. The QM code will be called once every (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy minimization with QM forces, or a multi-replica NEB calculation, use *add yes* and *every 1* (the defaults). This is so that every time -LAMMPS needs energy and forces, the QM code will be invoked. +LAMMPS needs energy and forces, the QM code will be invoked. Both LAMMPS and the QM code should define the same system (simulation box, atoms and their types) in their respective input scripts. Note that on this scenario, it may not be necessary for LAMMPS to define a pair style or use a neighbor list. -LAMMPS will then perform the timestepping for the simulation. At the -point in each timestep when LAMMPS needs the force on each atom, it -communicates with the engine code. It sends the current simulation -box size and shape (if they change dynamically, e.g. during an NPT -simulation), and the current atom coordinates. The engine code -computes quantum forces on each atom and returns them to LAMMPS. If -LAMMPS also needs the system energy and/or virial, it requests those -values from the engine code as well. +LAMMPS will then perform the timestepping or minimization iterations +for the simulation. At the point in each timestep or iteration when +LAMMPS needs the force on each atom, it communicates with the engine +code. It sends the current simulation box size and shape (if they +change dynamically, e.g. during an NPT simulation), and the current +atom coordinates. The engine code computes quantum forces on each +atom and the total energy of the system and returns them to LAMMPS. + +Note that if the AIMD simulation is an NPT or NPH model, or the energy +minimization includesf :doc:`fix box relax ` to +equilibrate the box size/shape, then LAMMPS computes a pressure. This +means the *virial* keyword should be set to *yes* so that the QM +contribution to the pressure can be included. (2) To run dynamics with a LAMMPS interatomic potential, and evaluate the QM energy and forces once every 1000 steps, use *add no* and *every 1000*. This could be useful for using an MD run to generate -randomized configurations which then generate QM data for training a -machine learning potential. A :doc:`dump custom ` command could -be invoked every 1000 steps to dump the atom coordinates and QM forces -to a file. Likewise the QM energy could be output with the -:doc:`thermo_style custom ` command. +randomized configurations which are then passed to the QM code to +produce training data for a machine learning potential. A :doc:`dump +custom ` command could be invoked every 1000 steps to dump the +atom coordinates and QM forces to a file. Likewise the QM energy and +virial could be output with the :doc:`thermo_style custom +` command. (3) To do a QM evaulation of energy and forces for a series of *N* independent systems (simulation box and atoms), use *add no* and @@ -138,10 +152,10 @@ could be initialized by reading them from data files with :doc:`lattice ` , :doc:`create_atoms `, :doc:`delete_atoms `, and/or :doc:`displace_atoms random ` commands to generate a series of different -systems. At the end of the loop perform :doc:`run 0 ` -and :doc:`write_dump ` commands to invoke the QM code -and output the QM energy and forces. As in (2) this be useful -to generate QM data for training a machine learning potential. +systems. At the end of the loop perform :doc:`run 0 ` and +:doc:`write_dump ` commands to invoke the QM code and +output the QM energy and forces. As in (2) this be useful to produce +QM data for training a machine learning potential. ---------- @@ -228,5 +242,5 @@ Related commands Default """"""" -The default for the optional keywords is add = yes, every = 1. - +The default for the optional keywords are virial = no, add = yes, +every = 1. diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 2f38864198..7ef03f0e7a 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -29,13 +29,6 @@ enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - scalar_flag = 1; - global_freq = 1; - extscalar = 1; - energy_global_flag = 1; - virial_global_flag = 1; - thermo_energy = thermo_virial = 1; - // check requirements for LAMMPS to work with MDI as an engine if (atom->tag_enable == 0) @@ -52,12 +45,19 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // optional args + virialflag = 0; addflag = 1; every = 1; int iarg = 3; while (iarg < narg) { - if (strcmp(arg[iarg],"add") == 0) { + if (strcmp(arg[iarg],"virial") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); + if (strcmp(arg[iarg],"yes") == 0) virialflag = 1; + else if (strcmp(arg[iarg],"no") == 0) virialflag = 0; + else error->all(FLERR,"Illegal fix mdi/qm command"); + iarg += 2; + } else if (strcmp(arg[iarg],"add") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); if (strcmp(arg[iarg],"yes") == 0) addflag = 1; else if (strcmp(arg[iarg],"no") == 0) addflag = 0; @@ -66,18 +66,40 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) } else if (strcmp(arg[iarg],"every") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (every < 0) error->all(FLERR,"Illegal fix mdi/qm command"); + if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; } else error->all(FLERR,"Illegal fix mdi/qm command"); } + // fix output settings are based on optional keywords + + scalar_flag = 1; + global_freq = every; + extscalar = 1; + + if (virialflag) { + vector_flag = 1; + size_vector = 6; + extvector = 1; + } + + if (addflag) { + energy_global_flag = 1; + virial_global_flag = 1; + thermo_energy = thermo_virial = 1; + } + // mdicomm will be one-time initialized in init() // cannot be done here for a plugin library, b/c mdi plugin command is later mdicomm = MDI_COMM_NULL; - // storage for all atoms + // peratom storage, both for nlocal and global natoms + fqm = nullptr; + maxlocal = 0; + + ibuf1 = ibuf1all = nullptr; buf3 = buf3all = nullptr; maxbuf = 0; @@ -93,6 +115,17 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) unit_conversions(); nprocs = comm->nprocs; + + // initialize outputs + + qm_energy = 0.0; + if (virialflag) { + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; + } + sumflag = 0; + } } /* ---------------------------------------------------------------------- */ @@ -109,6 +142,10 @@ FixMDIQM::~FixMDIQM() // clean up + memory->destroy(fqm); + + memory->destroy(ibuf1); + memory->destroy(ibuf1all); memory->destroy(buf3); memory->destroy(buf3all); } @@ -128,26 +165,38 @@ int FixMDIQM::setmask() void FixMDIQM::init() { - if (mdicomm != MDI_COMM_NULL) return; - // one-time auto-detect whether engine is stand-alone code or plugin library // also initializes mdicomm - // plugin = 0/1 for engine = stand-alone code vs plugin library - - MDI_Get_communicator(&mdicomm, 0); + // set plugin = 0/1 for engine = stand-alone code vs plugin library if (mdicomm == MDI_COMM_NULL) { - plugin = 0; - MDI_Accept_communicator(&mdicomm); - if (mdicomm == MDI_COMM_NULL) - error->all(FLERR, "MDI unable to connect to stand-alone engine"); - } else { - plugin = 1; - int method; - MDI_Get_method(&method, mdicomm); - if (method != MDI_PLUGIN) - error->all(FLERR, "MDI internal error for plugin engine"); + MDI_Get_communicator(&mdicomm, 0); + if (mdicomm == MDI_COMM_NULL) { + plugin = 0; + MDI_Accept_communicator(&mdicomm); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); + } else { + plugin = 1; + int method; + MDI_Get_method(&method, mdicomm); + if (method != MDI_PLUGIN) + error->all(FLERR, "MDI internal error for plugin engine"); + } } + + // send natoms, atom types, and simulation box to engine + // this will trigger setup of a new system + // subsequent calls in post_force() will be for same system until new init() + + int ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + int n = static_cast (atom->natoms); + ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + send_types(); + send_box(); } /* ---------------------------------------------------------------------- */ @@ -159,59 +208,25 @@ void FixMDIQM::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixMDIQM::setup_pre_reverse(int eflag, int vflag) -{ - pre_reverse(eflag, vflag); -} - -/* ---------------------------------------------------------------------- - store eflag, so can use it in post_force to request energy -------------------------------------------------------------------------- */ - -void FixMDIQM::pre_reverse(int eflag, int /*vflag*/) -{ - eflag_caller = eflag; -} - -/* ---------------------------------------------------------------------- */ - void FixMDIQM::post_force(int vflag) { - int ilocal, ierr; - double cell[9]; + int index, ierr; - int eflag = eflag_caller; - ev_init(eflag, vflag); + // skip if timestep is not a multiple of every + + if (update->ntimestep % every) return; + + // reallocate peratom storage if necessary, both natoms and nlocal + + reallocate(); // if simulation box dynamically changes, send current box to MDI engine - if (domain->box_change_size || domain->box_change_shape) { - ierr = MDI_Send_command(">CELL_DISPL", mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); - cell[0] = domain->boxlo[0] * lmp2mdi_length; - cell[1] = domain->boxlo[1] * lmp2mdi_length; - cell[2] = domain->boxlo[2] * lmp2mdi_length; - ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); - - ierr = MDI_Send_command(">CELL", mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL command"); - cell[0] = domain->boxhi[0] - domain->boxlo[0]; - cell[1] = 0.0; - cell[2] = 0.0; - cell[3] = domain->xy; - cell[4] = domain->boxhi[1] - domain->boxlo[1]; - cell[5] = 0.0; - cell[6] = domain->xz; - cell[7] = domain->yz; - cell[8] = domain->boxhi[2] - domain->boxlo[2]; - ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL data"); - } + if (domain->box_change_size || domain->box_change_shape) + send_box(); // gather all coords, ordered by atomID - reallocate(); memset(buf3, 0, 3 * atom->natoms * sizeof(double)); double **x = atom->x; @@ -219,13 +234,14 @@ void FixMDIQM::post_force(int vflag) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - ilocal = static_cast(tag[i]) - 1; - buf3[3 * ilocal + 0] = x[i][0] * lmp2mdi_length; - buf3[3 * ilocal + 1] = x[i][1] * lmp2mdi_length; - buf3[3 * ilocal + 2] = x[i][2] * lmp2mdi_length; + index = static_cast(tag[i]) - 1; + buf3[3 * index + 0] = x[i][0] * lmp2mdi_length; + buf3[3 * index + 1] = x[i][1] * lmp2mdi_length; + buf3[3 * index + 2] = x[i][2] * lmp2mdi_length; } - MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + int n = static_cast (atom->natoms); + MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world); // send current coords to MDI engine @@ -234,42 +250,54 @@ void FixMDIQM::post_force(int vflag) ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >COORDS data"); + // request potential energy from MDI engine + // this triggers engine to perform QM calculation + // qm_energy = fix output for global QM energy + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: natoms, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: natoms, MPI_DOUBLE, 0, world); + MPI_Bcast(buf3, 3 * n, MPI_DOUBLE, 0, world); - // add forces to owned atoms - // use atomID to index into ordered buf3 - - double **f = atom->f; + // fqm = fix output for peratom QM forces + // use atomID of local atoms to index into ordered buf3 for (int i = 0; i < nlocal; i++) { - ilocal = static_cast(tag[i]) - 1; - f[i][0] += buf3[3 * ilocal + 0] * mdi2lmp_force; - f[i][1] += buf3[3 * ilocal + 1] * mdi2lmp_force; - f[i][2] += buf3[3 * ilocal + 2] * mdi2lmp_force; + index = static_cast(tag[i]) - 1; + fqm[i][0] = buf3[3 * index + 0] * mdi2lmp_force; + fqm[i][1] = buf3[3 * index + 1] * mdi2lmp_force; + fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force; } - // optionally request potential energy from MDI engine + // optionally add forces to owned atoms + // use atomID of local atoms to index into ordered buf3 - if (eflag_global) { - ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: f; + for (int i = 0; i < nlocal; i++) { + index = static_cast(tag[i]) - 1; + f[i][0] += buf3[3 * index + 0] * mdi2lmp_force; + f[i][1] += buf3[3 * index + 1] * mdi2lmp_force; + f[i][2] += buf3[3 * index + 2] * mdi2lmp_force; + } } // optionally request pressure tensor from MDI engine, convert to virial // divide by nprocs so each proc stores a portion + // MPI_Allreduce is performed in compute_vector() + // qm_virial = fix output for global QM virial - if (vflag_global) { + if (virialflag) { double ptensor[6]; ierr = MDI_Send_command("all(FLERR, "MDI: xprd * domain->yprd * domain->zprd; for (int i = 0; i < 6; i++) { ptensor[i] *= mdi2lmp_pressure; - virial[i] = ptensor[i] * volume / force->nktv2p / nprocs; + qm_virial[i] = ptensor[i] * volume / force->nktv2p / nprocs; } + sumflag = 0; + } + + // optionally set fix->virial + + if (virialflag && addflag) { + for (int i = 0; i < 6; i++) + virial[i] = qm_virial[i]; } } @@ -298,27 +334,111 @@ void FixMDIQM::min_post_force(int vflag) double FixMDIQM::compute_scalar() { - return engine_energy; + return qm_energy; } /* ---------------------------------------------------------------------- - reallocate storage for all atoms if necessary + virial from MDI engine +------------------------------------------------------------------------- */ + +double FixMDIQM::compute_vector(int n) +{ + // only sum across procs one time + + if (sumflag == 0) { + MPI_Allreduce(qm_virial, qm_virial_all, 6, MPI_DOUBLE, MPI_SUM, world); + sumflag = 1; + } + + return qm_virial_all[n]; +} + +/* ---------------------------------------------------------------------- + reallocate storage for local and global and atoms if needed ------------------------------------------------------------------------- */ void FixMDIQM::reallocate() { - if (atom->natoms <= maxbuf) return; + if (atom->nlocal > maxlocal) { + maxlocal = atom->nmax; + memory->destroy(fqm); + memory->create(fqm, maxlocal, 3, "mdi:fqm"); + array_atom = fqm; + } - if (3 * atom->natoms > MAXSMALLINT) - error->all(FLERR, "Natoms too large to use with fix mdi/qm"); + if (atom->natoms > maxbuf) { + bigint nsize = atom->natoms * 3; + if (nsize > MAXSMALLINT) + error->all(FLERR, "Natoms too large to use with fix mdi/qm"); + + maxbuf = static_cast (atom->natoms); + memory->destroy(ibuf1); + memory->destroy(buf3); + memory->destroy(buf3all); + memory->create(ibuf1, maxbuf, "mdi:ibuf1"); + memory->create(ibuf1all, maxbuf, "mdi:ibuf1all"); + memory->create(buf3, 3 * maxbuf, "mdi:buf3"); + memory->create(buf3all, 3 * maxbuf, "mdi:buf3all"); + } +} - maxbuf = atom->natoms; +/* ---------------------------------------------------------------------- + send numeric atom types to MDI engine +------------------------------------------------------------------------- */ - memory->destroy(buf3); - memory->destroy(buf3all); +void FixMDIQM::send_types() +{ + memset(ibuf1, 0, atom->natoms * sizeof(int)); - memory->create(buf3, 3 * maxbuf, "mdi:buf3"); - memory->create(buf3all, 3 * maxbuf, "mdi:buf3all"); + // use local atomID to index into ordered ibuf1 + + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + + int index; + for (int i = 0; i < nlocal; i++) { + index = static_cast(tag[i]) - 1; + ibuf1[index] = type[i]; + } + + int n = static_cast (atom->natoms); + MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); + + int ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES data"); +} + + +/* ---------------------------------------------------------------------- + send simulation box size and shape to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQM::send_box() +{ + double cell[9]; + + int ierr = MDI_Send_command(">CELL_DISPL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); + cell[0] = domain->boxlo[0] * lmp2mdi_length; + cell[1] = domain->boxlo[1] * lmp2mdi_length; + cell[2] = domain->boxlo[2] * lmp2mdi_length; + ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + + ierr = MDI_Send_command(">CELL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL command"); + cell[0] = domain->boxhi[0] - domain->boxlo[0]; + cell[1] = 0.0; + cell[2] = 0.0; + cell[3] = domain->xy; + cell[4] = domain->boxhi[1] - domain->boxlo[1]; + cell[5] = 0.0; + cell[6] = domain->xz; + cell[7] = domain->yz; + cell[8] = domain->boxhi[2] - domain->boxlo[2]; + ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL data"); } /* ---------------------------------------------------------------------- @@ -384,17 +504,4 @@ void FixMDIQM::unit_conversions() ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p; mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } - - // velocity units = distance/time - - mdi2lmp_velocity = 1.0; - lmp2mdi_velocity = 1.0; - - if (lmpunits == REAL) { - lmp2mdi_velocity = angstrom_to_bohr / (1.0e-15 * second_to_aut); - mdi2lmp_velocity = 1.0 / lmp2mdi_velocity; - } else if (lmpunits == METAL) { - lmp2mdi_velocity = angstrom_to_bohr / (1.0e-12 * second_to_aut); - mdi2lmp_velocity = 1.0 / lmp2mdi_velocity; - } } diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 88b6a3cd8c..95b4bcbe6d 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -33,22 +33,25 @@ class FixMDIQM : public Fix { void init(); void setup(int); - void setup_pre_reverse(int, int); - void pre_reverse(int, int); void post_force(int); void min_post_force(int); double compute_scalar(); + double compute_vector(int); private: int nprocs; + int virialflag,addflag,every; int plugin; + int maxlocal; + int sumflag; + + double qm_energy; + int lmpunits; + double qm_virial[6],qm_virial_all[6]; + double **fqm; MDI_Comm mdicomm; - int eflag_caller; - double engine_energy; - int lmpunits; - // unit conversion factors double lmp2mdi_length, mdi2lmp_length; @@ -60,11 +63,14 @@ class FixMDIQM : public Fix { // buffers for MDI comm int maxbuf; + int *ibuf1, *ibuf1all; double *buf3, *buf3all; // methods void reallocate(); + void send_types(); + void send_box(); void unit_conversions(); }; diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index f2b96cb69a..c5fc7e0b50 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -135,7 +135,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp) ibuf1 = ibuf1all = nullptr; maxatom = 0; - sys_natoms = atom->natoms; + sys_natoms = static_cast (atom->natoms); reallocate(); nsteps = 0; @@ -1239,7 +1239,7 @@ void MDIEngine::receive_velocities() void MDIEngine::receive_double3(int which) { - int n = 3 * atom->natoms; + int n = 3 * sys_natoms; int ierr = MDI_Recv(buf3, n, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: natoms * MDI_LABEL_LENGTH]; - memset(labels, ' ', atom->natoms * MDI_LABEL_LENGTH); + auto labels = new char[sys_natoms * MDI_LABEL_LENGTH]; + memset(labels, ' ', sys_natoms * MDI_LABEL_LENGTH); - memset(ibuf1, 0, atom->natoms * sizeof(int)); + memset(ibuf1, 0, sys_natoms * sizeof(int)); // use atomID to index into ordered ibuf1 @@ -1370,17 +1370,17 @@ void MDIEngine::send_labels() ibuf1[ilocal] = type[i]; } - MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world); + MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world); if (comm->me == 0) { - for (int iatom = 0; iatom < atom->natoms; iatom++) { + for (int iatom = 0; iatom < sys_natoms; iatom++) { std::string label = std::to_string(ibuf1all[iatom]); int label_len = std::min(int(label.length()), MDI_LABEL_LENGTH); strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len); } } - int ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm); + int ierr = MDI_Send(labels, sys_natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm); if (ierr) error->all(FLERR, "MDI: (atom->natoms); - int ierr = MDI_Send(&natoms, 1, MDI_INT, mdicomm); + int ierr = MDI_Send(&sys_natoms, 1, MDI_INT, mdicomm); if (ierr != 0) error->all(FLERR, "MDI: natoms * sizeof(double)); + memset(buf1, 0, sys_natoms * sizeof(double)); // use atomID to index into ordered buf1 @@ -1467,9 +1466,9 @@ void MDIEngine::send_double1(int which) } } - MPI_Reduce(buf1, buf1all, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(buf1, buf1all, sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world); - int ierr = MDI_Send(buf1all, atom->natoms, MDI_DOUBLE, mdicomm); + int ierr = MDI_Send(buf1all, sys_natoms, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: natoms * sizeof(int)); + memset(ibuf1, 0, sys_natoms * sizeof(int)); // use atomID to index into ordered ibuf1 @@ -1498,9 +1497,9 @@ void MDIEngine::send_int1(int which) } } - MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world); + MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send(ibuf1all, atom->natoms, MDI_INT, mdicomm); + int ierr = MDI_Send(ibuf1all, sys_natoms, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: natoms * sizeof(double)); + memset(buf3, 0, 3 * sys_natoms * sizeof(double)); // use atomID to index into ordered buf3 @@ -1547,9 +1546,9 @@ void MDIEngine::send_double3(int which) } } - MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(buf3, buf3all, 3 * sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world); - int ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm); + int ierr = MDI_Send(buf3all, 3 * sys_natoms, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine"); + bigint nsize = (bigint) sys_natoms * 3; + if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine"); maxatom = sys_natoms; diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 3c8e38481d..c2add38266 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -19,7 +19,6 @@ #include "mdi_plugin.h" #include "error.h" -#include "fix_mdi_aimd.h" #include "input.h" #include "modify.h" From a5745d925a2b1cf44e89815ee6dca4ea7be2e7c8 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 14 Jun 2022 17:29:01 -0600 Subject: [PATCH 05/22] new examples and debugging code changes --- examples/mdi/README | 148 ++++++++++++++++-- examples/mdi/in.aimd.driver | 3 +- examples/mdi/in.aimd.driver.plugin | 5 +- examples/mdi/in.aimd.engine | 9 +- .../mdi/{in.sequence => in.sequence.python} | 0 examples/mdi/in.series.alone | 43 +++++ examples/mdi/in.series.driver | 48 ++++++ examples/mdi/in.series.driver.plugin | 44 ++++++ examples/mdi/in.series.engine | 17 ++ examples/mdi/in.snapshot.alone | 36 +++++ examples/mdi/in.snapshot.driver | 41 +++++ examples/mdi/in.snapshot.driver.plugin | 46 ++++++ examples/mdi/in.snapshot.engine | 17 ++ examples/mdi/sequence_driver.py | 2 +- src/MDI/fix_mdi_qm.cpp | 69 ++++---- src/MDI/fix_mdi_qm.h | 2 +- src/MDI/mdi_command.cpp | 22 ++- src/lammps.cpp | 24 ++- src/lammps.h | 12 +- 19 files changed, 507 insertions(+), 81 deletions(-) rename examples/mdi/{in.sequence => in.sequence.python} (100%) create mode 100644 examples/mdi/in.series.alone create mode 100644 examples/mdi/in.series.driver create mode 100644 examples/mdi/in.series.driver.plugin create mode 100644 examples/mdi/in.series.engine create mode 100644 examples/mdi/in.snapshot.alone create mode 100644 examples/mdi/in.snapshot.driver create mode 100644 examples/mdi/in.snapshot.driver.plugin create mode 100644 examples/mdi/in.snapshot.engine diff --git a/examples/mdi/README b/examples/mdi/README index fd459e6670..9298e9c59c 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -50,7 +50,7 @@ changed in the in.aimd.engine or in.aimd.engine.plugin scripts. Run the entire calculation with a single instance of LAMMPS by itself results should be identical to running this example with MDI -% lmp_mpi < in.aimd.alone +% lmp_mpi -log log.aimd.alone < in.aimd.alone With MDI, the thermo output of the driver should match the thermo output of the in.aimd.alone script. @@ -59,41 +59,157 @@ output of the in.aimd.alone script. Run with TCP: 1 proc each -% lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver -% lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine +% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine --- Run with TCP: 3 procs + 4 procs -% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver -% mpirun -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine +% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine --- Run with MPI: 1 proc each -% mpirun -np 1 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine +% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine --- Run with MPI: 3 procs + 4 procs -% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine --- Run in plugin mode: 1 proc -% lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin --- Run in plugin mode: 3 procs -% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin + +------------------------------------------------- +------------------------------------------------- + +* Example #1b = run LAMMPS, compute QM forces on snapshots from a long run + Two instances of LAMMPS operate as a driver and engine + As an engine, LAMMPS is a surrogate for a quantum code + +--- + +Run the entire calculation with a single instance of LAMMPS by itself + results should be identical to running this example with MDI + +% lmp_mpi -log log.snapshot.alone < in.snapshot.alone + +With MDI, the thermo output of the driver should match the thermo +output of the in.snapshot.alone script. Likewise the dump file written +by the driver should match dump.snapshot.alone. + +--- + +Run with TCP: 1 proc each + +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver + +% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine + +--- + +Run with TCP: 3 procs + 4 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver + +% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine + +--- + +Run with MPI: 1 proc each + +% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine + +--- + +Run with MPI: 3 procs + 4 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine + +--- + +Run in plugin mode: 1 proc + +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin + +--- + +Run in plugin mode: 3 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin + +------------------------------------------------- +------------------------------------------------- + +* Example #1c = run LAMMPS, compute QM forces on series of independent systems + Two instances of LAMMPS operate as a driver and engine + As an engine, LAMMPS is a surrogate for a quantum code + +--- + +Run the entire calculation with a single instance of LAMMPS by itself + results should be identical to running this example with MDI + +% lmp_mpi -log log.series.alone < in.series.alone + +With MDI, the thermo output of the driver should match the thermo +output of the in.series.alone script. Likewise the dump files written +by the driver should match dump.series.alone files. + +--- + +Run with TCP: 1 proc each + +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver + +% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine + +--- + +Run with TCP: 3 procs + 4 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver + +% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine + +--- + +Run with MPI: 1 proc each + +% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine + +--- + +Run with MPI: 3 procs + 4 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine + +--- + +Run in plugin mode: 1 proc + +% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin + +--- + +Run in plugin mode: 3 procs + +% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin ------------------------------------------------- ------------------------------------------------- @@ -134,7 +250,7 @@ Run with TCP: 1 proc each % python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" -% lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence +% lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python --- @@ -142,31 +258,31 @@ Run with TCP: 2 proc + 4 procs % mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" -% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence +% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python --- Run with MPI: 1 proc each -% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence +% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence.python --- Run with MPI: 2 procs + 4 procs -% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence +% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence -in in.sequence.python --- Run in plugin mode: 1 proc -% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence" +% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python --- Run in plugin mode: 3 procs -% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence" +% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python ------------------------------------------------- ------------------------------------------------- @@ -190,7 +306,7 @@ here: Run the entire calculation with a single instance of LAMMPS by itself results should be identical to running this example with MDI -% lmp_mpi < in.aimd.alone +% lmp_mpi -log log.aimd.alone < in.aimd.alone With MDI, the driver prints the QM and Total energies. These should match the PotEng and TotEng output of the in.aimd.alone script. diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver index 5ee23ebe8d..b21826d831 100644 --- a/examples/mdi/in.aimd.driver +++ b/examples/mdi/in.aimd.driver @@ -23,8 +23,7 @@ fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes +fix 2 all mdi/qm virial yes thermo_style custom step temp pe etotal press vol thermo 1 diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin index d8c7fdde62..97514cbcd2 100644 --- a/examples/mdi/in.aimd.driver.plugin +++ b/examples/mdi/in.aimd.driver.plugin @@ -23,12 +23,11 @@ fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes +fix 2 all mdi/qm virial yes thermo_style custom step temp pe etotal press vol thermo 1 -mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" & +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & command "run 5" diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine index 11d22c750e..f3293e048d 100644 --- a/examples/mdi/in.aimd.engine +++ b/examples/mdi/in.aimd.engine @@ -1,16 +1,11 @@ # 3d Lennard-Jones melt - MDI engine script -variable x index 5 -variable y index 5 -variable z index 5 - units lj atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z +lattice fcc 1.0 +region box block 0 1 0 1 0 1 create_box 1 box -create_atoms 1 box mass 1 1.0 pair_style lj/cut 2.5 diff --git a/examples/mdi/in.sequence b/examples/mdi/in.sequence.python similarity index 100% rename from examples/mdi/in.sequence rename to examples/mdi/in.sequence.python diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone new file mode 100644 index 0000000000..d08b72d386 --- /dev/null +++ b/examples/mdi/in.series.alone @@ -0,0 +1,43 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable ifile loop 3 +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + lattice fcc ${rho} + region box block 0 $x 0 $y 0 $z + create_box 1 box + create_atoms 1 box + mass 1 1.0 + + displace_atoms all random 0.1 0.1 0.1 48294 + + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 + + write_dump all custom dump.series.alone.${ifile} & + id type x y z fx fy fz modify sort id + + clear + +next ifile +next rho + +jump SELF LOOP diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver new file mode 100644 index 0000000000..d8b4df1f8c --- /dev/null +++ b/examples/mdi/in.series.driver @@ -0,0 +1,48 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable ifile loop 3 +variable rho index 0.7 0.8 0.9 + +mdi start + +label LOOP + + units lj + atom_style atomic + + lattice fcc ${rho} + region box block 0 $x 0 $y 0 $z + create_box 1 box + create_atoms 1 box + mass 1 1.0 + + displace_atoms all random 0.1 0.1 0.1 48294 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes external yes + variable epress equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3] + + run 0 + + write_dump all custom dump.series.driver.${ifile} & + id type x y z f_1[1] f_1[2] f_1[3] modify sort id + + # cannot do "clear" b/c will shutdown MDI engine + # have to + + clear + +next ifile +next rho + +jump SELF LOOP + +mdi stop diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin new file mode 100644 index 0000000000..4a4364c447 --- /dev/null +++ b/examples/mdi/in.series.driver.plugin @@ -0,0 +1,44 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable ifile loop 3 +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + lattice fcc ${rho} + region box block 0 $x 0 $y 0 $z + create_box 1 box + create_atoms 1 box + mass 1 1.0 + + displace_atoms all random 0.1 0.1 0.1 48294 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable epress equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & + infile in.series.engine & + extra "-log log.series.engine.plugin" & + command "run 0" + + write_dump all custom dump.series.driver.${ifile} & + id type x y z f_1[1] f_1[2] f_1[3] modify sort id + + clear + +next ifile +next rho + +jump SELF LOOP diff --git a/examples/mdi/in.series.engine b/examples/mdi/in.series.engine new file mode 100644 index 0000000000..f3293e048d --- /dev/null +++ b/examples/mdi/in.series.engine @@ -0,0 +1,17 @@ +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone new file mode 100644 index 0000000000..cf9683be3f --- /dev/null +++ b/examples/mdi/in.snapshot.alone @@ -0,0 +1,36 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +compute 1 all pressure NULL virial + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 500 dump.snapshot.alone & + id type x y z fx fy fz +dump_modify 1 sort id + +run 1500 diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver new file mode 100644 index 0000000000..607a52a456 --- /dev/null +++ b/examples/mdi/in.snapshot.driver @@ -0,0 +1,41 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 500 virial yes + +compute 1 all pressure NULL virial +variable epress equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 500 dump.snapshot.driver & + id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 1500 pre no post no every 500 & + "print 'QM eng = $(f_2/atoms)'" & + "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'" diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin new file mode 100644 index 0000000000..7592c5fb59 --- /dev/null +++ b/examples/mdi/in.snapshot.driver.plugin @@ -0,0 +1,46 @@ +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 500 virial yes + +compute 1 all pressure NULL virial +variable epress equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 500 dump.snapshot.driver & + id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & + infile in.snapshot.engine & + extra "-log log.snapshot.engine.plugin" & + command """ + run 1500 pre no post no every 500 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + """ diff --git a/examples/mdi/in.snapshot.engine b/examples/mdi/in.snapshot.engine new file mode 100644 index 0000000000..f3293e048d --- /dev/null +++ b/examples/mdi/in.snapshot.engine @@ -0,0 +1,17 @@ +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py index f15b2d4921..b0b26f6d7f 100644 --- a/examples/mdi/sequence_driver.py +++ b/examples/mdi/sequence_driver.py @@ -303,5 +303,5 @@ if not plugin: if plugin: world = MPI.COMM_WORLD - plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\"" + plugin_args += " -mdi \"-role ENGINE -name LMP -method LINK\"" mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 7ef03f0e7a..9a6e415a8c 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -48,19 +48,20 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) virialflag = 0; addflag = 1; every = 1; + extflag = 0; int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"virial") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg],"yes") == 0) virialflag = 1; - else if (strcmp(arg[iarg],"no") == 0) virialflag = 0; + if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0; else error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; } else if (strcmp(arg[iarg],"add") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg],"yes") == 0) addflag = 1; - else if (strcmp(arg[iarg],"no") == 0) addflag = 0; + if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0; else error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; } else if (strcmp(arg[iarg],"every") == 0) { @@ -68,6 +69,12 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; + } else if (strcmp(arg[iarg],"external") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); + if (strcmp(arg[iarg+1],"yes") == 0) extflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) extflag = 0; + else error->all(FLERR,"Illegal fix mdi/qm command"); + iarg += 2; } else error->all(FLERR,"Illegal fix mdi/qm command"); } @@ -77,10 +84,14 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) global_freq = every; extscalar = 1; + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = every; + extvector = 0; + if (virialflag) { vector_flag = 1; size_vector = 6; - extvector = 1; } if (addflag) { @@ -135,7 +146,7 @@ FixMDIQM::~FixMDIQM() // send exit command to engine if it is a stand-alone code // for plugin, this happens in MDIPlugin::plugin_wrapper() - if (!plugin) { + if (!plugin && !extflag) { int ierr = MDI_Send_command("EXIT", mdicomm); if (ierr) error->all(FLERR, "MDI: EXIT command"); } @@ -169,6 +180,8 @@ void FixMDIQM::init() // also initializes mdicomm // set plugin = 0/1 for engine = stand-alone code vs plugin library + if (!extflag) { + if (mdicomm == MDI_COMM_NULL) { MDI_Get_communicator(&mdicomm, 0); if (mdicomm == MDI_COMM_NULL) { @@ -185,16 +198,23 @@ void FixMDIQM::init() } } + } else { + plugin = 0; + mdicomm = lmp->mdicomm; + } + // send natoms, atom types, and simulation box to engine // this will trigger setup of a new system // subsequent calls in post_force() will be for same system until new init() + reallocate(); + int ierr = MDI_Send_command(">NATOMS", mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS command"); int n = static_cast (atom->natoms); ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - + send_types(); send_box(); } @@ -293,31 +313,25 @@ void FixMDIQM::post_force(int vflag) } // optionally request pressure tensor from MDI engine, convert to virial - // divide by nprocs so each proc stores a portion - // MPI_Allreduce is performed in compute_vector() // qm_virial = fix output for global QM virial if (virialflag) { - double ptensor[6]; ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: xprd * domain->yprd * domain->zprd; - for (int i = 0; i < 6; i++) { - ptensor[i] *= mdi2lmp_pressure; - qm_virial[i] = ptensor[i] * volume / force->nktv2p / nprocs; - } - sumflag = 0; + for (int i = 0; i < 6; i++) + qm_virial[i] *= mdi2lmp_pressure; } // optionally set fix->virial + // divide by nprocs so each proc stores a portion if (virialflag && addflag) { for (int i = 0; i < 6; i++) - virial[i] = qm_virial[i]; + virial[i] = qm_virial[i]/nprocs; } } @@ -343,14 +357,7 @@ double FixMDIQM::compute_scalar() double FixMDIQM::compute_vector(int n) { - // only sum across procs one time - - if (sumflag == 0) { - MPI_Allreduce(qm_virial, qm_virial_all, 6, MPI_DOUBLE, MPI_SUM, world); - sumflag = 1; - } - - return qm_virial_all[n]; + return qm_virial[n]; } /* ---------------------------------------------------------------------- @@ -388,7 +395,8 @@ void FixMDIQM::reallocate() void FixMDIQM::send_types() { - memset(ibuf1, 0, atom->natoms * sizeof(int)); + int n = static_cast (atom->natoms); + memset(ibuf1, 0, n * sizeof(int)); // use local atomID to index into ordered ibuf1 @@ -402,10 +410,11 @@ void FixMDIQM::send_types() ibuf1[index] = type[i]; } - int n = static_cast (atom->natoms); MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); + int ierr = MDI_Send_command(">TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES command"); + ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >TYPES data"); } diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 95b4bcbe6d..b805f7e3d2 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -40,7 +40,7 @@ class FixMDIQM : public Fix { private: int nprocs; - int virialflag,addflag,every; + int virialflag,addflag,extflag,every; int plugin; int maxlocal; int sumflag; diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp index 65e47e197a..9fdc1f8a04 100644 --- a/src/MDI/mdi_command.cpp +++ b/src/MDI/mdi_command.cpp @@ -31,8 +31,26 @@ void MDICommand::command(int narg, char **arg) if (strcmp(arg[0], "engine") == 0) { MDIEngine(lmp, narg - 1, &arg[1]); + } else if (strcmp(arg[0], "plugin") == 0) { MDIPlugin(lmp, narg - 1, &arg[1]); - } else - error->all(FLERR, "Illegal mdi command"); + + } else if (strcmp(arg[0], "start") == 0) { + MDI_Comm mdicomm; + MDI_Get_communicator(&mdicomm, 0); + if (mdicomm == MDI_COMM_NULL) { + MDI_Accept_communicator(&mdicomm); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); + } else error->all(FLERR, "Cannot use mdi start in plugin mode"); + lmp->mdicomm = mdicomm; + + } else if (strcmp(arg[0], "stop") == 0) { + + MDI_Comm mdicomm = lmp->mdicomm; + int ierr = MDI_Send_command("EXIT", mdicomm); + if (ierr) error->all(FLERR, "MDI: EXIT command"); + lmp->mdicomm = MDI_COMM_NULL; + + } else error->all(FLERR, "Illegal mdi command"); } diff --git a/src/lammps.cpp b/src/lammps.cpp index c74983be43..d4c7288451 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -129,9 +129,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : version = (const char *) LAMMPS_VERSION; num_ver = utils::date2num(version); - clientserver = 0; - cslib = nullptr; - cscomm = 0; + external_comm = 0; + mdicomm = 0; skiprunflag = 0; @@ -155,19 +154,16 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : #endif // check if -mpicolor is first arg - // if so, then 2 apps were launched with one mpirun command + // if so, then 2 or more apps were launched with one mpirun command // this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS - // e.g. for client/server coupling with another code - // in the future LAMMPS might leverage this in other ways // universe communicator needs to shrink to be just LAMMPS // syntax: -mpicolor color - // color = integer for this app, different than other app(s) + // color = integer for this app, different than any other app(s) // do the following: // perform an MPI_Comm_split() to create a new LAMMPS-only subcomm - // NOTE: this assumes other app(s) does same thing, else will hang! + // NOTE: this assumes other app(s) make same call, else will hang! // re-create universe with subcomm - // store full multi-app comm in cscomm - // cscomm is used by CSLIB package to exchange messages w/ other app + // store comm that all apps belong to in external_comm int iarg = 1; if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpicolor") == 0 || @@ -178,7 +174,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : int color = atoi(arg[iarg+1]); MPI_Comm subcomm; MPI_Comm_split(communicator,color,me,&subcomm); - cscomm = communicator; + external_comm = communicator; communicator = subcomm; delete universe; universe = new Universe(this,communicator); @@ -290,7 +286,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : logflag = iarg + 1; iarg += 2; - } else if (strcmp(arg[iarg],"-mpi") == 0 || + } else if (strcmp(arg[iarg],"-mpicolor") == 0 || strcmp(arg[iarg],"-m") == 0) { if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument"); @@ -762,13 +758,13 @@ LAMMPS::~LAMMPS() delete [] suffix2; delete [] suffixp; - // free the MPI comm created by -mpi command-line arg processed in constructor + // free the MPI comm created by -mpicolor cmdline arg processed in constructor // it was passed to universe as if original universe world // may have been split later by partitions, universe will free the splits // free a copy of uorig here, so check in universe destructor will still work MPI_Comm copy = universe->uorig; - if (cscomm) MPI_Comm_free(©); + if (external_comm) MPI_Comm_free(©); delete input; delete universe; diff --git a/src/lammps.h b/src/lammps.h index 4f3e9cf110..04ab9a9673 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -61,13 +61,15 @@ class LAMMPS { char *suffix, *suffix2, *suffixp; // suffixes to add to input script style names int suffix_enable; // 1 if suffixes are enabled, 0 if disabled char *exename; // pointer to argv[0] - // + char ***packargs; // arguments for cmdline package commands int num_package; // number of cmdline package commands - // - int clientserver; // 0 = neither, 1 = client, 2 = server - void *cslib; // client/server messaging via CSlib - MPI_Comm cscomm; // MPI comm for client+server in mpi/one mode + + MPI_Comm external_comm; // MPI comm encompassing external programs + // when multiple programs launched by mpirun + // set by -mpicolor command line arg + + int mdicomm; // for use with MDI code coupling library const char *match_style(const char *style, const char *name); static const char *installed_packages[]; From 12d6983c9b8102216a829c207ef9b025a5c6eb4c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 15 Jun 2022 17:08:54 -0600 Subject: [PATCH 06/22] more example bug fixes --- examples/mdi/README | 288 +++--------------- examples/mdi/Run.sh | 256 ++++++++++++++++ examples/mdi/in.sequence.python | 1 + examples/mdi/in.series.alone | 6 +- examples/mdi/in.series.driver | 15 +- examples/mdi/in.series.driver.plugin | 6 +- examples/mdi/in.snapshot.driver.plugin | 2 +- examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 | 90 ------ .../mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 | 79 ----- .../mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 | 79 ----- .../log.7Apr22.mdi.aimd.driver.plugin.g++.1 | 80 ----- .../log.7Apr22.mdi.aimd.driver.plugin.g++.3 | 80 ----- .../mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 | 79 ----- .../mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 | 79 ----- .../mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 | 55 ---- .../mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 | 55 ---- .../log.7Apr22.mdi.aimd.engine.plugin.g++.1 | 55 ---- .../log.7Apr22.mdi.aimd.engine.plugin.g++.3 | 55 ---- .../mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 | 55 ---- .../mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 | 55 ---- .../log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 | 5 - .../log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 | 5 - .../log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 | 6 - .../log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 | 6 - .../mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 | 44 --- .../mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 | 44 --- .../mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 | 44 --- .../mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 | 44 --- .../mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 | 55 ---- .../mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 | 55 ---- .../mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 | 55 ---- .../mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 | 55 ---- .../log.7Apr22.mdi.sequence.driver.mpi.g++.1 | 3 - .../log.7Apr22.mdi.sequence.driver.mpi.g++.2 | 3 - ...og.7Apr22.mdi.sequence.driver.plugin.g++.1 | 3 - ...og.7Apr22.mdi.sequence.driver.plugin.g++.3 | 3 - .../log.7Apr22.mdi.sequence.driver.tcp.g++.1 | 3 - .../log.7Apr22.mdi.sequence.driver.tcp.g++.2 | 3 - .../log.7Apr22.mdi.sequence.engine.mpi.g++.1 | 89 ------ .../log.7Apr22.mdi.sequence.engine.mpi.g++.4 | 89 ------ ...og.7Apr22.mdi.sequence.engine.plugin.g++.1 | 89 ------ ...og.7Apr22.mdi.sequence.engine.plugin.g++.3 | 89 ------ .../log.7Apr22.mdi.sequence.engine.tcp.g++.1 | 89 ------ .../log.7Apr22.mdi.sequence.engine.tcp.g++.4 | 89 ------ src/MDI/fix_mdi_qm.cpp | 79 +++-- src/MDI/fix_mdi_qm.h | 2 +- src/MDI/mdi_command.cpp | 39 ++- src/lammps.cpp | 2 +- src/lammps.h | 2 +- 49 files changed, 389 insertions(+), 2175 deletions(-) create mode 100644 examples/mdi/Run.sh delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 delete mode 100644 examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 diff --git a/examples/mdi/README b/examples/mdi/README index 9298e9c59c..9380e2e79a 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -21,9 +21,9 @@ a driver and couple to an engine that is either a stand-alone code or a plugin. Examples for all these use cases are in this directory. The example commands below illustrate how to run all the variants. -To use LAMMPS as a plugin engine, you must build it as a shared library. -Something like this, which also builds the normal LAMMPS executable -lmp_mpi: +To use LAMMPS as a plugin engine, you must build it as a shared +library. Something like this with make, which also builds the normal +LAMMPS executable lmp_mpi: cd src make yes-mdi @@ -33,189 +33,59 @@ To use the serial_driver.py example you will need Python 3 with Numpy and mpi4py available in your Python. Make sure LAMMPS and Python are using same the same version of MPI. +5 use-case examples are explained below. + +See the Run.sh file for commands to run each of the examples +in all the different modes. + +In the first 3 examples, results running with MDI should be identical +to running without MDI (alone log files). Example #4 has no non-MDI +run. Example #5 results should match the non-MDI run of example #1. + ------------------------------------------------- ------------------------------------------------- -* Example #1 = run ab inito MD (AIMD) - Two instances of LAMMPS operate as a driver and engine - As an engine, LAMMPS is a surrogate for a quantum code +* Example #1 = run ab initio MD (AIMD) + +See the log aimd files. + +Two instances of LAMMPS operate as a driver and engine. As an engine, +LAMMPS is a surrogate for a quantum code. Note that the 2 input scripts in.aimd.alone and in.aimd.driver have an option for running in NVE vs NPT mode. Comment in/out the appropriate line to change modes. Nothing needs to be changed in the in.aimd.engine or in.aimd.engine.plugin scripts. ---- +------------------------------------------------- +------------------------------------------------- -Run