diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 460c7d9a63..a960cd8c7d 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* or *elements* +* keyword = *virial* or *add* or *every* or *connect* or *elements* or *mc* .. parsed-literal:: @@ -29,7 +29,9 @@ Syntax 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 + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types + *mc* args = mcfixID + mcfixID = ID of a Monte Carlo fix designed to work with this fix Examples """""""" @@ -38,7 +40,7 @@ Examples fix 1 all mdi/qm fix 1 all mdi/qm virial yes - fix 1 all mdi/qm add no every 100 elements 13 29 + fix 1 all mdi/qm add no every 100 elements C C H O Description """"""""""" @@ -57,12 +59,25 @@ The server code must support use of the `MDI Library `_ as explained below. +Typically, to use this fix, the input script should not define any +other classical force field components, e.g. a pair style, bond style, +etc. + These are example use cases for this fix, discussed further below: * 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 +* perform a QM calculation for a series of independent systems which LAMMPS reads or generates once +* run a classical MD simulation and calculate QM energy/forces once every N steps on the current configuration + +More generally any command which calulates per-atom forces can instead +use quantum forces be defining this fix. Examples are the Monte Carlo +commands :doc:`fix gcmc ` and :doc:`fix atom/swap +`, as well as the :doc:`compute born ` +command. The only requirement is that internally the commmand invokes +the post_force() method of fixes such as this one, which will trigger +the quantum calculation. The code coupling performed by this command is done via the `MDI Library `_. @@ -80,19 +95,23 @@ 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. +The examples/QUANTUM directory has examples for coupling LAMMPS to 3 +QM codes either via this fix or the :doc:`fix mdi/qmmm ` +command. 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. +LAMMPS to load a plugin library. The examples/mdi/README file and +examples/QUANTUM/QM-code/README files explain 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 *virial* keyword setting of yes or no determines whether LAMMPS +will request the QM code to also compute and return a symmetric virial +tensor for the system. The *add* keyword setting of *yes* or *no* determines whether the energy and forces and virial returned by the QM code will be added to @@ -109,25 +128,27 @@ 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. +*Nevery* timesteps. By default *Nevery* = 1. 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. +script and the MDI coupling is between two stand-alone codes (not +plugin mode). E.g. if it used inside a loop which also uses the +:doc:`clear ` command to destroy the system (including this +fix). 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. 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. +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`read_data ` command. If this keyword is specified, then this fix will send the MDI ">ELEMENTS" command to the engine, to ensure the two codes are @@ -136,6 +157,14 @@ not specified, then this fix will send the MDI >TYPES command to the engine. This is fine if both the LAMMPS driver and the MDI engine are initialized so that the atom type values are consistent in both codes. +The *mc* keyword enables this fix to be used with a Monte Carlo (MC) +fix to calculate before/after quantum energies as part of the MC +accept/reject criterion. The :doc:`fix gcmc ` and :doc:`fix +atom/swap ` commands can be used in this manner. +Specify the ID of the MC fix following the *mc* keyword. This allows +the two fixes to coordinate when MC events are being calculated versus +MD timesteps between the MC events. + ---------- The following 3 example use cases are illustrated in the examples/mdi @@ -265,7 +294,8 @@ 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. +supports, e.g. *lj*, but then no unit conversion to MDI units is +performed. Related commands """""""""""""""" diff --git a/doc/src/fix_mdi_qmmm.rst b/doc/src/fix_mdi_qmmm.rst index 46a20362fc..c093726ec6 100644 --- a/doc/src/fix_mdi_qmmm.rst +++ b/doc/src/fix_mdi_qmmm.rst @@ -1,6 +1,6 @@ -.. index:: fix mdi/qm +.. index:: fix mdi/qmmm -fix mdi/qm command +fix mdi/qmmm command ====================== Syntax @@ -11,7 +11,7 @@ Syntax fix ID group-ID mdi/qmmm mode keyword value(s) keyword value(s) ... * ID, group-ID are documented in :doc:`fix ` command -* mdi/qm = style name of this fix command +* mdi/qmmm = style name of this fix command * mode = *direct* or *potential* * zero or more keyword/value pairs may be appended * keyword = *virial* or *add* or *every* or *connect* or *elements* @@ -25,7 +25,7 @@ Syntax 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 + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types Examples """""""" @@ -40,14 +40,29 @@ Description """"""""""" This command enables LAMMPS to act as a client with another server -code to perform a couple QMMM (quantum-mechanics molecular-mechanics) -simulation. LAMMPS will perform classical MD (molecular-mechnanics) -for the (typically larger) MM portion of the system. A quantum -mechanics code will calculate quantum effects for the QM portion of -the system. The QM server code must support use of the `MDI Library +code to perform a coupled QMMM (quantum-mechanics/molecular-mechanics) +simulation. LAMMPS will perform classical MD (molecular-mechnanics +or MM) for the (typically larger) MM portion of the system. A quantum +mechanics code will calculate quantum energy and forces for the QM +portion of the system. The two codes work together to calculate the +energy and forces due to the cross interactions between QM and MM +atoms. The QM server code must support use of the `MDI Library `_ as explained below. +The partitioning of the system between QM and MM atoms is determined +by the specified group. Atoms in that group are QM atoms; the remaining +atoms are MM atoms. The input script should + +need to remove bonds/etc between QM atoms +currently no bonds between QM/MM atoms are allowed +need to be able to compute Coulomb only portion of the force + field in a pair style, use hybrid +must be a charged system + +explain the 2 algs: DIRECT and POTENTIAL + + 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 @@ -56,11 +71,6 @@ support for MDI. See the :doc:`Howto mdi ` page for more information about how LAMMPS can operate as either an MDI driver or engine. - - -Q: provide an example where LAMMPS is also the QM code ? - similar to fix mdi/qm ? - The examples/mdi directory contains input scripts using this fix in 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 @@ -79,6 +89,8 @@ 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. @@ -87,19 +99,20 @@ 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. +` command to destroy the system (including this fix). As +example would be a script which loop over a series of independent QMMM +simulations, e.g. each with their own data file. In this use case +*connect no* could be 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. +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`read_data ` command. If this keyword is specified, then this fix will send the MDI ">ELEMENTS" command to the engine, to insure the two codes are @@ -236,9 +249,6 @@ 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 """""""""""""""" diff --git a/examples/QUANTUM/NWChem/in.water.qmmm b/examples/QUANTUM/NWChem/in.water.qmmm index 6dcbfbc3ab..94fb36099a 100644 --- a/examples/QUANTUM/NWChem/in.water.qmmm +++ b/examples/QUANTUM/NWChem/in.water.qmmm @@ -56,4 +56,4 @@ thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & f_2 pe etotal press thermo 1 -run 2 +run 10 diff --git a/examples/QUANTUM/NWChem/in.water.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.qmmm.plugin index f489b0cce9..ba510fbcda 100644 --- a/examples/QUANTUM/NWChem/in.water.qmmm.plugin +++ b/examples/QUANTUM/NWChem/in.water.qmmm.plugin @@ -60,4 +60,4 @@ variable p equal extract_setting(world_size) mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" & - command "run 1" + command "run 10" diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 index 4bd90d4af5..a1e9ff42ea 100644 --- a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.mpi.2 @@ -11,7 +11,7 @@ * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:54:49 2023 <<< + >>> job started at Mon Feb 20 12:56:54 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -31,7 +31,7 @@ writing formatted psp filename: ./H.vpp generating random psi from scratch Warning - Gram-Schmidt being