the entire calculation with a single instance of LAMMPS by itself - results should be identical to running this example with MDI +* Example #2 = run LAMMPS, compute QM forces on snapshots from a long run -% lmp_mpi -log log.aimd.alone < in.aimd.alone +See the log snapshot and dump snapshot files. -With MDI, the thermo output of the driver should match the thermo -output of the in.aimd.alone script. - ---- - -Run with TCP: 1 proc each - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver - -% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine - ---- - -Run with TCP: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp -in in.aimd.driver - -% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp -in in.aimd.engine - ---- - -Run with MPI: 1 proc each - -% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine - ---- - -Run with MPI: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi -in in.aimd.engine - ---- - -Run in plugin mode: 1 proc - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin - ---- - -Run in plugin mode: 3 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin +Two instances of LAMMPS operate as a driver and engine. As an engine, +LAMMPS is a surrogate for a quantum code ------------------------------------------------- ------------------------------------------------- -* Example #1b = run LAMMPS, compute QM forces on snapshots from a long run - Two instances of LAMMPS operate as a driver and engine - As an engine, LAMMPS is a surrogate for a quantum code +* Example #3 = run LAMMPS, compute QM forces on series of independent systems ---- +files See the log series and dump series files. -Run the entire calculation with a single instance of LAMMPS by itself - results should be identical to running this example with MDI - -% lmp_mpi -log log.snapshot.alone < in.snapshot.alone - -With MDI, the thermo output of the driver should match the thermo -output of the in.snapshot.alone script. Likewise the dump file written -by the driver should match dump.snapshot.alone. - ---- - -Run with TCP: 1 proc each - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver - -% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine - ---- - -Run with TCP: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp -in in.snapshot.driver - -% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp -in in.snapshot.engine - ---- - -Run with MPI: 1 proc each - -% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine - ---- - -Run with MPI: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi -in in.snapshot.engine - ---- - -Run in plugin mode: 1 proc - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin - ---- - -Run in plugin mode: 3 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin -in in.snapshot.driver.plugin +Two instances of LAMMPS operate as a driver and engine. As an engine, +LAMMPS is a surrogate for a quantum code ------------------------------------------------- ------------------------------------------------- -* Example #1c = run LAMMPS, compute QM forces on series of independent systems - Two instances of LAMMPS operate as a driver and engine - As an engine, LAMMPS is a surrogate for a quantum code +* Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations ---- +See the log sequence files. -Run the entire calculation with a single instance of LAMMPS by itself - results should be identical to running this example with MDI - -% lmp_mpi -log log.series.alone < in.series.alone - -With MDI, the thermo output of the driver should match the thermo -output of the in.series.alone script. Likewise the dump files written -by the driver should match dump.series.alone files. - ---- - -Run with TCP: 1 proc each - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver - -% lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine - ---- - -Run with TCP: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp -in in.series.driver - -% mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp -in in.series.engine - ---- - -Run with MPI: 1 proc each - -% mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine - ---- - -Run with MPI: 3 procs + 4 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi -in in.series.engine - ---- - -Run in plugin mode: 1 proc - -% lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin - ---- - -Run in plugin mode: 3 procs - -% mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin -in in.series.driver.plugin - -------------------------------------------------- -------------------------------------------------- - -* Example #2 = Python driver runs a sequence of unrelated LAMMPS calculations - Each calculation can be a single-point evaluation, MD run, or minimization +Each calculation can be a single-point evaluation, MD run, or +minimization The sequence_driver.py code allows for optional switches in addition to -mdi (required) and the -plugin and -plugin_args switches which are @@ -244,101 +114,21 @@ copied here: # -seed 12345 # random number seed > 0, default = 12345 ---- - -Run with TCP: 1 proc each - -% python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" - -% lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python - ---- - -Run with TCP: 2 proc + 4 procs - -% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" - -% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence.python - ---- - -Run with MPI: 1 proc each - -% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence.python - ---- - -Run with MPI: 2 procs + 4 procs - -% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence -in in.sequence.python - ---- - -Run in plugin mode: 1 proc - -% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python - ---- - -Run in plugin mode: 3 procs - -% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence".python - ------------------------------------------------- ------------------------------------------------- -* Example #3 = run AIMD with Python driver code and 2 LAMMPS instances as engines - First LAMMPS instance performs the MD timestepping - Second LAMMPS instance is surrogate QM = computes forces +* Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines + +See the log aimdpy files. + +First LAMMPS instance performs the MD timestepping. Second LAMMPS +instance is surrogate QM to compute forces. The aimd_driver.py code allows for an optional switch in addition to -mdi (required) and the -plugin and -plugin_args swiches which are used to link to the 2 engines as a plugin libraries. The example run commands below use the default values of the optional switch. The -switch is also explained the top of the file; the info is copied -here: +switch is also explained the top of the file; the info is copied here: # -nsteps 5 # number of timesteps in dynamics runs, default = 5 - ---- - -Run the entire calculation with a single instance of LAMMPS by itself - results should be identical to running this example with MDI - -% lmp_mpi -log log.aimd.alone < in.aimd.alone - -With MDI, the driver prints the QM and Total energies. These should -match the PotEng and TotEng output of the in.aimd.alone script. - ---- - -Run with TCP: 1 proc each - -% python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" - -% lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm - -% lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm - ---- - -Run with TCP: 2 procs + 2 procs + 3 procs - -% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" - -% mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm - -% mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm - ---- - -Run with MPI: 1 proc each - -% mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm - ---- - -Run with MPI: 2 procs + 2 procs + 3 procs - -% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh new file mode 100644 index 0000000000..55c5638841 --- /dev/null +++ b/examples/mdi/Run.sh @@ -0,0 +1,256 @@ +# Run all the examples + +# ------------------------------------------------- +# ------------------------------------------------- + +# Example 1 + +# --- + +# Run without MDI + +lmp_mpi -log log.aimd.alone.1 < in.aimd.alone + +# --- + +# Run with TCP: 1 proc each + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver & + +lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine + +# --- + +# Run with TCP: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver & + +mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine + +# --- + +# Run with MPI: 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine + +# --- + +# Run with MPI: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine + +# --- + +# Run in plugin mode: 1 proc + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin +mv log.aimd.engine.plugin log.aimd.engine.plugin.1 + +# --- + +# Run in plugin mode: 3 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin +mv log.aimd.engine.plugin log.aimd.engine.plugin.3 + +# ------------------------------------------------- +# ------------------------------------------------- + +# Example 2 + +# --- + +# Run without MDI + +lmp_mpi -log log.snapshot.alone.1 < in.snapshot.alone +mv dump.snapshot.alone dump.snapshot.alone.1 + +# --- + +# Run with TCP: 1 proc each + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver & + +lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine +mv dump.snapshot.driver dump.snapshot.driver.tcp.1 + +# --- + +# Run with TCP: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & + +mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine +mv dump.snapshot.driver dump.snapshot.driver.tcp.3 + +# --- + +# Run with MPI: 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine +mv dump.snapshot.driver dump.snapshot.driver.mpi.1 + +# --- + +# Run with MPI: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine +mv dump.snapshot.driver dump.snapshot.driver.mpi.3 + +# --- + +# Run in plugin mode: 1 proc + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin +mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1 +mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1 + +# --- + +# Run in plugin mode: 3 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin +mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3 +mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 + +# ------------------------------------------------- +# ------------------------------------------------- + +# Example 3 + +# --- + +# Run without MDI + +lmp_mpi -log log.series.alone.1 < in.series.alone +mv dump.series.alone dump.series.alone.1 + +# --- + +# Run with TCP: 1 proc each + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver & + +lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine +mv dump.series.driver dump.series.driver.tcp.1 + +# --- + +# Run with TCP: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & + +mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine +mv dump.series.driver dump.series.driver.tcp.3 + +# --- + +# Run with MPI: 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine +mv dump.series.driver dump.series.driver.mpi.1 + +# --- + +# Run with MPI: 3 procs + 4 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine +mv dump.series.driver dump.series.driver.mpi.3 + +# --- + +# Run in plugin mode: 1 proc + +lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.1 -in in.series.driver.plugin +mv log.series.engine.plugin log.series.engine.plugin.1 +mv dump.series.driver.plugin dump.series.driver.plugin.1 + +# --- + +# Run in plugin mode: 3 procs + +mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.3 -in in.series.driver.plugin +mv log.series.engine.plugin log.series.engine.plugin.3 +mv dump.series.driver.plugin dump.series.driver.plugin.3 + +# ------------------------------------------------- +# ------------------------------------------------- + +# Example 4 + +# --- + +# Run with TCP: 1 proc each + +python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & + +lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python + +# --- + +# Run with TCP: 2 proc + 4 procs + +mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & + +mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python + +# --- + +# Run with MPI: 1 proc each + +mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python + +# --- + +# Run with MPI: 2 procs + 4 procs + +mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python + +# --- + +# Run in plugin mode: 1 proc + +python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python + +# --- + +# Run in plugin mode: 3 procs + +mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python + +# ------------------------------------------------- +# ------------------------------------------------- + +# Example 5 + +# --- + +# Run with TCP: 1 proc each + +python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" & + +lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimd.mm & + +lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimd.qm + +# --- + +# Run with TCP: 2 procs + 2 procs + 3 procs + +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" & + +mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm.tcp.2 -in in.aimd.mm & + +mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm.tcp.3 -in in.aimd.qm + +# --- + +# Run with MPI: 1 proc each + +mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.1 -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.qm.1 -in in.aimd.qm + +# --- + +# Run with MPI: 2 procs + 2 procs + 3 procs + +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.2 -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.mpi.3 -in in.aimd.qm diff --git a/examples/mdi/in.sequence.python b/examples/mdi/in.sequence.python index c094326ae7..6f28922a66 100644 --- a/examples/mdi/in.sequence.python +++ b/examples/mdi/in.sequence.python @@ -19,3 +19,4 @@ fix 1 all nve thermo 10 mdi engine + diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone index d08b72d386..f359581c50 100644 --- a/examples/mdi/in.series.alone +++ b/examples/mdi/in.series.alone @@ -4,7 +4,6 @@ variable x index 5 variable y index 5 variable z index 5 -variable ifile loop 3 variable rho index 0.7 0.8 0.9 label LOOP @@ -32,12 +31,11 @@ label LOOP run 0 - write_dump all custom dump.series.alone.${ifile} & - id type x y z fx fy fz modify sort id + write_dump all custom dump.series.alone & + id type x y z fx fy fz modify sort id append yes clear -next ifile next rho jump SELF LOOP diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver index d8b4df1f8c..4089dd66ec 100644 --- a/examples/mdi/in.series.driver +++ b/examples/mdi/in.series.driver @@ -4,10 +4,9 @@ variable x index 5 variable y index 5 variable z index 5 -variable ifile loop 3 variable rho index 0.7 0.8 0.9 -mdi start +mdi connect label LOOP @@ -25,24 +24,20 @@ label LOOP neighbor 0.3 bin neigh_modify delay 0 every 1 check yes - fix 1 all mdi/qm add no virial yes external yes + fix 1 all mdi/qm add no virial yes connect no variable epress equal (f_1[1]+f_1[2]+f_1[3])/3 thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3] run 0 - write_dump all custom dump.series.driver.${ifile} & - id type x y z f_1[1] f_1[2] f_1[3] modify sort id + write_dump all custom dump.series.driver & + id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes - # cannot do "clear" b/c will shutdown MDI engine - # have to - clear -next ifile next rho jump SELF LOOP -mdi stop +mdi exit diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin index 4a4364c447..8096b56886 100644 --- a/examples/mdi/in.series.driver.plugin +++ b/examples/mdi/in.series.driver.plugin @@ -4,7 +4,6 @@ variable x index 5 variable y index 5 variable z index 5 -variable ifile loop 3 variable rho index 0.7 0.8 0.9 label LOOP @@ -33,12 +32,11 @@ label LOOP extra "-log log.series.engine.plugin" & command "run 0" - write_dump all custom dump.series.driver.${ifile} & - id type x y z f_1[1] f_1[2] f_1[3] modify sort id + write_dump all custom dump.series.driver.plugin & + id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes clear -next ifile next rho jump SELF LOOP diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin index 7592c5fb59..2fdca3f6cd 100644 --- a/examples/mdi/in.snapshot.driver.plugin +++ b/examples/mdi/in.snapshot.driver.plugin @@ -32,7 +32,7 @@ thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 -dump 1 all custom 500 dump.snapshot.driver & +dump 1 all custom 500 dump.snapshot.driver.plugin & id type x y z f_2[1] f_2[2] f_2[3] dump_modify 1 sort id diff --git a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 deleted file mode 100644 index 5fa3743530..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 +++ /dev/null @@ -1,90 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -thermo_style custom step temp pe etotal press vol -thermo 1 - -run 5 - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 0.00427098 on 1 procs for 5 steps with 500 atoms - -Performance: 505739.085 tau/day, 1170.692 timesteps/s -73.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0038665 | 0.0038665 | 0.0038665 | 0.0 | 90.53 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 3.04 -Output | 0.00014902 | 0.00014902 | 0.00014902 | 0.0 | 3.49 -Modify | 6.5249e-05 | 6.5249e-05 | 6.5249e-05 | 0.0 | 1.53 -Other | | 6.054e-05 | | | 1.42 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19500 ave 19500 max 19500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 19500 -Ave neighs/atom = 39 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 deleted file mode 100644 index d817aed5a3..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 0.0029525 on 1 procs for 5 steps with 500 atoms - -Performance: 731582.413 tau/day, 1693.478 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.2632e-05 | 1.2632e-05 | 1.2632e-05 | 0.0 | 0.43 -Output | 0.00010561 | 0.00010561 | 0.00010561 | 0.0 | 3.58 -Modify | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 94.98 -Other | | 3e-05 | | | 1.02 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 166 ave 166 max 166 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -1 -Ave neighs/atom = -0.002 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 deleted file mode 100644 index eaf806cfc9..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 0.00315597 on 3 procs for 5 steps with 500 atoms - -Performance: 684416.574 tau/day, 1584.298 timesteps/s -99.5% CPU use with 3 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.769e-05 | 3.7059e-05 | 4.7808e-05 | 0.0 | 1.17 -Output | 0.00011556 | 0.00015516 | 0.00021954 | 0.0 | 4.92 -Modify | 0.002819 | 0.0028366 | 0.0028599 | 0.0 | 89.88 -Other | | 0.0001272 | | | 4.03 - -Nlocal: 166.667 ave 200 max 150 min -Histogram: 2 0 0 0 0 0 0 0 0 1 -Nghost: 55.3333 ave 92 max 32 min -Histogram: 1 1 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -3 -Ave neighs/atom = -0.006 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 deleted file mode 100644 index dea662c157..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd plugin -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 5" -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 0.00396559 on 1 procs for 5 steps with 500 atoms - -Performance: 544685.246 tau/day, 1260.845 timesteps/s -98.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.5936e-05 | 1.5936e-05 | 1.5936e-05 | 0.0 | 0.40 -Output | 0.00011527 | 0.00011527 | 0.00011527 | 0.0 | 2.91 -Modify | 0.0038025 | 0.0038025 | 0.0038025 | 0.0 | 95.89 -Other | | 3.184e-05 | | | 0.80 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 166 ave 166 max 166 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -1 -Ave neighs/atom = -0.002 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 deleted file mode 100644 index ff9e2dd8f5..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd plugin -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 5" -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 0.00287217 on 3 procs for 5 steps with 500 atoms - -Performance: 752045.581 tau/day, 1740.846 timesteps/s -99.1% CPU use with 3 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.6368e-05 | 3.9139e-05 | 5.1029e-05 | 0.0 | 1.36 -Output | 9.6932e-05 | 0.00012081 | 0.00016442 | 0.0 | 4.21 -Modify | 0.0026109 | 0.0026258 | 0.0026494 | 0.0 | 91.42 -Other | | 8.637e-05 | | | 3.01 - -Nlocal: 166.667 ave 200 max 150 min -Histogram: 2 0 0 0 0 0 0 0 0 1 -Nghost: 55.3333 ave 92 max 32 min -Histogram: 1 1 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -3 -Ave neighs/atom = -0.006 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 deleted file mode 100644 index 1ff358e269..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 1.20486 on 1 procs for 5 steps with 500 atoms - -Performance: 1792.736 tau/day, 4.150 timesteps/s -0.1% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.4487e-05 | 2.4487e-05 | 2.4487e-05 | 0.0 | 0.00 -Output | 0.00026499 | 0.00026499 | 0.00026499 | 0.0 | 0.02 -Modify | 1.2045 | 1.2045 | 1.2045 | 0.0 | 99.97 -Other | | 6.184e-05 | | | 0.01 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 166 ave 166 max 166 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -1 -Ave neighs/atom = -0.002 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:08 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 deleted file mode 100644 index 6abf6b3928..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI driver script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -# NVE -fix 1 all nve -# NPT -#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 - -fix 2 all mdi/aimd -fix_modify 2 energy yes virial yes - -thermo_style custom step temp pe etotal press vol -thermo 1 - -run 5 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp PotEng TotEng Press Volume - 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 - 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 - 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 - 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 - 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 - 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 -Loop time of 1.19983 on 3 procs for 5 steps with 500 atoms - -Performance: 1800.259 tau/day, 4.167 timesteps/s -66.7% CPU use with 3 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.604e-06 | 4.8462e-05 | 7.527e-05 | 0.0 | 0.00 -Output | 0.00015266 | 0.00020593 | 0.00031177 | 0.0 | 0.02 -Modify | 1.1993 | 1.1994 | 1.1994 | 0.0 | 99.96 -Other | | 0.0002123 | | | 0.02 - -Nlocal: 166.667 ave 200 max 150 min -Histogram: 2 0 0 0 0 0 0 0 0 1 -Nghost: 55.3333 ave 92 max 32 min -Histogram: 1 1 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = -3 -Ave neighs/atom = -0.006 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:08 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 deleted file mode 100644 index 615dae0578..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 deleted file mode 100644 index 88d5c66892..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 deleted file mode 100644 index 615dae0578..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 deleted file mode 100644 index fb8034972f..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 deleted file mode 100644 index 72becb2bba..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 deleted file mode 100644 index 3154bd0b27..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - MDI engine script - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 deleted file mode 100644 index 741e8a1dfe..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 +++ /dev/null @@ -1,5 +0,0 @@ -Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 -Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 -Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 -Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 -Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 deleted file mode 100644 index 741e8a1dfe..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 +++ /dev/null @@ -1,5 +0,0 @@ -Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 -Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 -Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 -Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 -Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 deleted file mode 100644 index 2205a0f051..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 +++ /dev/null @@ -1,6 +0,0 @@ -Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 -Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 -Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 -Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 -Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 -Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 deleted file mode 100644 index 2205a0f051..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 +++ /dev/null @@ -1,6 +0,0 @@ -Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 -Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 -Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 -Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 -Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 -Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 deleted file mode 100644 index 55825ab30a..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 +++ /dev/null @@ -1,44 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -mdi engine -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 0 0 2.15568 1.2132167 - 1 1.4377309 0 0 2.1522832 1.211305 - 2 1.430825 0 0 2.141945 1.2054866 - 3 1.4189655 0 0 2.1241913 1.1954949 - 4 1.4016029 0 0 2.0981995 1.1808667 - 5 1.3779738 0 0 2.0628267 1.1609589 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 deleted file mode 100644 index 4c636b8486..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 +++ /dev/null @@ -1,44 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -mdi engine -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 0 0 2.15568 1.2132167 - 1 1.4377309 0 0 2.1522832 1.211305 - 2 1.430825 0 0 2.141945 1.2054866 - 3 1.4189655 0 0 2.1241913 1.1954949 - 4 1.4016029 0 0 2.0981995 1.1808667 - 5 1.3779738 0 0 2.0628267 1.1609589 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 deleted file mode 100644 index 7eb94ac4c6..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 +++ /dev/null @@ -1,44 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -mdi engine -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 0 0 2.15568 1.2132167 - 1 1.4377309 0 0 2.1522832 1.211305 - 2 1.430825 0 0 2.141945 1.2054866 - 3 1.4189655 0 0 2.1241913 1.1954949 - 4 1.4016029 0 0 2.0981995 1.1808667 - 5 1.3779738 0 0 2.0628267 1.1609589 -Total wall time: 0:00:11 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 deleted file mode 100644 index 6d253ee790..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 +++ /dev/null @@ -1,44 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -mdi engine -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) -Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 0 0 2.15568 1.2132167 - 1 1.4377309 0 0 2.1522832 1.211305 - 2 1.430825 0 0 2.141945 1.2054866 - 3 1.4189655 0 0 2.1241913 1.1954949 - 4 1.4016029 0 0 2.0981995 1.1808667 - 5 1.3779738 0 0 2.0628267 1.1609589 -Total wall time: 0:00:11 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 deleted file mode 100644 index e75a12c948..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 deleted file mode 100644 index 5d6702100c..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 deleted file mode 100644 index 8750392def..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 deleted file mode 100644 index cd5d443e65..0000000000 --- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (17 Feb 2022) -# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py - -variable x index 5 -variable y index 5 -variable z index 5 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 $x 0 $y 0 $z -region box block 0 5 0 $y 0 $z -region box block 0 5 0 5 0 $z -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - 1 by 1 by 3 MPI processor grid -create_atoms 1 box -Created 500 atoms - using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) - create_atoms CPU = 0.001 seconds -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -mdi engine -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -6.7733681 0 -6.7733681 -6.2353173 - 1 0 -6.7699814 0 -6.7699814 -6.2120481 - 2 0 -6.7596844 0 -6.7596844 -6.1418368 - 3 0 -6.7420029 0 -6.7420029 -6.0231905 - 4 0 -6.7161132 0 -6.7161132 -5.8534999 - 5 0 -6.6808361 0 -6.6808361 -5.6291449 -Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 deleted file mode 100644 index 86d23d382b..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 deleted file mode 100644 index 17e040d0d7..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16 0 2.2204e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 deleted file mode 100644 index 86d23d382b..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 deleted file mode 100644 index e634b156b8..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce -1.1102e-16 8.3267e-16 1.9429e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce 9.0206e-17 4.996e-16 1.5959e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce -1.4849e-15 -8.1879e-16 -1.7347e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 deleted file mode 100644 index 86d23d382b..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 deleted file mode 100644 index 17e040d0d7..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 +++ /dev/null @@ -1,3 +0,0 @@ -Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16 0 2.2204e-16 -Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16 -Calc 3: eng -4.501 pressure 2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 deleted file mode 100644 index 929cdce5cf..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 1 by 1 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 deleted file mode 100644 index ada69c6ca7..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 2 by 2 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 deleted file mode 100644 index 929cdce5cf..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 1 by 1 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 deleted file mode 100644 index df8d258715..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 1 by 3 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 1 by 3 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 3 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 3 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 deleted file mode 100644 index 929cdce5cf..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 1 by 1 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 1 by 1 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 deleted file mode 100644 index ada69c6ca7..0000000000 --- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (17 Feb 2022) -# MDI engine script to process a series of evaulate, run, minimize commands - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 -region box block 0 1 0 1 0 1 -create_box 1 box -Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) - 1 by 2 by 2 MPI processor grid -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -thermo 10 - -mdi engine -delete_atoms group all -Deleted 0 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.9713146 0 -2.4947521 3.1253597 - 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 - 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 - 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 - 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 - 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 - 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 - 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 - 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 - 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 - 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -4.1934138 0 -2.7168513 0.72358299 - 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 - 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 - 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 - 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 - 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 - 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 - 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 - 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 - 90 1.219283 -4.5483185 0 -2.747971 0.17898549 - 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 -delete_atoms group all -Deleted 64 atoms, new total = 0 - 1 by 2 by 2 MPI processor grid - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1 -3.8524214 0 -2.3758589 4.6814052 - 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 - 20 1.1791601 -4.117932 0 -2.3768284 3.8565 - 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 - 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 - 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 - 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 - 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 - 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 - 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 - 100 1.43934 -4.5009545 0 -2.375679 3.0923444 -Total wall time: 0:00:00 diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 9a6e415a8c..99f23f7e59 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -48,7 +48,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) virialflag = 0; addflag = 1; every = 1; - extflag = 0; + connectflag = 1; int iarg = 3; while (iarg < narg) { @@ -69,10 +69,10 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"external") == 0) { + } else if (strcmp(arg[iarg],"connect") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg+1],"yes") == 0) extflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) extflag = 0; + if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0; else error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; } else error->all(FLERR,"Illegal fix mdi/qm command"); @@ -100,8 +100,8 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) thermo_energy = thermo_virial = 1; } - // mdicomm will be one-time initialized in init() - // cannot be done here for a plugin library, b/c mdi plugin command is later + // mdicomm will be initialized in init() + // cannot do here for a plugin library, b/c mdi plugin command comes later mdicomm = MDI_COMM_NULL; @@ -143,10 +143,11 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) FixMDIQM::~FixMDIQM() { - // send exit command to engine if it is a stand-alone code - // for plugin, this happens in MDIPlugin::plugin_wrapper() + // send exit command to stand-alone engine code + // for connnectflag = 0, this is done via "mdi exit" command + // for plugin, this is done in MDIPlugin::plugin_wrapper() - if (!plugin && !extflag) { + if (mdicomm != MDI_COMM_NULL && connectflag && !plugin) { int ierr = MDI_Send_command("EXIT", mdicomm); if (ierr) error->all(FLERR, "MDI: EXIT command"); } @@ -176,31 +177,47 @@ int FixMDIQM::setmask() void FixMDIQM::init() { - // one-time auto-detect whether engine is stand-alone code or plugin library - // also initializes mdicomm - // set plugin = 0/1 for engine = stand-alone code vs plugin library - - if (!extflag) { + // set local mdicomm one-time only + // also set plugin = 0/1 for engine = stand-alone code vs plugin library if (mdicomm == MDI_COMM_NULL) { - MDI_Get_communicator(&mdicomm, 0); - if (mdicomm == MDI_COMM_NULL) { - plugin = 0; - MDI_Accept_communicator(&mdicomm); - if (mdicomm == MDI_COMM_NULL) - error->all(FLERR, "MDI unable to connect to stand-alone engine"); - } else { - plugin = 1; - int method; - MDI_Get_method(&method, mdicomm); - if (method != MDI_PLUGIN) - error->all(FLERR, "MDI internal error for plugin engine"); - } - } - } else { - plugin = 0; - mdicomm = lmp->mdicomm; + // this fix makes one-time connection to engine + + if (connectflag) { + + // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine + // othewise are already connected to plugin engine + + MDI_Get_communicator(&mdicomm, 0); + + if (mdicomm == MDI_COMM_NULL) { + plugin = 0; + MDI_Accept_communicator(&mdicomm); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); + + } else { + plugin = 1; + int method; + MDI_Get_method(&method, mdicomm); + if (method != MDI_PLUGIN) + error->all(FLERR, "MDI internal error for plugin engine"); + } + + // connection should have been already made by "mdi connect" command + // only works for stand-alone engines + + } else { + plugin = 0; + + if (lmp->mdicomm == nullptr) + error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect"); + + int nbytes = sizeof(MDI_Comm); + char *ptrcomm = (char *) lmp->mdicomm; + memcpy(&mdicomm,ptrcomm,nbytes); + } } // send natoms, atom types, and simulation box to engine diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index b805f7e3d2..2d6f4b0d23 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -40,7 +40,7 @@ class FixMDIQM : public Fix { private: int nprocs; - int virialflag,addflag,extflag,every; + int every,virialflag,addflag,connectflag; int plugin; int maxlocal; int sumflag; diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp index 9fdc1f8a04..96ba839dfc 100644 --- a/src/MDI/mdi_command.cpp +++ b/src/MDI/mdi_command.cpp @@ -16,13 +16,19 @@ #include "error.h" #include "mdi_engine.h" #include "mdi_plugin.h" +#include "memory.h" #include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- - mdi command: engine or plugin + mdi command: engine or plugin or connect or exit + engine is used when LAMMPS is an MDI engine, to start listening for requests + plugin is used when LAMMPS is an MDI driver to load a plugin library + connect and exit are used when LAMMPS is an MDI driver to + (a) connect = setup comm with a stand-alone MDI engine + (b) exit = terminate comm with a stand-alone MDI engine ---------------------------------------------------------------------- */ void MDICommand::command(int narg, char **arg) @@ -35,22 +41,41 @@ void MDICommand::command(int narg, char **arg) } else if (strcmp(arg[0], "plugin") == 0) { MDIPlugin(lmp, narg - 1, &arg[1]); - } else if (strcmp(arg[0], "start") == 0) { + } else if (strcmp(arg[0], "connect") == 0) { + + if (lmp->mdicomm != nullptr) + error->all(FLERR,"MDI cannot connect to already connected engine"); + MDI_Comm mdicomm; MDI_Get_communicator(&mdicomm, 0); + if (mdicomm == MDI_COMM_NULL) { MDI_Accept_communicator(&mdicomm); if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine"); - } else error->all(FLERR, "Cannot use mdi start in plugin mode"); - lmp->mdicomm = mdicomm; + } else error->all(FLERR, "Cannot use mdi connect with plugin engine"); - } else if (strcmp(arg[0], "stop") == 0) { + int nbytes = sizeof(MDI_Comm); + char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm"); + memcpy(ptrcomm,&mdicomm,nbytes); + + lmp->mdicomm = (void *) ptrcomm; + + } else if (strcmp(arg[0], "exit") == 0) { + + if (lmp->mdicomm == nullptr) + error->all(FLERR,"MDI cannot send exit to unconnected engine"); + + MDI_Comm mdicomm; + int nbytes = sizeof(MDI_Comm); + char *ptrcomm = (char *) lmp->mdicomm; + memcpy(&mdicomm,ptrcomm,nbytes); - MDI_Comm mdicomm = lmp->mdicomm; int ierr = MDI_Send_command("EXIT", mdicomm); if (ierr) error->all(FLERR, "MDI: EXIT command"); - lmp->mdicomm = MDI_COMM_NULL; + + memory->sfree(ptrcomm); + lmp->mdicomm = nullptr; } else error->all(FLERR, "Illegal mdi command"); } diff --git a/src/lammps.cpp b/src/lammps.cpp index d4c7288451..3ddfafeb5d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -130,7 +130,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : num_ver = utils::date2num(version); external_comm = 0; - mdicomm = 0; + mdicomm = nullptr; skiprunflag = 0; diff --git a/src/lammps.h b/src/lammps.h index 04ab9a9673..4cdb873db9 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -69,7 +69,7 @@ class LAMMPS { // when multiple programs launched by mpirun // set by -mpicolor command line arg - int mdicomm; // for use with MDI code coupling library + void *mdicomm; // for use with MDI code coupling library const char *match_style(const char *style, const char *name); static const char *installed_packages[]; From 4dbecbba51c4c2e1e9465e97a7ab79aa5c536ad0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 16 Jun 2022 16:07:40 -0600 Subject: [PATCH 07/22] more work on examples --- examples/mdi/README | 6 +- examples/mdi/Run.sh | 16 +- examples/mdi/aimd_driver.py | 6 +- examples/mdi/data.series.0.7 | 1018 +++++++++++++++++++++ examples/mdi/data.series.0.8 | 1018 +++++++++++++++++++++ examples/mdi/data.series.0.9 | 1018 +++++++++++++++++++++ examples/mdi/data.snapshot | 1018 +++++++++++++++++++++ examples/mdi/in.aimd.alone | 2 +- examples/mdi/in.aimd.driver | 2 +- examples/mdi/in.aimd.driver.plugin | 2 +- examples/mdi/in.aimd.engine | 3 + examples/mdi/{in.aimd.mm => in.aimdpy.mm} | 0 examples/mdi/{in.aimd.qm => in.aimdpy.qm} | 0 examples/mdi/in.series.alone | 6 +- examples/mdi/in.series.driver | 10 +- examples/mdi/in.series.driver.plugin | 10 +- examples/mdi/in.snapshot.alone | 14 +- examples/mdi/in.snapshot.driver | 20 +- examples/mdi/in.snapshot.driver.plugin | 16 +- src/MDI/fix_mdi_qm.cpp | 12 +- 20 files changed, 4124 insertions(+), 73 deletions(-) create mode 100644 examples/mdi/data.series.0.7 create mode 100644 examples/mdi/data.series.0.8 create mode 100644 examples/mdi/data.series.0.9 create mode 100644 examples/mdi/data.snapshot rename examples/mdi/{in.aimd.mm => in.aimdpy.mm} (100%) rename examples/mdi/{in.aimd.qm => in.aimdpy.qm} (100%) diff --git a/examples/mdi/README b/examples/mdi/README index 9380e2e79a..9ab3a3baf6 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -36,7 +36,7 @@ using same the same version of MPI. 5 use-case examples are explained below. See the Run.sh file for commands to run each of the examples -in all the different modes. +in all the different modes. Type "sh Run.sh" to run them all. In the first 3 examples, results running with MDI should be identical to running without MDI (alone log files). Example #4 has no non-MDI @@ -130,5 +130,5 @@ used to link to the 2 engines as a plugin libraries. The example run commands below use the default values of the optional switch. The switch is also explained the top of the file; the info is copied here: -# -nsteps 5 -# number of timesteps in dynamics runs, default = 5 +# -nsteps 10 +# number of timesteps in dynamics runs, default = 10 diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 55c5638841..934b25d4e1 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -227,30 +227,30 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name # Run with TCP: 1 proc each -python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" & +python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 & -lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimd.mm & +lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm & -lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimd.qm +lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm # --- # Run with TCP: 2 procs + 2 procs + 3 procs -mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" & +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 & -mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm.tcp.2 -in in.aimd.mm & +mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm & -mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm.tcp.3 -in in.aimd.qm +mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm # --- # Run with MPI: 1 proc each -mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.1 -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.qm.1 -in in.aimd.qm +mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1 # --- # Run with MPI: 2 procs + 2 procs + 3 procs -mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm.mpi.2 -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm.mpi.3 -in in.aimd.qm +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2 diff --git a/examples/mdi/aimd_driver.py b/examples/mdi/aimd_driver.py index 2d8fe10c1a..cb01a85e42 100644 --- a/examples/mdi/aimd_driver.py +++ b/examples/mdi/aimd_driver.py @@ -23,8 +23,8 @@ # -plugin_args arglist # args to add when launching plugin library, only when using plugin mode # enclose arglist in quotes if multiple words -# -nsteps 5 -# number of timesteps, default = 5 +# -nsteps 10 +# number of timesteps, default = 10 import sys,math,random import mdi @@ -183,7 +183,7 @@ mdiarg = "" plugin = "" plugin_args = "" -nsteps = 5 +nsteps = 10 # parse command-line args diff --git a/examples/mdi/data.series.0.7 b/examples/mdi/data.series.0.7 new file mode 100644 index 0000000000..641d8b07c9 --- /dev/null +++ b/examples/mdi/data.series.0.7 @@ -0,0 +1,1018 @@ +LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0 + +500 atoms +1 atom types + +0 8.939035350965677 xlo xhi +0 8.939035350965677 ylo yhi +0 8.939035350965677 zlo zhi + +Masses + +1 1 + +Atoms # atomic + +1 1 0 0 0 0 0 0 +2 1 0.8939035350965676 0.8939035350965676 0 0 0 0 +3 1 0.8939035350965676 0 0.8939035350965676 0 0 0 +4 1 0 0.8939035350965676 0.8939035350965676 0 0 0 +5 1 1.7878070701931352 0 0 0 0 0 +6 1 2.6817106052897026 0.8939035350965676 0 0 0 0 +7 1 2.6817106052897026 0 0.8939035350965676 0 0 0 +8 1 1.7878070701931352 0.8939035350965676 0.8939035350965676 0 0 0 +9 1 3.5756141403862705 0 0 0 0 0 +10 1 4.469517675482838 0.8939035350965676 0 0 0 0 +11 1 4.469517675482838 0 0.8939035350965676 0 0 0 +12 1 3.5756141403862705 0.8939035350965676 0.8939035350965676 0 0 0 +13 1 5.363421210579405 0 0 0 0 0 +14 1 6.257324745675973 0.8939035350965676 0 0 0 0 +15 1 6.257324745675973 0 0.8939035350965676 0 0 0 +16 1 5.363421210579405 0.8939035350965676 0.8939035350965676 0 0 0 +17 1 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custom step temp pe etotal press vol thermo 1 -run 5 +run 10 diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver index b21826d831..652048b6c4 100644 --- a/examples/mdi/in.aimd.driver +++ b/examples/mdi/in.aimd.driver @@ -28,4 +28,4 @@ fix 2 all mdi/qm virial yes thermo_style custom step temp pe etotal press vol thermo 1 -run 5 +run 10 diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin index 97514cbcd2..a021f12b07 100644 --- a/examples/mdi/in.aimd.driver.plugin +++ b/examples/mdi/in.aimd.driver.plugin @@ -30,4 +30,4 @@ thermo 1 mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & - command "run 5" + command "run 10" diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine index f3293e048d..a64d166a24 100644 --- a/examples/mdi/in.aimd.engine +++ b/examples/mdi/in.aimd.engine @@ -14,4 +14,7 @@ pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes +thermo_style custom step temp pe etotal press vol +thermo 1 + mdi engine diff --git a/examples/mdi/in.aimd.mm b/examples/mdi/in.aimdpy.mm similarity index 100% rename from examples/mdi/in.aimd.mm rename to examples/mdi/in.aimdpy.mm diff --git a/examples/mdi/in.aimd.qm b/examples/mdi/in.aimdpy.qm similarity index 100% rename from examples/mdi/in.aimd.qm rename to examples/mdi/in.aimdpy.qm diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone index f359581c50..2e17468507 100644 --- a/examples/mdi/in.series.alone +++ b/examples/mdi/in.series.alone @@ -11,11 +11,7 @@ label LOOP units lj atom_style atomic - lattice fcc ${rho} - region box block 0 $x 0 $y 0 $z - create_box 1 box - create_atoms 1 box - mass 1 1.0 + read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver index 4089dd66ec..267df465fc 100644 --- a/examples/mdi/in.series.driver +++ b/examples/mdi/in.series.driver @@ -13,11 +13,7 @@ label LOOP units lj atom_style atomic - lattice fcc ${rho} - region box block 0 $x 0 $y 0 $z - create_box 1 box - create_atoms 1 box - mass 1 1.0 + read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 @@ -25,9 +21,9 @@ label LOOP neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no - variable epress equal (f_1[1]+f_1[2]+f_1[3])/3 + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 - thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3] + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] run 0 diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin index 8096b56886..f1189940b4 100644 --- a/examples/mdi/in.series.driver.plugin +++ b/examples/mdi/in.series.driver.plugin @@ -11,11 +11,7 @@ label LOOP units lj atom_style atomic - lattice fcc ${rho} - region box block 0 $x 0 $y 0 $z - create_box 1 box - create_atoms 1 box - mass 1 1.0 + read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 @@ -23,9 +19,9 @@ label LOOP neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes - variable epress equal (f_1[1]+f_1[2]+f_1[3])/3 + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 - thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3] + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & infile in.series.engine & diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone index cf9683be3f..7633dcaae3 100644 --- a/examples/mdi/in.snapshot.alone +++ b/examples/mdi/in.snapshot.alone @@ -1,17 +1,9 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 - units lj atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +read_data data.snapshot velocity all create 1.44 87287 loop geom @@ -29,8 +21,8 @@ thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 -dump 1 all custom 500 dump.snapshot.alone & +dump 1 all custom 100 dump.snapshot.alone & id type x y z fx fy fz dump_modify 1 sort id -run 1500 +run 300 diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver index 607a52a456..78205efb0f 100644 --- a/examples/mdi/in.snapshot.driver +++ b/examples/mdi/in.snapshot.driver @@ -1,17 +1,9 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 - units lj atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +read_data data.snapshot velocity all create 1.44 87287 loop geom @@ -23,19 +15,19 @@ neigh_modify delay 0 every 1 check yes fix 1 all nve -fix 2 all mdi/qm add no every 500 virial yes +fix 2 all mdi/qm add no every 100 virial yes compute 1 all pressure NULL virial -variable epress equal (f_2[1]+f_2[2]+f_2[3])/3 +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 -dump 1 all custom 500 dump.snapshot.driver & +dump 1 all custom 100 dump.snapshot.driver & id type x y z f_2[1] f_2[2] f_2[3] dump_modify 1 sort id -run 1500 pre no post no every 500 & +run 300 pre no post no every 100 & "print 'QM eng = $(f_2/atoms)'" & - "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin index 2fdca3f6cd..37f0fba2f9 100644 --- a/examples/mdi/in.snapshot.driver.plugin +++ b/examples/mdi/in.snapshot.driver.plugin @@ -7,11 +7,7 @@ variable z index 5 units lj atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +read_data data.snapshot velocity all create 1.44 87287 loop geom @@ -23,16 +19,16 @@ neigh_modify delay 0 every 1 check yes fix 1 all nve -fix 2 all mdi/qm add no every 500 virial yes +fix 2 all mdi/qm add no every 100 virial yes compute 1 all pressure NULL virial -variable epress equal (f_2[1]+f_2[2]+f_2[3])/3 +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 -dump 1 all custom 500 dump.snapshot.driver.plugin & +dump 1 all custom 100 dump.snapshot.driver.plugin & id type x y z f_2[1] f_2[2] f_2[3] dump_modify 1 sort id @@ -40,7 +36,7 @@ mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" & infile in.snapshot.engine & extra "-log log.snapshot.engine.plugin" & command """ - run 1500 pre no post no every 500 + run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" - "print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" """ diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 99f23f7e59..0b05263f01 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -344,11 +344,19 @@ void FixMDIQM::post_force(int vflag) } // optionally set fix->virial - // divide by nprocs so each proc stores a portion + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects that as input from a fix + // it will do an MPI_Allreduce and divide by volume if (virialflag && addflag) { + double volume; + if (domain->dimension == 2) + volume = domain->xprd * domain->yprd; + else if (domain->dimension == 3) + volume = domain->xprd * domain->yprd * domain->zprd; for (int i = 0; i < 6; i++) - virial[i] = qm_virial[i]/nprocs; + virial[i] = qm_virial[i]*volume/nprocs; } } From 1f35065afcfd6476a4d33b7aff28f46701311ea9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 16 Jun 2022 17:38:57 -0600 Subject: [PATCH 08/22] change to 9 element stress tensor --- examples/mdi/sequence_driver.py | 6 +++--- src/MDI/fix_mdi_qm.cpp | 18 +++++++++++------- src/MDI/fix_mdi_qm.h | 2 +- src/MDI/mdi_engine.cpp | 13 +++++++++---- 4 files changed, 24 insertions(+), 15 deletions(-) diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py index b0b26f6d7f..33dcf61b70 100644 --- a/examples/mdi/sequence_driver.py +++ b/examples/mdi/sequence_driver.py @@ -155,7 +155,7 @@ def perform_tasks(world,mdicomm,dummy): # request virial tensor mdi.MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: virial @@ -356,7 +360,7 @@ void FixMDIQM::post_force(int vflag) else if (domain->dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd; for (int i = 0; i < 6; i++) - virial[i] = qm_virial[i]*volume/nprocs; + virial[i] = qm_virial_symmetric[i]*volume/nprocs; } } @@ -382,7 +386,7 @@ double FixMDIQM::compute_scalar() double FixMDIQM::compute_vector(int n) { - return qm_virial[n]; + return qm_virial_symmetric[n]; } /* ---------------------------------------------------------------------- diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 2d6f4b0d23..1db6a0cce2 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -47,7 +47,7 @@ class FixMDIQM : public Fix { double qm_energy; int lmpunits; - double qm_virial[6],qm_virial_all[6]; + double qm_virial[9],qm_virial_symmetric[6]; double **fqm; MDI_Comm mdicomm; diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index c5fc7e0b50..6a58512cfa 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -1413,16 +1413,21 @@ void MDIEngine::send_pe() /* ---------------------------------------------------------------------- compute_vector(); - for (int i = 0; i < 6; i++) vtensor[i] = press->vector[i] * lmp2mdi_pressure; + vtensor_full[0] = press->vector[0] * lmp2mdi_pressure; + vtensor_full[4] = press->vector[1] * lmp2mdi_pressure; + vtensor_full[8] = press->vector[2] * lmp2mdi_pressure; + vtensor_full[1] = vtensor_full[3] = press->vector[3] * lmp2mdi_pressure; + vtensor_full[2] = vtensor_full[6] = press->vector[4] * lmp2mdi_pressure; + vtensor_full[5] = vtensor_full[7] = press->vector[5] * lmp2mdi_pressure; - int ierr = MDI_Send(vtensor, 6, MDI_DOUBLE, mdicomm); + int ierr = MDI_Send(vtensor_full, 9, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: Date: Fri, 17 Jun 2022 11:00:59 -0600 Subject: [PATCH 09/22] dated example files --- examples/mdi/README | 55 +- examples/mdi/Run.sh | 8 +- examples/mdi/dump.17Jun22.series.alone.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.mpi.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.mpi.4 | 1527 +++++++++++++ .../mdi/dump.17Jun22.series.driver.plugin.1 | 1527 +++++++++++++ .../mdi/dump.17Jun22.series.driver.plugin.3 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.tcp.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.tcp.4 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.snapshot.alone.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.mpi.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.mpi.4 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.plugin.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.plugin.3 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.tcp.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.tcp.4 | 2036 +++++++++++++++++ examples/mdi/log.17Jun22.aimd.alone.1 | 95 + examples/mdi/log.17Jun22.aimd.driver.mpi.1 | 83 + examples/mdi/log.17Jun22.aimd.driver.mpi.3 | 83 + examples/mdi/log.17Jun22.aimd.driver.plugin.1 | 84 + examples/mdi/log.17Jun22.aimd.driver.plugin.3 | 84 + examples/mdi/log.17Jun22.aimd.driver.tcp.1 | 83 + examples/mdi/log.17Jun22.aimd.driver.tcp.3 | 83 + examples/mdi/log.17Jun22.aimd.engine.mpi.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.mpi.4 | 55 + examples/mdi/log.17Jun22.aimd.engine.plugin.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.plugin.3 | 55 + examples/mdi/log.17Jun22.aimd.engine.tcp.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.tcp.4 | 55 + examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 | 77 + examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 | 77 + examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 | 11 + examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 | 11 + examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 | 49 + examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 | 60 + .../mdi/log.17Jun22.sequence.engine.mpi.1 | 90 + .../mdi/log.17Jun22.sequence.engine.mpi.4 | 90 + .../mdi/log.17Jun22.sequence.engine.plugin.1 | 90 + .../mdi/log.17Jun22.sequence.engine.plugin.3 | 90 + .../mdi/log.17Jun22.sequence.engine.tcp.1 | 90 + .../mdi/log.17Jun22.sequence.engine.tcp.4 | 90 + examples/mdi/log.17Jun22.series.alone.1 | 248 ++ examples/mdi/log.17Jun22.series.driver.mpi.1 | 213 ++ examples/mdi/log.17Jun22.series.driver.mpi.3 | 213 ++ .../mdi/log.17Jun22.series.driver.plugin.1 | 212 ++ .../mdi/log.17Jun22.series.driver.plugin.3 | 212 ++ examples/mdi/log.17Jun22.series.driver.tcp.1 | 213 ++ examples/mdi/log.17Jun22.series.driver.tcp.3 | 213 ++ examples/mdi/log.17Jun22.series.engine.mpi.1 | 58 + examples/mdi/log.17Jun22.series.engine.mpi.4 | 58 + .../mdi/log.17Jun22.series.engine.plugin.1 | 42 + .../mdi/log.17Jun22.series.engine.plugin.3 | 42 + examples/mdi/log.17Jun22.series.engine.tcp.1 | 58 + examples/mdi/log.17Jun22.series.engine.tcp.4 | 58 + examples/mdi/log.17Jun22.snapshot.alone.1 | 82 + .../mdi/log.17Jun22.snapshot.driver.mpi.1 | 105 + .../mdi/log.17Jun22.snapshot.driver.mpi.3 | 105 + .../mdi/log.17Jun22.snapshot.driver.plugin.1 | 118 + .../mdi/log.17Jun22.snapshot.driver.plugin.3 | 118 + .../mdi/log.17Jun22.snapshot.driver.tcp.1 | 105 + .../mdi/log.17Jun22.snapshot.driver.tcp.3 | 105 + .../mdi/log.17Jun22.snapshot.engine.mpi.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.mpi.3 | 45 + .../mdi/log.17Jun22.snapshot.engine.plugin.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.plugin.3 | 45 + .../mdi/log.17Jun22.snapshot.engine.tcp.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.tcp.4 | 45 + 73 files changed, 29906 insertions(+), 23 deletions(-) create mode 100644 examples/mdi/dump.17Jun22.series.alone.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.4 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.3 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.4 create mode 100644 examples/mdi/dump.17Jun22.snapshot.alone.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.4 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.3 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.4 create mode 100644 examples/mdi/log.17Jun22.aimd.alone.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.series.alone.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.snapshot.alone.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.4 diff --git a/examples/mdi/README b/examples/mdi/README index 9ab3a3baf6..4976e33f00 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -19,7 +19,8 @@ LAMMPS supports operating in all these MDI modes. It can be an engine operating either as a stand-alone code or as a plugin. It can also be a driver and couple to an engine that is either a stand-alone code or a plugin. Examples for all these use cases are in this directory. -The example commands below illustrate how to run all the variants. +The Run.sh file shows how run in all the modes. Type "sh Run.sh" +to try them all out. To use LAMMPS as a plugin engine, you must build it as a shared library. Something like this with make, which also builds the normal @@ -33,10 +34,7 @@ To use the serial_driver.py example you will need Python 3 with Numpy and mpi4py available in your Python. Make sure LAMMPS and Python are using same the same version of MPI. -5 use-case examples are explained below. - -See the Run.sh file for commands to run each of the examples -in all the different modes. Type "sh Run.sh" to run them all. +5 example use-cases are explained below. In the first 3 examples, results running with MDI should be identical to running without MDI (alone log files). Example #4 has no non-MDI @@ -47,43 +45,52 @@ run. Example #5 results should match the non-MDI run of example #1. * Example #1 = run ab initio MD (AIMD) -See the log aimd files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code. -Note that the 2 input scripts in.aimd.alone and in.aimd.driver -have an option for running in NVE vs NPT mode. Comment in/out -the appropriate line to change modes. Nothing needs to be -changed in the in.aimd.engine or in.aimd.engine.plugin scripts. +You can compare the thermo output in log.aimd.alone.1 to the thermo output in +any of the log.aimd.driver* files. It should be identical. + +Note that the "alone" and "driver" input scripts have options for +running in NVE vs NPT Comment in/out the appropriate line to make +change. Nothing needs to be changed in the "engine" scripts. ------------------------------------------------- ------------------------------------------------- * Example #2 = run LAMMPS, compute QM forces on snapshots from a long run -See the log snapshot and dump snapshot files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code +You can compare the thermo output in log.snapshot.alone.1 to the +thermo output in any of the log.snapshot.driver* files. It should be +identical. + +You can compare the dumped forces in dump.snapshot.alone.1 to the +forces in any of the dump.snapshot.* files. They should be identical, +although at step 0 the forces are "zero" and may be epsilon different. + ------------------------------------------------- ------------------------------------------------- * Example #3 = run LAMMPS, compute QM forces on series of independent systems -files See the log series and dump series files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code +You can compare the thermo output in log.series.alone.1 to the thermo +output in any of the log.series.driver* files. It should be +identical. + +You can compare the dumped forces in dump.series.alone.1 to the forces +in any of the dump.series.* files. They should be identical, + ------------------------------------------------- ------------------------------------------------- * Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations -See the log sequence files. - Each calculation can be a single-point evaluation, MD run, or minimization @@ -114,13 +121,14 @@ copied here: # -seed 12345 # random number seed > 0, default = 12345 +You can compare the thermo output in any of the log.sequence.engine.* +files. It should be identical. + ------------------------------------------------- ------------------------------------------------- * Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines -See the log aimdpy files. - First LAMMPS instance performs the MD timestepping. Second LAMMPS instance is surrogate QM to compute forces. @@ -132,3 +140,12 @@ switch is also explained the top of the file; the info is copied here: # -nsteps 10 # number of timesteps in dynamics runs, default = 10 + +This calculation is the same as Example #1 with a LAMMPS driver and a +LAMMPS engine. Now there is a Python driver and two LAMMPS engines. + +You can compare the thermo output in log.aimd.alone.1 output to the +thermo output is any of the log.sequence.engine.* files. It should be +identical for the Total Energy printed out by the Python driver script. + +E.g. Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 934b25d4e1..3817841103 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -81,7 +81,7 @@ mv dump.snapshot.driver dump.snapshot.driver.tcp.1 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine -mv dump.snapshot.driver dump.snapshot.driver.tcp.3 +mv dump.snapshot.driver dump.snapshot.driver.tcp.4 # --- @@ -95,7 +95,7 @@ mv dump.snapshot.driver dump.snapshot.driver.mpi.1 # Run with MPI: 3 procs + 4 procs mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine -mv dump.snapshot.driver dump.snapshot.driver.mpi.3 +mv dump.snapshot.driver dump.snapshot.driver.mpi.4 # --- @@ -141,7 +141,7 @@ mv dump.series.driver dump.series.driver.tcp.1 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine -mv dump.series.driver dump.series.driver.tcp.3 +mv dump.series.driver dump.series.driver.tcp.4 # --- @@ -155,7 +155,7 @@ mv dump.series.driver dump.series.driver.mpi.1 # Run with MPI: 3 procs + 4 procs mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine -mv dump.series.driver dump.series.driver.mpi.3 +mv dump.series.driver dump.series.driver.mpi.4 # --- diff --git a/examples/mdi/dump.17Jun22.series.alone.1 b/examples/mdi/dump.17Jun22.series.alone.1 new file mode 100644 index 0000000000..0184de5802 --- /dev/null +++ b/examples/mdi/dump.17Jun22.series.alone.1 @@ -0,0 +1,1527 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +500 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 8.9390353509656766e+00 +0.0000000000000000e+00 8.9390353509656766e+00 +0.0000000000000000e+00 8.9390353509656766e+00 +ITEM: ATOMS id type x y z fx fy fz +1 1 0.0109462 8.91109 8.87705 -0.258023 0.625273 0.429284 +2 1 0.983178 0.93542 8.91066 -2.88593 0.281032 -1.95154 +3 1 0.886776 0.00353842 0.964105 -0.27179 0.383251 0.443719 +4 1 0.0722273 0.817966 0.815708 -0.663834 1.25489 -0.35451 +5 1 1.82919 8.8603 8.91164 0.346262 0.966337 0.327185 +6 1 2.71374 0.850558 0.0977971 -1.53533 0.952301 -0.539148 +7 1 2.75443 8.9152 0.943835 0.200679 -0.0265554 -0.862232 +8 1 1.72161 0.971413 0.796705 7.79754 -6.0811 1.58835 +9 1 3.47837 0.0294075 0.0515782 2.76325 -2.21894 -0.80311 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4.25859 -4.73277 0.116077 +381 1 0.149236 6.9327 4.88187 0.301354 -7.8021 16.5737 +382 1 1.06612 7.54377 5.19235 6.17987 -18.0682 -12.1896 +383 1 0.908663 6.67909 5.83913 1.89859 7.5565 8.00921 +384 1 8.3967 7.73373 5.73713 17.5958 -22.201 25.7152 +385 1 2.09262 6.53099 4.7967 1.84262 19.7267 -15.5304 +386 1 2.6809 7.4184 4.97144 1.84587 -3.02643 6.66108 +387 1 2.76451 6.5131 6.02372 26.4927 9.3308 7.09081 +388 1 1.89235 7.21971 6.07993 -5.61302 23.442 -46.1583 +389 1 3.56452 6.91614 5.29782 1.29026 -2.451 2.37678 +390 1 4.22056 7.80764 5.23329 -2.48711 -3.82055 1.83806 +391 1 4.29263 6.77471 6.12925 7.35038 5.5119 -5.7056 +392 1 2.85273 7.60961 6.07343 16.4578 1.27697 -7.39815 +393 1 4.81773 6.56695 4.97715 -1.40117 8.33727 3.10183 +394 1 5.78811 7.39325 5.43254 7.66799 3.74746 -17.7564 +395 1 5.91597 6.55237 6.07292 -10.3134 0.875812 3.19143 +396 1 5.1536 7.54901 6.2302 -8.62748 1.72241 13.4381 +397 1 6.84976 6.76387 5.09828 -3.19969 2.83039 -4.79256 +398 1 7.54117 7.72913 5.1763 -12.4453 -25.3207 -11.2598 +399 1 7.70324 6.72981 5.83369 -19.5261 3.79708 -10.3274 +400 1 6.77336 7.41197 5.93794 -9.93531 -0.946567 -12.2979 +401 1 8.22949 8.35705 6.76928 1.64244 -1.45449 1.77988 +402 1 0.72004 0.832942 6.72959 22.4465 -5.361 -6.29847 +403 1 0.883022 0.0931191 7.57241 -5.23405 -15.4407 -5.32038 +404 1 0.0468789 0.82113 7.48906 -16.6351 2.71194 14.972 +405 1 2.03902 8.21121 6.63645 7.11775 -8.1199 -7.72414 +406 1 2.8098 1.35985 6.35749 11.4457 2.58538 -2.95276 +407 1 2.39096 8.06897 7.6788 1.19633 7.68608 5.18448 +408 1 1.75996 0.580686 7.28683 6.89284 15.6237 4.36189 +409 1 3.24708 7.93738 6.98795 5.84043 19.9452 -24.3758 +410 1 4.23919 0.919929 6.46503 -1.07654 -9.91612 -5.08402 +411 1 3.90772 0.424381 7.41946 37.0812 -23.6824 -3.45202 +412 1 2.91871 0.505987 7.33506 -26.0302 7.74114 -11.0468 +413 1 4.92803 0.11282 7.09764 -8.28234 1.33652 -4.84063 +414 1 5.89475 1.0043 6.70526 7.29393 0.830325 27.9656 +415 1 5.8956 8.35718 7.44426 -3.02776 0.024361 13.8614 +416 1 4.71342 1.28665 7.29701 10.263 5.35948 11.5905 +417 1 6.8248 0.0574117 7.01961 11.7828 1.29904 -9.90689 +418 1 7.52034 1.04303 6.65362 -4.17639 -6.17679 3.43381 +419 1 7.73603 8.17986 7.79994 1.7859 4.36245 -17.9939 +420 1 7.13318 0.752429 7.78463 13.3591 3.5282 -5.71599 +421 1 8.39243 1.66394 6.67161 -0.134672 7.39125 4.10576 +422 1 0.854509 2.49412 6.65204 0.887161 -2.38052 0.586225 +423 1 1.18138 1.63924 7.31791 -41.6971 -18.352 25.0151 +424 1 0.0943458 2.334 7.66786 0.324396 10.57 -15.5201 +425 1 1.87867 1.74452 6.645 -1.95754 3.46436 -44.2754 +426 1 2.63684 2.47303 6.52845 -8.45632 -20.7999 4.28943 +427 1 2.51699 1.47554 7.37579 1.92109 3.65888 22.6814 +428 1 1.82876 2.39767 7.50566 14.4123 21.9409 0.136363 +429 1 3.78398 2.21463 6.57246 -2.68631 2.13236 -0.792617 +430 1 4.46308 3.07592 6.43555 -3.89191 7.33892 -9.13636 +431 1 3.59875 1.35397 7.20413 -9.98874 22.9069 2.08665 +432 1 3.19396 2.3577 7.56493 -2.6719 3.09783 -0.16421 +433 1 5.06299 2.1644 6.37533 -2.58633 -2.00836 2.79809 +434 1 5.67119 3.15784 6.34996 -0.566548 -6.83481 -5.10746 +435 1 5.66575 1.97666 7.57441 -14.7077 -20.3342 4.08546 +436 1 4.67442 2.64884 7.36908 -6.67424 -36.8328 0.644107 +437 1 6.68154 1.59605 7.24042 -18.9747 -1.14386 -19.0037 +438 1 7.52504 2.47849 6.70825 -1.30537 -8.16455 -5.2397 +439 1 7.60687 1.7083 7.61907 22.0172 -9.53549 -2.5479 +440 1 6.29708 2.66318 7.23348 12.1765 11.0009 -15.9537 +441 1 0.116615 3.32613 6.70965 -8.35482 -2.36763 -31.1169 +442 1 0.754871 4.30259 6.64315 -6.49201 3.33528 -9.76479 +443 1 0.673999 3.30917 7.54182 21.55 -11.008 11.6004 +444 1 8.2904 4.07274 7.4316 9.5379 25.3171 7.28976 +445 1 1.3832 3.4915 6.68441 -1.24784 -22.5622 2.29536 +446 1 2.09272 4.19927 6.89939 7.14914 10.3433 -0.646722 +447 1 2.38812 3.48925 7.75082 -1.53849 -4.15299 -0.56146 +448 1 0.98545 4.31304 7.66307 5.8465 7.34467 12.6645 +449 1 3.01955 3.30623 6.95327 13.2113 8.86686 7.49164 +450 1 4.09943 3.91395 7.09298 -2.48303 5.76893 1.33505 +451 1 4.01094 3.20608 7.89765 -2.70921 2.34384 1.12391 +452 1 3.37728 4.06259 7.97546 3.1883 6.31048 -16.9835 +453 1 4.95274 4.06193 6.44472 -50.262 -12.0969 -14.4258 +454 1 5.82886 4.19415 6.78586 51.8922 14.3443 21.8961 +455 1 5.38346 3.34165 7.34475 16.015 22.8896 8.36611 +456 1 5.08561 4.4601 7.63447 17.0994 -9.93497 -11.4722 +457 1 6.63523 3.51978 6.68288 11.156 -6.22589 -13.2585 +458 1 7.56324 4.26511 6.59456 -1.25309 2.63878 0.745103 +459 1 7.65852 3.28844 7.34661 -10.7372 -4.25374 3.64969 +460 1 6.81691 4.07739 7.53042 5.20496 31.087 -1.8792 +461 1 0.0305913 5.07954 6.63961 -13.4152 -0.334577 -15.0347 +462 1 0.755373 5.9128 6.63716 6.29428 -4.8245 9.83099 +463 1 0.228688 5.17338 7.63443 6.77209 -15.3569 2.77515 +464 1 0.0239769 6.1789 7.50959 5.71025 13.0173 8.45368 +465 1 1.62736 5.16876 6.26262 -1.95267 15.3222 16.2267 +466 1 2.58882 5.57631 6.81228 -21.3734 15.7914 -12.1527 +467 1 2.44828 4.86387 7.63128 0.635145 -14.9061 -0.714387 +468 1 1.59901 5.57209 7.51534 -11.1496 -3.28487 -5.03165 +469 1 3.34619 4.96263 7.08932 17.4571 -30.3367 -0.525226 +470 1 4.2543 5.71212 7.1129 9.72931 3.13017 -7.54215 +471 1 4.20945 4.90695 7.86069 -23.7666 -21.5851 -7.20856 +472 1 3.30097 5.87496 7.52978 -1.62077 18.6793 20.7743 +473 1 5.31869 5.1825 6.70313 -6.70115 -5.30598 20.424 +474 1 6.1285 5.9705 7.04356 -55.8752 -30.7828 -22.045 +475 1 6.19989 5.01385 7.64593 -24.2843 -27.8512 -0.0723503 +476 1 5.23737 5.71302 7.75618 7.88564 -2.82129 -5.95862 +477 1 6.57282 5.00818 6.64579 3.73801 7.56977 2.57742 +478 1 7.65968 6.07456 6.846 -10.6673 -6.72159 -16.2973 +479 1 7.41458 5.08419 7.34751 2.79575 -2.58892 1.26995 +480 1 6.72257 5.83109 7.80136 50.7146 16.6992 29.5346 +481 1 0.0723308 6.76891 6.47705 11.6111 8.10298 22.8191 +482 1 1.02933 7.74537 6.50218 -6.26193 -3.88943 1.15511 +483 1 0.947055 6.70337 7.58592 -5.51835 -14.0139 4.24362 +484 1 0.0848928 7.36532 7.45176 -1.87156 3.22591 1.0451 +485 1 1.56902 6.60766 6.76327 -14.013 -31.9293 15.0177 +486 1 2.40361 7.17234 6.95829 30.5527 12.991 8.35655 +487 1 2.29885 6.36291 7.58786 1.80834 5.53646 4.44151 +488 1 1.553 7.54602 7.43994 -8.27629 2.11355 -7.51923 +489 1 3.47111 6.73135 6.78593 -6.0772 1.66346 11.0677 +490 1 4.24975 7.49747 6.97664 2.8759 -9.15152 10.7243 +491 1 4.10179 6.68273 7.72108 -3.71491 1.8557 -11.1514 +492 1 3.18945 7.41445 7.81539 11.7129 -34.8369 22.2868 +493 1 5.09069 6.56162 6.92242 0.709322 1.72009 4.70344 +494 1 6.15914 7.53992 6.80488 -4.25562 -6.4834 8.29409 +495 1 6.17817 6.79535 7.72789 -19.4606 -0.130997 -26.8387 +496 1 5.10104 7.47088 7.65047 -2.76834 -2.47532 -11.4779 +497 1 6.74018 6.65599 6.74814 32.1985 25.9827 -14.7809 +498 1 7.41102 7.54832 6.72723 12.7336 -14.2037 26.5422 +499 1 7.28837 6.72521 7.66327 11.2322 2.95469 4.78999 +500 1 6.81386 7.67069 7.84231 -16.9841 5.08288 -4.95949 diff --git a/examples/mdi/log.17Jun22.aimd.alone.1 b/examples/mdi/log.17Jun22.aimd.alone.1 new file mode 100644 index 0000000000..c7b0f2c492 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.alone.1 @@ -0,0 +1,95 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00919691 on 1 procs for 10 steps with 500 atoms + +Performance: 469723.136 tau/day, 1087.322 timesteps/s +98.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0066536 | 0.0066536 | 0.0066536 | 0.0 | 72.35 +Neigh | 0.0017906 | 0.0017906 | 0.0017906 | 0.0 | 19.47 +Comm | 0.0002554 | 0.0002554 | 0.0002554 | 0.0 | 2.78 +Output | 0.00029976 | 0.00029976 | 0.00029976 | 0.0 | 3.26 +Modify | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 | 0.0 | 1.07 +Other | | 9.887e-05 | | | 1.08 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19396 ave 19396 max 19396 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19396 +Ave neighs/atom = 38.792 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.1 b/examples/mdi/log.17Jun22.aimd.driver.mpi.1 new file mode 100644 index 0000000000..e06ca0ada1 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.1 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.0078442 on 1 procs for 10 steps with 500 atoms + +Performance: 550725.026 tau/day, 1274.826 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.592e-06 | 1.592e-06 | 1.592e-06 | 0.0 | 0.02 +Comm | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.34 +Output | 0.00021168 | 0.00021168 | 0.00021168 | 0.0 | 2.70 +Modify | 0.0075488 | 0.0075488 | 0.0075488 | 0.0 | 96.23 +Other | | 5.544e-05 | | | 0.71 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.3 b/examples/mdi/log.17Jun22.aimd.driver.mpi.3 new file mode 100644 index 0000000000..e2f228ca6c --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.3 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00523112 on 3 procs for 10 steps with 500 atoms + +Performance: 825827.658 tau/day, 1911.638 timesteps/s +98.8% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 5.95e-07 | 1.7073e-06 | 3.907e-06 | 0.0 | 0.03 +Comm | 3.8259e-05 | 6.2707e-05 | 7.5974e-05 | 0.0 | 1.20 +Output | 0.00017543 | 0.00021238 | 0.00028075 | 0.0 | 4.06 +Modify | 0.004815 | 0.0048289 | 0.0048521 | 0.0 | 92.31 +Other | | 0.0001254 | | | 2.40 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.1 b/examples/mdi/log.17Jun22.aimd.driver.plugin.1 new file mode 100644 index 0000000000..73779fc350 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.1 @@ -0,0 +1,84 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 10" +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00940117 on 1 procs for 10 steps with 500 atoms + +Performance: 459517.175 tau/day, 1063.697 timesteps/s +96.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.9e-06 | 1.9e-06 | 1.9e-06 | 0.0 | 0.02 +Comm | 3.0131e-05 | 3.0131e-05 | 3.0131e-05 | 0.0 | 0.32 +Output | 0.00030359 | 0.00030359 | 0.00030359 | 0.0 | 3.23 +Modify | 0.0090041 | 0.0090041 | 0.0090041 | 0.0 | 95.78 +Other | | 6.144e-05 | | | 0.65 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.3 b/examples/mdi/log.17Jun22.aimd.driver.plugin.3 new file mode 100644 index 0000000000..7bb02f5f35 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.3 @@ -0,0 +1,84 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 10" +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00613177 on 3 procs for 10 steps with 500 atoms + +Performance: 704527.327 tau/day, 1630.850 timesteps/s +99.2% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 7.93e-07 | 1.8723e-06 | 3.996e-06 | 0.0 | 0.03 +Comm | 4.4254e-05 | 7.4628e-05 | 9.321e-05 | 0.0 | 1.22 +Output | 0.00019476 | 0.00024309 | 0.00032745 | 0.0 | 3.96 +Modify | 0.005637 | 0.0056559 | 0.0056903 | 0.0 | 92.24 +Other | | 0.0001563 | | | 2.55 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.1 b/examples/mdi/log.17Jun22.aimd.driver.tcp.1 new file mode 100644 index 0000000000..db7413cc9e --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.1 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 2.41182 on 1 procs for 10 steps with 500 atoms + +Performance: 1791.180 tau/day, 4.146 timesteps/s +0.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 2.596e-06 | 2.596e-06 | 2.596e-06 | 0.0 | 0.00 +Comm | 4.9627e-05 | 4.9627e-05 | 4.9627e-05 | 0.0 | 0.00 +Output | 0.00063707 | 0.00063707 | 0.00063707 | 0.0 | 0.03 +Modify | 2.411 | 2.411 | 2.411 | 0.0 | 99.97 +Other | | 0.0001146 | | | 0.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.3 b/examples/mdi/log.17Jun22.aimd.driver.tcp.3 new file mode 100644 index 0000000000..43910d1a25 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.3 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 2.39983 on 3 procs for 10 steps with 500 atoms + +Performance: 1800.127 tau/day, 4.167 timesteps/s +66.7% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 3.75e-07 | 1.3583e-06 | 2.574e-06 | 0.0 | 0.00 +Comm | 5.4167e-05 | 0.00010938 | 0.00015338 | 0.0 | 0.00 +Output | 0.00030885 | 0.00042099 | 0.00064497 | 0.0 | 0.02 +Modify | 2.3988 | 2.3989 | 2.3989 | 0.0 | 99.96 +Other | | 0.0004276 | | | 0.02 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.1 b/examples/mdi/log.17Jun22.aimd.engine.mpi.1 new file mode 100644 index 0000000000..cb2e94c705 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.4 b/examples/mdi/log.17Jun22.aimd.engine.mpi.4 new file mode 100644 index 0000000000..6d390106ce --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.4 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.1 b/examples/mdi/log.17Jun22.aimd.engine.plugin.1 new file mode 100644 index 0000000000..cb2e94c705 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.3 b/examples/mdi/log.17Jun22.aimd.engine.plugin.3 new file mode 100644 index 0000000000..cd227cffd0 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.3 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 3 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.1 b/examples/mdi/log.17Jun22.aimd.engine.tcp.1 new file mode 100644 index 0000000000..9b1ae4a9e1 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.4 b/examples/mdi/log.17Jun22.aimd.engine.tcp.4 new file mode 100644 index 0000000000..7bca369d96 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.4 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes + Step Temp PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 new file mode 100644 index 0000000000..c0e8df8217 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 @@ -0,0 +1,77 @@ +LAMMPS (2 Jun 2022) +LAMMPS (2 Jun 2022) +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 + 2 1.430825 0 0 2.141945 1.2054866 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 0 -6.502724 0 -6.502724 -4.5844158 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 0 -6.4153971 0 -6.4153971 -4.103842 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 new file mode 100644 index 0000000000..7c839dc2d4 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 @@ -0,0 +1,77 @@ +LAMMPS (2 Jun 2022) +LAMMPS (2 Jun 2022) +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 + 2 1.430825 0 0 2.141945 1.2054866 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 0 -6.502724 0 -6.502724 -4.5844158 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 0 -6.4153971 0 -6.4153971 -4.103842 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 new file mode 100644 index 0000000000..6ae0d7b714 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 @@ -0,0 +1,11 @@ +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 new file mode 100644 index 0000000000..6ae0d7b714 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 @@ -0,0 +1,11 @@ +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 new file mode 100644 index 0000000000..2b9251e6fd --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 new file mode 100644 index 0000000000..cb46801dac --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 new file mode 100644 index 0000000000..a23fcbac53 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 new file mode 100644 index 0000000000..fab47d094f --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 new file mode 100644 index 0000000000..f365e18542 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 new file mode 100644 index 0000000000..87501440b7 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 new file mode 100644 index 0000000000..1dd64c4beb --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 new file mode 100644 index 0000000000..2006741b75 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.1 b/examples/mdi/log.17Jun22.sequence.engine.mpi.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.4 b/examples/mdi/log.17Jun22.sequence.engine.mpi.4 new file mode 100644 index 0000000000..856166696c --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.4 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.1 b/examples/mdi/log.17Jun22.sequence.engine.plugin.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.3 b/examples/mdi/log.17Jun22.sequence.engine.plugin.3 new file mode 100644 index 0000000000..4cb140028a --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.3 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 3 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 3 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.1 b/examples/mdi/log.17Jun22.sequence.engine.tcp.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.4 b/examples/mdi/log.17Jun22.sequence.engine.tcp.4 new file mode 100644 index 0000000000..856166696c --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.4 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 + +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.alone.1 b/examples/mdi/log.17Jun22.series.alone.1 new file mode 100644 index 0000000000..3e44a5c950 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.alone.1 @@ -0,0 +1,248 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms + +109.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.729e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15687 ave 15687 max 15687 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15687 +Ave neighs/atom = 31.374 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.135 | 3.135 | 3.135 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms + +139.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.434e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18734 ave 18734 max 18734 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18734 +Ave neighs/atom = 37.468 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms + +134.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.483e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 20023 ave 20023 max 20023 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 20023 +Ave neighs/atom = 40.046 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.1 b/examples/mdi/log.17Jun22.series.driver.mpi.1 new file mode 100644 index 0000000000..4b109f8724 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.mpi.1 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 1.919e-06 on 1 procs for 0 steps with 500 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.919e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.141e-06 on 1 procs for 0 steps with 500 atoms + +87.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.141e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.002 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.019e-06 on 1 procs for 0 steps with 500 atoms + +98.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.019e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.3 b/examples/mdi/log.17Jun22.series.driver.mpi.3 new file mode 100644 index 0000000000..9c042f4194 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.mpi.3 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 4.00933e-06 on 3 procs for 0 steps with 500 atoms + +91.5% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.009e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.11833e-06 on 3 procs for 0 steps with 500 atoms + +117.6% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.118e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.85467e-06 on 3 procs for 0 steps with 500 atoms + +140.1% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.855e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.1 b/examples/mdi/log.17Jun22.series.driver.plugin.1 new file mode 100644 index 0000000000..13dd0f0f23 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.plugin.1 @@ -0,0 +1,212 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 2.359e-06 on 1 procs for 0 steps with 500 atoms + +127.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.359e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.468e-06 on 1 procs for 0 steps with 500 atoms + +204.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.468e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.378e-06 on 1 procs for 0 steps with 500 atoms + +145.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.378e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.3 b/examples/mdi/log.17Jun22.series.driver.plugin.3 new file mode 100644 index 0000000000..e32b35738f --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.plugin.3 @@ -0,0 +1,212 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 3.50867e-06 on 3 procs for 0 steps with 500 atoms + +114.0% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.509e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.225e-06 on 3 procs for 0 steps with 500 atoms + +82.7% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.225e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.713e-06 on 3 procs for 0 steps with 500 atoms + +98.3% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.713e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.1 b/examples/mdi/log.17Jun22.series.driver.tcp.1 new file mode 100644 index 0000000000..852f08a622 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.tcp.1 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 3.017e-06 on 1 procs for 0 steps with 500 atoms + +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.017e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.977e-06 on 1 procs for 0 steps with 500 atoms + +101.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.977e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.042e-06 on 1 procs for 0 steps with 500 atoms + +97.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.042e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.3 b/examples/mdi/log.17Jun22.series.driver.tcp.3 new file mode 100644 index 0000000000..5b2395c275 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.tcp.3 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 9.08933e-06 on 3 procs for 0 steps with 500 atoms + +95.3% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.089e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.63567e-06 on 3 procs for 0 steps with 500 atoms + +100.9% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.636e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 3.806e-06 on 3 procs for 0 steps with 500 atoms + +105.1% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.806e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.1 b/examples/mdi/log.17Jun22.series.engine.mpi.1 new file mode 100644 index 0000000000..f644edc8d1 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.mpi.1 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.4 b/examples/mdi/log.17Jun22.series.engine.mpi.4 new file mode 100644 index 0000000000..3561f4d232 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.mpi.4 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.1 b/examples/mdi/log.17Jun22.series.engine.plugin.1 new file mode 100644 index 0000000000..322b40ad0e --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.plugin.1 @@ -0,0 +1,42 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.3 b/examples/mdi/log.17Jun22.series.engine.plugin.3 new file mode 100644 index 0000000000..861a422e6b --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.plugin.3 @@ -0,0 +1,42 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 3 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 3 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.105 | 3.107 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.1 b/examples/mdi/log.17Jun22.series.engine.tcp.1 new file mode 100644 index 0000000000..f644edc8d1 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.tcp.1 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.4 b/examples/mdi/log.17Jun22.series.engine.tcp.4 new file mode 100644 index 0000000000..3561f4d232 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.tcp.4 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.alone.1 b/examples/mdi/log.17Jun22.snapshot.alone.1 new file mode 100644 index 0000000000..44c39554f6 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.alone.1 @@ -0,0 +1,82 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +compute 1 all pressure NULL virial + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.alone id type x y z fx fy fz +dump_modify 1 sort id + +run 300 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms + +Performance: 813725.152 tau/day, 1883.623 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10659 | 0.10659 | 0.10659 | 0.0 | 66.93 +Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 24.26 +Comm | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 3.34 +Output | 0.0048583 | 0.0048583 | 0.0048583 | 0.0 | 3.05 +Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 1.28 +Other | | 0.001821 | | | 1.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 new file mode 100644 index 0000000000..cf15f32e9b --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.052449 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0497171 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.0506296 on 1 procs for 100 steps with 500 atoms + +Performance: 853255.432 tau/day, 1975.128 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032111 | 0.032111 | 0.032111 | 0.0 | 63.42 +Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 24.50 +Comm | 0.0016352 | 0.0016352 | 0.0016352 | 0.0 | 3.23 +Output | 0.001556 | 0.001556 | 0.001556 | 0.0 | 3.07 +Modify | 0.0023767 | 0.0023767 | 0.0023767 | 0.0 | 4.69 +Other | | 0.0005478 | | | 1.08 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 new file mode 100644 index 0000000000..8382b128e1 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0242313 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734558025 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0269411 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752864010326673494 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.022648 on 3 procs for 100 steps with 500 atoms + +Performance: 1907449.463 tau/day, 4415.392 timesteps/s +100.0% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0091419 | 0.010422 | 0.011089 | 0.9 | 46.02 +Neigh | 0.0036491 | 0.0040749 | 0.0043554 | 0.5 | 17.99 +Comm | 0.004713 | 0.0056035 | 0.0073471 | 1.6 | 24.74 +Output | 0.00062782 | 0.00063348 | 0.00064461 | 0.0 | 2.80 +Modify | 0.0013385 | 0.0013655 | 0.0013943 | 0.1 | 6.03 +Other | | 0.0005485 | | | 2.42 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752797469732716884 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 new file mode 100644 index 0000000000..4d140820c8 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 @@ -0,0 +1,118 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver.plugin id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.snapshot.engine extra "-log log.snapshot.engine.plugin" command """ + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + """ + + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0623265 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0498825 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.050109 on 1 procs for 100 steps with 500 atoms + +Performance: 862120.560 tau/day, 1995.649 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031747 | 0.031747 | 0.031747 | 0.0 | 63.36 +Neigh | 0.012304 | 0.012304 | 0.012304 | 0.0 | 24.55 +Comm | 0.0016113 | 0.0016113 | 0.0016113 | 0.0 | 3.22 +Output | 0.0015529 | 0.0015529 | 0.0015529 | 0.0 | 3.10 +Modify | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 4.70 +Other | | 0.0005398 | | | 1.08 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 new file mode 100644 index 0000000000..bb39f53598 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 @@ -0,0 +1,118 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver.plugin id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.snapshot.engine extra "-log log.snapshot.engine.plugin" command """ + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + """ + + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0245664 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734442562 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566498001 -0.48020228608205661747 -0.33571704057970125357 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0221302 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266690531 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305301251 -0.51524577748319111414 -0.27940441114042025017 -0.42108499009554783976 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.0224519 on 3 procs for 100 steps with 500 atoms + +Performance: 1924114.069 tau/day, 4453.968 timesteps/s +100.0% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0096043 | 0.010493 | 0.011044 | 0.6 | 46.74 +Neigh | 0.0037658 | 0.0041299 | 0.004422 | 0.4 | 18.39 +Comm | 0.0048946 | 0.0055617 | 0.0068824 | 1.3 | 24.77 +Output | 0.00063471 | 0.00063884 | 0.00064691 | 0.0 | 2.85 +Modify | 0.0010632 | 0.0010754 | 0.0010895 | 0.0 | 4.79 +Other | | 0.0005531 | | | 2.46 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327239895 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521697958 -0.24280603320323956851 -0.42189158691169470483 -0.59061971935071611028 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 new file mode 100644 index 0000000000..905e53e8e4 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.276735 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.276667 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.278602 on 1 procs for 100 steps with 500 atoms + +Performance: 155060.058 tau/day, 358.935 timesteps/s +26.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.049067 | 0.049067 | 0.049067 | 0.0 | 17.61 +Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 6.80 +Comm | 0.0026936 | 0.0026936 | 0.0026936 | 0.0 | 0.97 +Output | 0.002919 | 0.002919 | 0.002919 | 0.0 | 1.05 +Modify | 0.20406 | 0.20406 | 0.20406 | 0.0 | 73.24 +Other | | 0.0009253 | | | 0.33 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 new file mode 100644 index 0000000000..554c942b73 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.271725 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734558025 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.275711 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752864010326673494 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.27674 on 3 procs for 100 steps with 500 atoms + +Performance: 156103.145 tau/day, 361.350 timesteps/s +71.1% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0086137 | 0.01236 | 0.019756 | 4.7 | 4.47 +Neigh | 0.003253 | 0.0047355 | 0.0075676 | 2.9 | 1.71 +Comm | 0.0065383 | 0.016521 | 0.021738 | 5.5 | 5.97 +Output | 0.0011823 | 0.0011972 | 0.0012111 | 0.0 | 0.43 +Modify | 0.24066 | 0.24076 | 0.24093 | 0.0 | 87.00 +Other | | 0.001171 | | | 0.42 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752797469732716884 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 new file mode 100644 index 0000000000..1480d238f0 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 new file mode 100644 index 0000000000..0be8b75f70 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 new file mode 100644 index 0000000000..1480d238f0 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 new file mode 100644 index 0000000000..d1344cccbd --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 3 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 new file mode 100644 index 0000000000..4deaa0d0f1 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 new file mode 100644 index 0000000000..2af1319e58 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:01 From 378511345aefb7a6ac4de0ea29281f1b92a007eb Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 17 Jun 2022 11:06:22 -0600 Subject: [PATCH 10/22] pass ID list to create_atoms from MDI --- src/MDI/fix_mdi_qm.cpp | 1 + src/MDI/mdi_engine.cpp | 11 +++++++++-- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index e819087844..38b7270651 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -316,6 +316,7 @@ void FixMDIQM::post_force(int vflag) fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force; } + // optionally add forces to owned atoms // use atomID of local atoms to index into ordered buf3 diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 6a58512cfa..3683e3f3c5 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -955,16 +955,23 @@ void MDIEngine::create_system() lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz); // invoke lib->create_atoms() + // create list of 1 to sys_natoms IDs // optionally set charges if specified by ">CHARGES" + tagint* sys_ids; + memory->create(sys_ids, sys_natoms, "mdi:sys_ids"); + for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1; + if (flag_velocities) - lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr, + lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr, 1); else - lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, nullptr, nullptr, 1); + lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, nullptr, nullptr, 1); if (flag_charges) lammps_scatter_atoms(lmp, (char *) "q", 1, 1, sys_charges); + memory->destroy(sys_ids); + // new system update->ntimestep = 0; From 06ffed196560ede27b9a730dac29a82b04d93d2f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 17 Jun 2022 12:11:13 -0600 Subject: [PATCH 11/22] update doc pages --- doc/src/Howto_mdi.rst | 45 ++++++++++++++++++---------- doc/src/fix_mdi_qm.rst | 23 +++++++++++--- doc/src/mdi.rst | 68 +++++++++++++++++++++++++++++++----------- 3 files changed, 99 insertions(+), 37 deletions(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index f9147f44d9..578f98e61e 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -5,9 +5,9 @@ Client/server coupling of two (or more) codes is where one code is the "client" and sends request messages (data) to one (or more) "server" code(s). A server responds to each request with a reply message (data). This enables two (or more) codes to work in tandem to perform -a simulation. LAMMPS can act as either a client or server code; it -does this by using the `MolSSI Driver Interface (MDI) library -`_, +a simulation. In this context, LAMMPS can act as either a client or +server code. It does this by using the `MolSSI Driver Interface (MDI) +library `_, developed by the `Molecular Sciences Software Institute (MolSSI) `_, which is supported by the :ref:`MDI ` package. @@ -80,11 +80,22 @@ scripts for all of these use cases. The examples/mdi directory contains Python scripts and LAMMPS input script which use LAMMPS as either an MDI driver or engine or both. -Three example use cases are provided: +Currently, 5 example use cases are provided: -* Run ab initio MD (AIMD) using 2 instances of LAMMPS, one as driver - and one as an engine. As an engine, LAMMPS is a surrogate for a - quantum code. +* Run ab initio MD (AIMD) using 2 instances of LAMMPS. As a driver + LAMMPS performs the timestepping in either NVE or NPT mode. As an + engine, LAMMPS computes forces and is a surrogate for a quantum + code. + +* As a driver, LAMMPS runs an MD simulation. Every N steps it passes + the current snapshot to an MDI engine to evaluate the energy, + virial, and peratom forces. As the engine LAMMPS is a surrogate for + a quantum code. + +* As a driver, LAMMPS loops over a series of data files and passes the + configuration to an MDI engine to evaluate the energy, virial, and + peratom forces. As the engine LAMMPS is a surrogate for a quantum + code. * A Python script driver invokes a sequence of unrelated LAMMPS calculations. Calculations can be single-point energy/force @@ -97,20 +108,22 @@ Three example use cases are provided: Note that in any of these example where LAMMPS is used as an engine, an actual QM code (which supports MDI) could be used in its place, -without modifying other code or scripts, except to specify the name of -the QM code. +without modifying the input scripts or launch commands, except to +specify the name of the QM code. -The examples/mdi/README file explains how to launch both driver and +The examples/mdi/Run.sh file illustrates how to launch both driver and engine codes so that they communicate using the MDI library via either -MPI or sockets. +MPI or sockets. Or using the engine as a stand-alone code or plugin +library. ------------- -Currently there are two quantum DFT codes which have direct MDI -support, `Quantum ESPRESSO (QE) `_ -and `INQ `_. There are also -several QM codes which have indirect support through QCEngine or i-PI. -The former means they require a wrapper program (QCEngine) with MDI +Currently there are at least two quantum DFT codes which have direct +MDI support, `Quantum ESPRESSO (QE) +`_ and `INQ +`_. There are also several QM +codes which have indirect support through QCEngine or i-PI. The +former means they require a wrapper program (QCEngine) with MDI support which writes/read files to pass data to the quantum code itself. The list of QCEngine-supported and i-PI-supported quantum codes is on the `MDI webpage diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 5c66ac2639..8ecb6ed488 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *virial* or *add* or *every* +* keyword = *virial* or *add* or *every* or *connect* .. parsed-literal:: @@ -25,6 +25,9 @@ Syntax no = do not add returned values to LAMMPS quantities *every* args = Nevery Nevery = request values from server code once every Nevery steps + *connect* args = *yes* or *no* + yes = perform a one-time connection to the MDI engine code + no = do not perform the connection operation Examples """""""" @@ -66,7 +69,7 @@ information about how LAMMPS can operate as either an MDI driver or engine. The examples/mdi directory contains input scripts using this fix in -the various use cases listed above. In each case, two instances of +the various use cases dicussed below. In each case, two instances of LAMMPS are used, once as an MDI driver, once as an MDI engine (surrogate for a QM code). The examples/mdi/README file explains how to launch two codes so that they communicate via the MDI library using @@ -104,9 +107,21 @@ during a dynamics run with the current LAMMPS simulation box and configuration of atoms. The QM code will be called once every *Nevery* timesteps. +The *connect* keyword determines whether this fix performs a one-time +connection to the QM code. The default is *yes*. The only time a +*no* is needed is if this command is used multiple times in an input +script. E.g. if it used inside a loop which also uses the :doc:`clear +` command to destroy the system (including any defined fixes). +See the examples/mdi/in.series.driver script as an example of this, +where LAMMPS is using the QM code to compute energy and forces for a +series of system configurations. In this use case *connect no* +is used along with the :doc:`mdi connect and exit ` command +to one-time initiate/terminate the connection outside the loop. + ---------- -3 example use cases: +The following 3 example use cases are illustrated in the examples/mdi +directory. See its README file for more details. (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy minimization with QM forces, or a multi-replica NEB calculation, use @@ -243,4 +258,4 @@ Default """"""" The default for the optional keywords are virial = no, add = yes, -every = 1. +every = 1, connect = yes. diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 73e245697e..0d647bbd4e 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -8,9 +8,9 @@ Syntax .. parsed-literal:: - mdi mode args + mdi option args -* mode = *engine* or *plugin* +* option = *engine* or *plugin* or *connect* or *exit* .. parsed-literal:: @@ -22,7 +22,8 @@ Syntax *infile* value = filename the engine will read at start-up *extra* value = aditional command-line args to pass to engine library when loaded *command* value = a LAMMPS input script command to execute - + *connect* args = none + *exit* args = none Examples """""""" @@ -33,23 +34,15 @@ Examples mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & command "run 5" + mdi connect + mdi exit Description """"""""""" -This command implements two high-level operations within LAMMPS to use -the `MDI Library -` for -coupling to other codes in a client/server protocol. - -The *engine* mode enables LAMMPS to act as an MDI engine (server), -responding to requests from an MDI driver (client) code. - -The *plugin* mode enables LAMMPS to act as an MDI driver (client), and -load the MDI engine (server) code as a library plugin. In this case -the MDI engine is a library plugin. It can also be a stand-alone -code, launched separately from LAMMPS, in which case the mdi plugin -command is not used. +This command implements operations within LAMMPS to use the `MDI +Library ` +for coupling to other codes in a client/server protocol. See the Howto MDI doc page for a discussion of all the different ways 2 or more codes can interact via MDI. @@ -61,6 +54,22 @@ stand-alone code or as a plugin. The README file in that directory shows how to launch and couple codes for all the 4 usage modes, and so they communicate via the MDI library using either MPI or sockets. +The scripts in that directory illustrate the use of all the options +for this command. + +The *engine* option enables LAMMPS to act as an MDI engine (server), +responding to requests from an MDI driver (client) code. + +The *plugin* option enables LAMMPS to act as an MDI driver (client), +and load the MDI engine (server) code as a library plugin. In this +case the MDI engine is a library plugin. An MDI engine can also be a +stand-alone code, launched separately from LAMMPS, in which case the +mdi plugin command is not used. + +The *connect* and *exit* options are only used when LAMMPS is acting +as an MDI driver. As explained below, these options are normally not +needed, except for a specific kind of use case. + ---------- The *mdi engine* command is used to make LAMMPS operate as an MDI @@ -121,7 +130,7 @@ commands, which are described further below. * - TOLERANCE - Send 4 tolerance parameters for next MD minimization via OPTG command * - >TYPES or ` command. If it is only used once in an input script +then it can initiate and terminate the connection. But if it is being +issuedd multiple times, e.g. in a loop that issues a :doc:`clear +` command, then it cannot initiate/terminate the connection +multiple times. Instead, the *mdi connect* and *mdi exit* commands +should be used outside the loop to intiate/terminate the connection. + +See the examples/mdi/in.series.driver script for an example of how +this is done. The LOOP in that script is reading a series of data +file configurations and passing them to an MDI engine (e.g. quantum +code) for enery and force evaluation. A *clear* command inside the +loop wipes out the current system so a new one can be defined. This +operation also destroys all fixes. So the :doc:`fix mdi/qm +` command is issued once per loop iteration. Note that it +includes a "connect no" option which disables the initiate/terminate +logic within that fix. + Restrictions """""""""""" From f4342ea7e40feaa7196ab8bbd01d54a3b7fd7dcc Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 21 Jun 2022 15:03:22 -0600 Subject: [PATCH 12/22] use new version of MDI lib and include Python support --- lib/mdi/Install.py | 2 +- lib/mdi/Makefile.gcc | 2 +- lib/mdi/Makefile.icc | 2 +- lib/mdi/Makefile.mpi | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index a439da34d2..48d4952f9b 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -34,7 +34,7 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi # settings -version = "1.3.2" +version = "1.4.1" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc index ef8a96f5ad..a67209202b 100644 --- a/lib/mdi/Makefile.gcc +++ b/lib/mdi/Makefile.gcc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=gcc ../MDI_Library; make + cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=gcc ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc index d70ff28f97..eac6ba087f 100644 --- a/lib/mdi/Makefile.icc +++ b/lib/mdi/Makefile.icc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make + cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi index cff60f5e0b..0a40520c95 100644 --- a/lib/mdi/Makefile.mpi +++ b/lib/mdi/Makefile.mpi @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make + cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ From 7a5410a085499a48bc082d526d823b0beb0a9dc5 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 24 Jun 2022 15:09:15 -0600 Subject: [PATCH 13/22] support for >ELEMENTS MDI command --- examples/mdi/Run.sh | 10 ++-- src/MDI/fix_mdi_qm.cpp | 51 +++++++++++++++++-- src/MDI/fix_mdi_qm.h | 2 + src/MDI/mdi_engine.cpp | 110 ++++++++++++++++++++++++++++++++++------- src/MDI/mdi_engine.h | 3 ++ 5 files changed, 149 insertions(+), 27 deletions(-) diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 3817841103..3b70a8bf79 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -3,7 +3,7 @@ # ------------------------------------------------- # ------------------------------------------------- -# Example 1 +# Example 1 = run ab initio MD (AIMD) # --- @@ -56,7 +56,7 @@ mv log.aimd.engine.plugin log.aimd.engine.plugin.3 # ------------------------------------------------- # ------------------------------------------------- -# Example 2 +# Example 2 = run LAMMPS, compute QM forces on snapshots from a long run # --- @@ -116,7 +116,7 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 # ------------------------------------------------- # ------------------------------------------------- -# Example 3 +# Example 3 = run LAMMPS, compute QM forces on series of independent systems # --- @@ -176,7 +176,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.3 # ------------------------------------------------- # ------------------------------------------------- -# Example 4 +# Example 4 = Python driver runs a sequence of unrelated LAMMPS calculations # --- @@ -221,7 +221,7 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name # ------------------------------------------------- # ------------------------------------------------- -# Example 5 +# Example 5 = run AIMD with Python driver code and 2 LAMMPS instances as engines # --- diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 38b7270651..1c725a0871 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -25,6 +25,8 @@ using namespace FixConst; enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports +#define MAXELEMENT 103 // used elsewhere in MDI package + /* ---------------------------------------------------------------------- */ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) @@ -49,6 +51,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) addflag = 1; every = 1; connectflag = 1; + elements = nullptr; int iarg = 3; while (iarg < narg) { @@ -75,6 +78,17 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0; else error->all(FLERR,"Illegal fix mdi/qm command"); iarg += 2; + } else if (strcmp(arg[iarg],"elements") == 0) { + int ntypes = atom->ntypes; + if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); + delete [] elements; + elements = new int[ntypes+1]; + for (int i = 1; i <= ntypes; i++) { + elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp); + if (elements[i] < 1 || elements[i] > MAXELEMENT) + error->all(FLERR,"Illegal fix mdi/qm command"); + } + iarg += ntypes+1; } else error->all(FLERR,"Illegal fix mdi/qm command"); } @@ -154,6 +168,8 @@ FixMDIQM::~FixMDIQM() // clean up + delete[] elements; + memory->destroy(fqm); memory->destroy(ibuf1); @@ -220,7 +236,7 @@ void FixMDIQM::init() } } - // send natoms, atom types, and simulation box to engine + // send natoms, atom types or elements, and simulation box to engine // this will trigger setup of a new system // subsequent calls in post_force() will be for same system until new init() @@ -232,7 +248,8 @@ void FixMDIQM::init() ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - send_types(); + if (elements) send_elements(); + else send_types(); send_box(); } @@ -420,7 +437,7 @@ void FixMDIQM::reallocate() } /* ---------------------------------------------------------------------- - send numeric atom types to MDI engine + send LAMMPS atom types to MDI engine ------------------------------------------------------------------------- */ void FixMDIQM::send_types() @@ -448,6 +465,34 @@ void FixMDIQM::send_types() if (ierr) error->all(FLERR, "MDI: >TYPES data"); } +/* ---------------------------------------------------------------------- + send elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQM::send_elements() +{ + int n = static_cast (atom->natoms); + memset(ibuf1, 0, n * sizeof(int)); + + // use local atomID to index into ordered ibuf1 + + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + + int index; + for (int i = 0; i < nlocal; i++) { + index = static_cast(tag[i]) - 1; + ibuf1[index] = elements[type[i]]; + } + + MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); + + int ierr = MDI_Send_command(">ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); + ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMETNS data"); +} /* ---------------------------------------------------------------------- send simulation box size and shape to MDI engine diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 1db6a0cce2..11180925b1 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -44,6 +44,7 @@ class FixMDIQM : public Fix { int plugin; int maxlocal; int sumflag; + int *elements; double qm_energy; int lmpunits; @@ -70,6 +71,7 @@ class FixMDIQM : public Fix { void reallocate(); void send_types(); + void send_elements(); void send_box(); void unit_conversions(); }; diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 3683e3f3c5..79bfbe097e 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -54,6 +54,8 @@ enum { DEFAULT, MD, OPT }; // top-level MDI engine modes enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE }; +#define MAXELEMENT 103 // used elsewhere in MDI package + /* ---------------------------------------------------------------------- trigger LAMMPS to start acting as an MDI engine either in standalone mode or plugin mode @@ -63,17 +65,47 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE }; when EXIT command is received, mdi engine command exits ---------------------------------------------------------------------- */ -MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp) +MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) { - if (narg) error->all(FLERR, "Illegal mdi engine command"); - // check requirements for LAMMPS to work with MDI as an engine - if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "MDI engine requires atom IDs"); if (atom->natoms && atom->tag_consecutive() == 0) error->all(FLERR, "MDI engine requires consecutive atom IDs"); + // optional args + + elements = nullptr; + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg],"elements") == 0) { + int ntypes = atom->ntypes; + delete [] elements; + elements = new int[ntypes+1]; + if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command"); + for (int i = 1; i <= ntypes; i++) { + elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp); + if (elements[i] < 0 || elements[i] > MAXELEMENT) + error->all(FLERR,"Illegal mdi engine command"); + } + iarg += ntypes+1; + } else error->all(FLERR,"Illegal mdi engine command"); + } + + // error check an MDI element does not map to multiple atom types + + if (elements) { + int ntypes = atom->ntypes; + for (int i = 1; i < ntypes; i++) + for (int j = i+1; j <= ntypes; j++) { + if (elements[i] == 0 || elements[j] == 0) continue; + if (elements[i] == elements[j]) + error->all(FLERR,"MDI engine element cannot map to multiple types"); + } + } + // confirm LAMMPS is being run as an engine int role; @@ -194,6 +226,8 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp) // clean up + delete[] elements; + delete[] mdicmd; delete[] node_engine; delete[] node_driver; @@ -299,6 +333,11 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command, ">COORDS") == 0) { receive_coords(); + } else if (strcmp(command, ">ELEMENTS") == 0) { + if (!elements) + error->all(FLERR,"MDI engine command did not define element list"); + receive_elements(); + } else if (strcmp(command, ">FORCES") == 0) { receive_double3(FORCE); @@ -323,7 +362,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) else receive_double3(VELOCITY); - // ----------------------------------------------- + // ----------------------------------------------- } else if (strcmp(command, "<@") == 0) { ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm); @@ -372,9 +411,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command, "all(FLERR, "MDI: MDI engine is already performing a simulation"); @@ -419,14 +458,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) strncpy(node_driver, command, MDI_COMMAND_LENGTH); node_match = false; - // exit command + // exit command } else if (strcmp(command, "EXIT") == 0) { exit_command = true; - // ------------------------------------------------------- - // custom LAMMPS commands - // ------------------------------------------------------- + // ------------------------------------------------------- + // custom LAMMPS commands + // ------------------------------------------------------- } else if (strcmp(command, "NBYTES") == 0) { nbytes_command(); @@ -439,9 +478,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command, "all(FLERR, "MDI: Unknown command {} received from driver", command); @@ -479,6 +518,7 @@ void MDIEngine::mdi_commands() MDI_Register_command("@DEFAULT", ">CELL_DISPL"); MDI_Register_command("@DEFAULT", ">CHARGES"); MDI_Register_command("@DEFAULT", ">COORDS"); + MDI_Register_command("@DEFAULT", ">ELEMENTS"); MDI_Register_command("@DEFAULT", ">NATOMS"); MDI_Register_command("@DEFAULT", ">NSTEPS"); MDI_Register_command("@DEFAULT", ">TOLERANCE"); @@ -914,7 +954,7 @@ void MDIEngine::evaluate() /* ---------------------------------------------------------------------- create a new system - >CELL, >NATOMS, >TYPES, >COORDS commands are required + >CELL, >NATOMS, >TYPES or >ELEMENTS, >COORDS commands are required >CELL_DISPL, >CHARGES, >VELOCITIES commands are optional ---------------------------------------------------------------------- */ @@ -924,8 +964,8 @@ void MDIEngine::create_system() if (flag_cell == 0 || flag_natoms == 0 || flag_types == 0 || flag_coords == 0) error->all(FLERR, - "MDI create_system requires >CELL, >NATOMS, >TYPES, >COORDS " - "MDI commands"); + "MDI create_system requires >CELL, >NATOMS, " + ">TYPES or >ELEMENTS, >COORDS MDI commands"); // remove all existing atoms via delete_atoms command @@ -1160,6 +1200,38 @@ void MDIEngine::receive_coords() for (int i = 0; i < n; i++) sys_coords[i] *= mdi2lmp_length; } +/* ---------------------------------------------------------------------- + >ELEMENTS command + receive elements for each atom = atomic numbers + convert to LAMMPS atom types and store in sys_types +---------------------------------------------------------------------- */ + +void MDIEngine::receive_elements() +{ + actionflag = 0; + flag_types = 1; + int ierr = MDI_Recv(sys_types, sys_natoms, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); + MPI_Bcast(sys_types, sys_natoms, MPI_INT, 0, world); + + // convert from element atomic numbers to LAMMPS atom types + // use maping provided by mdi engine command + + int ntypes = atom->ntypes; + int itype; + + for (int i = 0; i < sys_natoms; i++) { + for (itype = 1; itype <= ntypes; itype++) { + if (sys_types[i] == elements[itype]) { + sys_types[i] = itype; + break; + } + } + if (itype > ntypes) + error->all(FLERR,"MDI element not found in element list"); + } +} + /* ---------------------------------------------------------------------- >NATOMS command natoms cannot exceed 32-bit int for use with MDI diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h index ea840fba02..242755e3b7 100644 --- a/src/MDI/mdi_engine.h +++ b/src/MDI/mdi_engine.h @@ -70,6 +70,8 @@ class MDIEngine : protected Pointers { int actionflag; // 1 if MD or OPTG just completed, else 0 + int *elements; + // buffers for MDI comm int maxatom; @@ -106,6 +108,7 @@ class MDIEngine : protected Pointers { void receive_cell_displ(); void receive_charges(); void receive_coords(); + void receive_elements(); void receive_natoms(); void receive_nsteps(); void receive_tolerance(); From 1c709eb1ef9118eb3b3601fdd8013ccdce7bbeab Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 24 Jun 2022 15:31:09 -0600 Subject: [PATCH 14/22] udpate doc pages for ELEMENTS command --- doc/src/fix_mdi_qm.rst | 19 +++++++++++++++++-- doc/src/mdi.rst | 41 ++++++++++++++++++++++++++++++++--------- 2 files changed, 49 insertions(+), 11 deletions(-) diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 8ecb6ed488..a00f6e2edc 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *virial* or *add* or *every* or *connect* +* keyword = *virial* or *add* or *every* or *connect* or *elements* .. parsed-literal:: @@ -28,6 +28,8 @@ Syntax *connect* args = *yes* or *no* yes = perform a one-time connection to the MDI engine code no = do not perform the connection operation + *elements* args = N_1 N_2 ... N_ntypes + N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types Examples """""""" @@ -36,7 +38,7 @@ Examples fix 1 all mdi/qm fix 1 all mdi/qm virial yes - fix 1 all mdi/qm add no every 100 + fix 1 all mdi/qm add no every 100 elements 13 29 Description """"""""""" @@ -118,6 +120,19 @@ series of system configurations. In this use case *connect no* is used along with the :doc:`mdi connect and exit ` command to one-time initiate/terminate the connection outside the loop. +The *elements* keyword allows specification of what element each +LAMMPS atom type corresponds to. This is specified by the atomic +number of the element, e.g. 13 for Al. An atomic number must be +specified for each of the ntypes LAMMPS atom types. Ntypes is +typically specified via the create_box command or in the data file +read by the read_data command. If this keyword is not specified, then +this fix will send the LAMMPS atom type for each atom to the MDI +engine. If both the LAMMPS driver and the MDI engine are initialized +so that atom type values are consistent in both codes, then the +*elements* keyword is not needed. Otherwise the keyword can be used +to insure the two codes are consistent in their definition of atomic +species. + ---------- The following 3 example use cases are illustrated in the examples/mdi diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 0d647bbd4e..2591b3ea16 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -14,14 +14,18 @@ Syntax .. parsed-literal:: - *engine* args = none - *plugin* args = name keyword value keyword value + *engine* args = zero or more keyword arg pairs + keywords = *elements* + *elements* args = N_1 N_2 ... N_ntypes + N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types + *plugin* args = name keyword value keyword value ... name = name of plugin library, e.g. lammps means a liblammps.so library will be loaded + keyword/value pairs in any order, some are required, some are optional keywords = *mdi* or *infile* or *extra* or *command* - *mdi* value = args passed to MDI for driver to operate with plugins - *infile* value = filename the engine will read at start-up + *mdi* value = args passed to MDI for driver to operate with plugins (required) + *infile* value = filename the engine will read at start-up (optional) *extra* value = aditional command-line args to pass to engine library when loaded - *command* value = a LAMMPS input script command to execute + *command* value = a LAMMPS input script command to execute (required) *connect* args = none *exit* args = none @@ -31,6 +35,7 @@ Examples .. code-block:: LAMMPS mdi engine + mdi engine elements 13 29 mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & command "run 5" @@ -109,6 +114,8 @@ commands, which are described further below. - Send/request charge on each atom (N values) * - >COORDS or ELEMENTS + - Send elements (atomic numbers) for each atom (N values) * - FORCES or TOLERANCE - Send 4 tolerance parameters for next MD minimization via OPTG command * - >TYPES or VELOCITIES or COORDS command), then LAMMPS will do a more expensive operation to migrate atoms to new processors as needed and - re-neighbor. If the >NATOMS or >TYPES commands have been sent - (since the previous >COORDS command), then LAMMPS assumes the - system is new and re-initializes an entirely new simulation. + re-neighbor. If the >NATOMS or >TYPES or >ELEMENTS commands have + been sent (since the previous >COORDS command), then LAMMPS assumes + the system is new and re-initializes an entirely new simulation. + +.. note:: + + The >TYPES or >ELEMENTS commands are how the MDI driver tells the + LAMMPS engine which LAMMPS atom type to assign to each atom. If + both the MDI driver and the LAMMPS engine are initialized so that + atom type values are consistent in both codes, then the >TYPES + command can be used. If not, the optional *elements* keyword can + be used to specify what element each LAMMPS atom type corresponds + to. This is specified by the atomic number of the element, e.g. 13 + for Al. An atomic number must be specified for each of the ntypes + LAMMPS atom types. Ntypes is typically specified via the + create_box command or in the data file read by the read_data + command. In this has been done, the MDI driver can send an + >ELEMENTS command to the LAMMPS driver with the atomic number of + each atom. The MD and OPTG commands perform an entire MD simulation or energy minimization (to convergence) with no communication from the driver From ae1a33aa5afd455b798179e5ab3c3044518acc36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 28 Jun 2022 13:36:49 -0400 Subject: [PATCH 15/22] update unit test --- unittest/cplusplus/test_lammps_class.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp index d25bf43656..64ce1eefb1 100644 --- a/unittest/cplusplus/test_lammps_class.cpp +++ b/unittest/cplusplus/test_lammps_class.cpp @@ -83,8 +83,8 @@ TEST_F(LAMMPS_plain, InitMembers) EXPECT_STREQ(lmp->exename, "LAMMPS_test"); EXPECT_EQ(lmp->num_package, 0); - EXPECT_EQ(lmp->clientserver, 0); + EXPECT_EQ(lmp->mdicomm, nullptr); EXPECT_EQ(lmp->kokkos, nullptr); EXPECT_EQ(lmp->atomKK, nullptr); EXPECT_EQ(lmp->memoryKK, nullptr); @@ -218,8 +218,8 @@ TEST_F(LAMMPS_omp, InitMembers) EXPECT_STREQ(lmp->exename, "LAMMPS_test"); EXPECT_EQ(lmp->num_package, 1); - EXPECT_EQ(lmp->clientserver, 0); + EXPECT_EQ(lmp->mdicomm, nullptr); EXPECT_EQ(lmp->kokkos, nullptr); EXPECT_EQ(lmp->atomKK, nullptr); EXPECT_EQ(lmp->memoryKK, nullptr); @@ -302,12 +302,12 @@ TEST_F(LAMMPS_kokkos, InitMembers) EXPECT_STREQ(lmp->exename, "LAMMPS_test"); EXPECT_EQ(lmp->num_package, 0); - EXPECT_EQ(lmp->clientserver, 0); if (Info::has_accelerator_feature("KOKKOS", "api", "openmp")) EXPECT_EQ(lmp->comm->nthreads, 2); else EXPECT_EQ(lmp->comm->nthreads, 1); + EXPECT_EQ(lmp->mdicomm, nullptr); EXPECT_NE(lmp->kokkos, nullptr); EXPECT_NE(lmp->atomKK, nullptr); EXPECT_NE(lmp->memoryKK, nullptr); From 7aabbba7fffaa7215ca621b3098725c34dfc770e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 28 Jun 2022 13:37:33 -0400 Subject: [PATCH 16/22] whitespace --- doc/src/fix_mdi_qm.rst | 2 +- src/MDI/fix_mdi_qm.cpp | 22 +++++++++++----------- src/MDI/mdi_command.cpp | 4 ++-- src/MDI/mdi_engine.cpp | 4 ++-- 4 files changed, 16 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index a00f6e2edc..a6c2b6c744 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -141,7 +141,7 @@ directory. See its README file for more details. (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy minimization with QM forces, or a multi-replica NEB calculation, use *add yes* and *every 1* (the defaults). This is so that every time -LAMMPS needs energy and forces, the QM code will be invoked. +LAMMPS needs energy and forces, the QM code will be invoked. Both LAMMPS and the QM code should define the same system (simulation box, atoms and their types) in their respective input scripts. Note diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 1c725a0871..db1c59ada9 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -33,7 +33,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // check requirements for LAMMPS to work with MDI as an engine - if (atom->tag_enable == 0) + if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs"); if (atom->natoms && atom->tag_consecutive() == 0) error->all(FLERR, "MDI engine requires consecutive atom IDs"); @@ -201,7 +201,7 @@ void FixMDIQM::init() // this fix makes one-time connection to engine if (connectflag) { - + // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine // othewise are already connected to plugin engine @@ -210,24 +210,24 @@ void FixMDIQM::init() if (mdicomm == MDI_COMM_NULL) { plugin = 0; MDI_Accept_communicator(&mdicomm); - if (mdicomm == MDI_COMM_NULL) + if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine"); } else { plugin = 1; int method; MDI_Get_method(&method, mdicomm); - if (method != MDI_PLUGIN) + if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine"); } - + // connection should have been already made by "mdi connect" command // only works for stand-alone engines } else { plugin = 0; - if (lmp->mdicomm == nullptr) + if (lmp->mdicomm == nullptr) error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect"); int nbytes = sizeof(MDI_Comm); @@ -424,7 +424,7 @@ void FixMDIQM::reallocate() bigint nsize = atom->natoms * 3; if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm"); - + maxbuf = static_cast (atom->natoms); memory->destroy(ibuf1); memory->destroy(buf3); @@ -447,10 +447,10 @@ void FixMDIQM::send_types() // use local atomID to index into ordered ibuf1 - tagint *tag = atom->tag; + tagint *tag = atom->tag; int *type = atom->type; int nlocal = atom->nlocal; - + int index; for (int i = 0; i < nlocal; i++) { index = static_cast(tag[i]) - 1; @@ -476,10 +476,10 @@ void FixMDIQM::send_elements() // use local atomID to index into ordered ibuf1 - tagint *tag = atom->tag; + tagint *tag = atom->tag; int *type = atom->type; int nlocal = atom->nlocal; - + int index; for (int i = 0; i < nlocal; i++) { index = static_cast(tag[i]) - 1; diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp index 96ba839dfc..42d8b2691a 100644 --- a/src/MDI/mdi_command.cpp +++ b/src/MDI/mdi_command.cpp @@ -26,7 +26,7 @@ using namespace LAMMPS_NS; mdi command: engine or plugin or connect or exit engine is used when LAMMPS is an MDI engine, to start listening for requests plugin is used when LAMMPS is an MDI driver to load a plugin library - connect and exit are used when LAMMPS is an MDI driver to + connect and exit are used when LAMMPS is an MDI driver to (a) connect = setup comm with a stand-alone MDI engine (b) exit = terminate comm with a stand-alone MDI engine ---------------------------------------------------------------------- */ @@ -51,7 +51,7 @@ void MDICommand::command(int narg, char **arg) if (mdicomm == MDI_COMM_NULL) { MDI_Accept_communicator(&mdicomm); - if (mdicomm == MDI_COMM_NULL) + if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine"); } else error->all(FLERR, "Cannot use mdi connect with plugin engine"); diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 79bfbe097e..91774659ff 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -101,7 +101,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) for (int i = 1; i < ntypes; i++) for (int j = i+1; j <= ntypes; j++) { if (elements[i] == 0 || elements[j] == 0) continue; - if (elements[i] == elements[j]) + if (elements[i] == elements[j]) error->all(FLERR,"MDI engine element cannot map to multiple types"); } } @@ -1227,7 +1227,7 @@ void MDIEngine::receive_elements() break; } } - if (itype > ntypes) + if (itype > ntypes) error->all(FLERR,"MDI element not found in element list"); } } From 56cb2f3077a814a4035cdc7cf05175408e89e558 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 28 Jun 2022 13:44:41 -0400 Subject: [PATCH 17/22] update external library version and md5sum --- cmake/Modules/Packages/MDI.cmake | 4 ++-- lib/mdi/Install.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 88859f0285..90188f91a8 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.3.2.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "836f5da400d8cff0f0e4435640f9454f" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 48d4952f9b..940a49555c 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -39,7 +39,7 @@ url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. checksums = { \ - '1.3.2' : '836f5da400d8cff0f0e4435640f9454f', \ + '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \ } # print error message or help From 03962ba0f4c73f88bbbb05279eeab7940c162be9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 28 Jun 2022 13:55:48 -0400 Subject: [PATCH 18/22] fix spelling in MDI docs --- doc/src/Howto_mdi.rst | 2 +- doc/src/Packages_details.rst | 2 +- doc/src/fix_mdi_qm.rst | 14 +++++++------- doc/src/mdi.rst | 8 ++++---- doc/utils/sphinx-config/false_positives.txt | 6 ++++++ 5 files changed, 19 insertions(+), 13 deletions(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index 578f98e61e..14bef1a546 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -72,7 +72,7 @@ either a stand-alone code or a plugin library. As explained on the `fix mdi/qm ` command doc page, it can be used to perform *ab initio* MD simulations or energy minimizations, -or to evalute the quantum energy and forces for a series of +or to evaluate the quantum energy and forces for a series of independent systems. The examples/mdi directory has example input scripts for all of these use cases. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 65bab0e5a2..59922bd939 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1479,7 +1479,7 @@ the :doc:`Build extras ` page. * lib/mdi/README * :doc:`Howto MDI ` * :doc:`mdi ` -* :doc:`fix mdi/aimd ` +* :doc:`fix mdi/qm ` * examples/PACKAGES/mdi ---------- diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index a6c2b6c744..ca47db5e7a 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -57,9 +57,9 @@ explained below. These are example use cases for this fix, discussed further below: -* perform an ab intitio MD (AIMD) simulation with quantum forces -* perform an energy minimziation with quantum forces -* perform a nudged elatic band (NEB) calculation with quantum forces +* perform an ab initio MD (AIMD) simulation with quantum forces +* perform an energy minimization with quantum forces +* perform a nudged elastic band (NEB) calculation with quantum forces * perform a QM calculation for a series of independent systems which LAMMPS reads or generates The code coupling performed by this command is done via the `MDI @@ -71,7 +71,7 @@ information about how LAMMPS can operate as either an MDI driver or engine. The examples/mdi directory contains input scripts using this fix in -the various use cases dicussed below. In each case, two instances of +the various use cases discussed below. In each case, two instances of LAMMPS are used, once as an MDI driver, once as an MDI engine (surrogate for a QM code). The examples/mdi/README file explains how to launch two codes so that they communicate via the MDI library using @@ -157,7 +157,7 @@ atom coordinates. The engine code computes quantum forces on each atom and the total energy of the system and returns them to LAMMPS. Note that if the AIMD simulation is an NPT or NPH model, or the energy -minimization includesf :doc:`fix box relax ` to +minimization includes :doc:`fix box relax ` to equilibrate the box size/shape, then LAMMPS computes a pressure. This means the *virial* keyword should be set to *yes* so that the QM contribution to the pressure can be included. @@ -172,7 +172,7 @@ atom coordinates and QM forces to a file. Likewise the QM energy and virial could be output with the :doc:`thermo_style custom ` command. -(3) To do a QM evaulation of energy and forces for a series of *N* +(3) To do a QM evaluation of energy and forces for a series of *N* independent systems (simulation box and atoms), use *add no* and *every 1*. Write a LAMMPS input script which loops over the *N* systems. See the :doc:`Howto multiple ` doc page for @@ -180,7 +180,7 @@ details on looping and removing old systems. The series of systems could be initialized by reading them from data files with :doc:`read_data ` commands. Or, for example, by using the :doc:`lattice ` , :doc:`create_atoms `, -:doc:`delete_atoms `, and/or :doc:`displace_atoms +:doc:`delete_atoms `, and/or :doc:`displace_atoms random ` commands to generate a series of different systems. At the end of the loop perform :doc:`run 0 ` and :doc:`write_dump ` commands to invoke the QM code and diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 2591b3ea16..b5ee0098bd 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -326,15 +326,15 @@ able to initiate and terminate the connection to the engine code. The only current MDI driver command in LAMMPS is the :doc:`fix mdi/qm ` command. If it is only used once in an input script then it can initiate and terminate the connection. But if it is being -issuedd multiple times, e.g. in a loop that issues a :doc:`clear -` command, then it cannot initiate/terminate the connection +issued multiple times, e.g. in a loop that issues a :doc:`clear +` command, then it cannot initiate or terminate the connection multiple times. Instead, the *mdi connect* and *mdi exit* commands -should be used outside the loop to intiate/terminate the connection. +should be used outside the loop to initiate or terminate the connection. See the examples/mdi/in.series.driver script for an example of how this is done. The LOOP in that script is reading a series of data file configurations and passing them to an MDI engine (e.g. quantum -code) for enery and force evaluation. A *clear* command inside the +code) for energy and force evaluation. A *clear* command inside the loop wipes out the current system so a new one can be defined. This operation also destroys all fixes. So the :doc:`fix mdi/qm ` command is issued once per loop iteration. Note that it diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index abc6b47ccd..77a1da6643 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3679,13 +3679,19 @@ vx Vx vxcm vxmu +vxx +vxy +vxz vy Vy vycm +vyy +vyz vz Vz vzcm vzi +vzz Waals Wadley wallstyle From 373c719f4f7821d5a7a5da3fb092a97794dbd9f8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 28 Jun 2022 15:22:54 -0400 Subject: [PATCH 19/22] make compilation settings consistent with CMake --- lib/mdi/Install.py | 6 +++--- lib/mdi/Makefile.g++ | 2 +- lib/mdi/Makefile.gcc | 2 +- lib/mdi/Makefile.icc | 2 +- lib/mdi/Makefile.mpi | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 940a49555c..5452853b82 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -177,7 +177,7 @@ try: except: n_cpus = 1 -print("Building lib%s.so ..." % lib) +print("Building lib%s.a ..." % lib) cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT) print(txt.decode('UTF-8')) @@ -201,10 +201,10 @@ makefile_lammps.write(str(rpath_option) + "\n") makefile_lammps.close() -shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.so*" % lib) ) +shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.a" % lib) ) if len(shared_files) > 0: print("Build was successful") else: - error("Build of lib/%s/lib%s.so was NOT successful" % (lib,lib)) + error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if has_extramake and not os.path.exists("Makefile.lammps"): print("lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/mdi/Makefile.g++ b/lib/mdi/Makefile.g++ index 15cc9c3a3b..41300f9992 100644 --- a/lib/mdi/Makefile.g++ +++ b/lib/mdi/Makefile.g++ @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make + cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc index a67209202b..023c0e20df 100644 --- a/lib/mdi/Makefile.gcc +++ b/lib/mdi/Makefile.gcc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=gcc ../MDI_Library; make + cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc index eac6ba087f..8c5049561b 100644 --- a/lib/mdi/Makefile.icc +++ b/lib/mdi/Makefile.icc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make + cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi index 0a40520c95..ce40bc9d4d 100644 --- a/lib/mdi/Makefile.mpi +++ b/lib/mdi/Makefile.mpi @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=SHARED -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make + cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ From aebf53679e6b28d6cbcee61a2f97094da8d5466b Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 30 Jun 2022 11:17:13 -0600 Subject: [PATCH 20/22] add Python/MDI info the examples/mdi/README --- examples/mdi/README | 27 +++++++++++++++++++++++---- 1 file changed, 23 insertions(+), 4 deletions(-) diff --git a/examples/mdi/README b/examples/mdi/README index 4976e33f00..6ce83afe94 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -30,9 +30,29 @@ cd src make yes-mdi make mode=shlib mpi -To use the serial_driver.py example you will need Python 3 with Numpy -and mpi4py available in your Python. Make sure LAMMPS and Python are -using same the same version of MPI. +------------------------------------------------- + +Examples 4 and 5 that use Python scripts as MDI drivers. For this you +will need Python 3 with Numpy and mpi4py installed. Make sure LAMMPS +and Python/mpi4py are using same the same version of MPI. + +You will also need MDI installed in your Python. You cannot use the +LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a +static library, not shared, which Python requires. + +You can install MDI in your Python via conda: + +% conda install -c conda-forge pymdi=1.4.1 + +or via pip: + +% pip install pymdi==1.4.1 + +It is likely fine to leave off the version number, to get the latest +MDI version. But to be safe, 1.4.1 is the version LAMMPS is currently +using. + +------------------------------------------------- 5 example use-cases are explained below. @@ -40,7 +60,6 @@ In the first 3 examples, results running with MDI should be identical to running without MDI (alone log files). Example #4 has no non-MDI run. Example #5 results should match the non-MDI run of example #1. -------------------------------------------------- ------------------------------------------------- * Example #1 = run ab initio MD (AIMD) From d1d51636a7cf9439606be730f265e7c9b6f22b04 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 30 Jun 2022 11:19:38 -0600 Subject: [PATCH 21/22] fix typo --- examples/mdi/README | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/mdi/README b/examples/mdi/README index 6ce83afe94..0b74fb9c48 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -32,9 +32,9 @@ make mode=shlib mpi ------------------------------------------------- -Examples 4 and 5 that use Python scripts as MDI drivers. For this you -will need Python 3 with Numpy and mpi4py installed. Make sure LAMMPS -and Python/mpi4py are using same the same version of MPI. +Examples 4 and 5 use Python scripts as MDI drivers. For this you will +need Python 3 with Numpy and mpi4py installed. Make sure LAMMPS and +Python/mpi4py are using same the same version of MPI. You will also need MDI installed in your Python. You cannot use the LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a From e34e9aca48336071ae01ffe8a891baf79339b6a8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 30 Jun 2022 15:45:52 -0400 Subject: [PATCH 22/22] improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib --- cmake/Modules/Packages/MDI.cmake | 3 ++- examples/mdi/README | 9 +++++---- lib/mdi/Makefile.g++ | 18 ------------------ lib/mdi/Makefile.gcc | 2 +- lib/mdi/Makefile.icc | 2 +- lib/mdi/Makefile.lammps.empty | 8 +++++--- lib/mdi/Makefile.mpi | 2 +- 7 files changed, 15 insertions(+), 29 deletions(-) delete mode 100644 lib/mdi/Makefile.g++ diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 90188f91a8..1a14d5273a 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -44,7 +44,7 @@ if(DOWNLOAD_MDI) ExternalProject_Add(mdi_build URL ${MDI_URL} URL_MD5 ${MDI_MD5} - CMAKE_ARGS ${CMAKE_REQUEST_PIC} + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} @@ -54,6 +54,7 @@ if(DOWNLOAD_MDI) -Dlanguage=C -Dlibtype=STATIC -Dmpi=${MDI_USE_MPI} + -Dplugins=ON -Dpython_plugins=${MDI_USE_PYTHON_PLUGINS} UPDATE_COMMAND "" INSTALL_COMMAND "" diff --git a/examples/mdi/README b/examples/mdi/README index 0b74fb9c48..c6267a7abb 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -2,10 +2,11 @@ These are examples that work the MDI package in LAMMPS which uses the MolSSI MDI library for coupling codes together and communicating between them with MDI messages. -In MDI lingo, one code is the driver and another code is the engine. -The 2 codes can be written in any language; C++ (LAMMPS) and Python -are illustrated here. The 2 codes can each be stand-alone codes, in -which case they can be run on different numbers of processors. The 2 +Within the MDI context, one code is the driver and another code is +the engine. The 2 codes can be written in any language; C++ (LAMMPS) +and Python are illustrated here. The 2 codes can each be stand-alone +codes, in which case they can be run on different numbers of processors. +The 2 codes can communicate either via TCP (sockets) or via MPI. For the TCP case, the driver and engine need to be launched separately, e.g. in 2 windows on your desktop machine. For the MPI case, a single diff --git a/lib/mdi/Makefile.g++ b/lib/mdi/Makefile.g++ deleted file mode 100644 index 41300f9992..0000000000 --- a/lib/mdi/Makefile.g++ +++ /dev/null @@ -1,18 +0,0 @@ -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.empty - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - mkdir -p build - cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ CLEAN ------ - -clean: - -rm *.o *.h $(LIB) - -rm -r build diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc index 023c0e20df..3653f77a2f 100644 --- a/lib/mdi/Makefile.gcc +++ b/lib/mdi/Makefile.gcc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=gcc ../MDI_Library; make + cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=gcc ../MDI_Library && make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc index 8c5049561b..615ebf9070 100644 --- a/lib/mdi/Makefile.icc +++ b/lib/mdi/Makefile.icc @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc ../MDI_Library; make + cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=icc ../MDI_Library && make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------ diff --git a/lib/mdi/Makefile.lammps.empty b/lib/mdi/Makefile.lammps.empty index 3aabe162d2..01c8fe0b70 100644 --- a/lib/mdi/Makefile.lammps.empty +++ b/lib/mdi/Makefile.lammps.empty @@ -1,5 +1,7 @@ # Settings that the LAMMPS build will import when this package library is used -mdi_SYSINC = -mdi_SYSLIB = -mdi_SYSPATH = \ No newline at end of file +mdi_python_SYSLIB = $(shell which python3-config > /dev/null 2>&1 && python3-config --ldflags --embed > /dev/null 2>&1 && python3-config --ldflags --embed || (which python3-config > /dev/null 2>&1 && python3-config --ldflags || :) ) + +mdi_SYSINC = +mdi_SYSLIB = $(mdi_python_SYSLIB) +mdi_SYSPATH = diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi index ce40bc9d4d..4274f3e0e8 100644 --- a/lib/mdi/Makefile.mpi +++ b/lib/mdi/Makefile.mpi @@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty lib: $(OBJ) mkdir -p build - cd build; cmake -Dlibtype=STATIC -Dlanguage=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make + cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=mpicc ../MDI_Library && make @cp $(EXTRAMAKE) Makefile.lammps # ------ CLEAN ------