performed on psi2 - - exact norm = 8.00000 norm=8.86148 corrected norm=8.00000 (error=0.86148) + - exact norm = 8.00000 norm=8.87324 corrected norm=8.00000 (error=0.87324) ============== summary of input ================== @@ -109,22 +109,21 @@ ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:54:49 2023 <<< + >>> iteration started at Mon Feb 20 12:56:54 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.206279801672e+01 -4.150120e-01 1.996397e-03 - 20 -1.493506122443e+01 -1.422834e-01 1.506682e-03 - 30 -1.540348600009e+01 -2.354360e-02 7.931449e-05 - 40 -1.566981091704e+01 -3.162288e-02 2.353093e-04 - 50 -1.598278441045e+01 -2.666532e-02 2.366148e-04 - 60 -1.616463354121e+01 -1.223350e-02 7.334903e-05 - 70 -1.630473193885e+01 -3.266566e-04 2.297099e-06 - 80 -1.630526899088e+01 -2.459563e-06 7.181128e-09 - 90 -1.630527200045e+01 -1.255258e-08 3.774166e-10 - 100 -1.630527202340e+01 -8.822809e-10 1.152800e-11 + 10 -1.282472121153e+01 -9.484109e-01 1.779210e-02 + 20 -1.504837267799e+01 -5.497331e-02 3.093676e-04 + 30 -1.573162576628e+01 -7.462479e-02 7.497296e-04 + 40 -1.613937990909e+01 -1.991498e-02 1.005273e-04 + 50 -1.630233932354e+01 -1.501744e-03 1.758004e-04 + 60 -1.630525628588e+01 -1.357997e-05 9.037538e-08 + 70 -1.630527187384e+01 -6.875138e-08 2.522005e-09 + 80 -1.630527202279e+01 -1.101633e-09 1.198576e-11 + 90 -1.630527202342e+01 -6.267697e-10 5.596876e-12 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:55:00 2023 <<< + >>> iteration ended at Mon Feb 20 12:57:02 2023 <<< ============== energy results (Molecule object) ============== @@ -133,23 +132,23 @@ total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) - total orbital energy: -4.4098310387e+00 ( -1.10246e+00 /electron) - hartree energy : 1.6681756106e+01 ( 4.17044e+00 /electron) - exc-corr energy : -4.0100672760e+00 ( -1.00252e+00 /electron) + total orbital energy: -4.4097830748e+00 ( -1.10245e+00 /electron) + hartree energy : 1.6681806943e+01 ( 4.17045e+00 /electron) + exc-corr energy : -4.0100766982e+00 ( -1.00252e+00 /electron) ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) - kinetic (planewave) : 9.8614028188e+00 ( 2.46535e+00 /electron) - V_local (planewave) : -4.2645184847e+01 ( -1.06613e+01 /electron) - V_nl (planewave) : 2.1018232722e-01 ( 5.25456e-02 /electron) - V_Coul (planewave) : 3.3363512212e+01 ( 8.34088e+00 /electron) - V_xc (planewave) : -5.1997435500e+00 ( -1.29994e+00 /electron) - Viral Coefficient : -1.4471809052e+00 + kinetic (planewave) : 9.8614440164e+00 ( 2.46536e+00 /electron) + V_local (planewave) : -4.2645265382e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018025023e-01 ( 5.25451e-02 /electron) + V_Coul (planewave) : 3.3363613885e+01 ( 8.34090e+00 /electron) + V_xc (planewave) : -5.1997558448e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471741732e+00 orbital energy: - -2.5265267e-01 ( -6.875eV) - -3.5266167e-01 ( -9.596eV) - -5.0407048e-01 ( -13.717eV) - -1.0955307e+00 ( -29.811eV) + -2.5264681e-01 ( -6.875eV) + -3.5265599e-01 ( -9.596eV) + -5.0406539e-01 ( -13.716eV) + -1.0955234e+00 ( -29.811eV) == Center of Charge == @@ -160,7 +159,7 @@ ionic = ( 0.3418 -0.1460 -0.1893 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0648 -0.0818 -0.4407 ) au +mu = ( 0.0649 -0.0819 -0.4407 ) au |mu| = 0.4529 au ( 1.1511 Debye ) @@ -191,7 +190,7 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au 1 O -6.416 6.000 -0.416 2 H -0.792 1.000 0.208 3 H -0.792 1.000 0.208 - Total Q -8.000 8.000 -0.000 + Total Q -8.000 8.000 0.000 Gaussian coefficients of model density @@ -208,25 +207,25 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au ----------------- cputime in seconds - prologue : 7.291e-02 - main loop : 1.057e+01 - epilogue : 1.084e-02 - total : 1.066e+01 - cputime/step: 3.346e-02 ( 316 evaluations, 97 linesearches) + prologue : 7.414e-02 + main loop : 7.386e+00 + epilogue : 8.115e-02 + total : 7.541e+00 + cputime/step: 2.777e-02 ( 266 evaluations, 81 linesearches) Time spent doing total step percent - total time 1.066085e+01 3.373687e-02 100.00% - total FFT time 5.066369e+00 1.603281e-02 47.52% - lagrange multipliers 1.207032e-03 3.819722e-06 0.01% - local potentials 5.150380e-04 1.629867e-06 0.00% - non-local potentials 2.765415e-01 8.751313e-04 2.59% - ffm_dgemm 5.013180e-02 1.586449e-04 0.47% - fmf_dgemm 1.166419e-01 3.691200e-04 1.09% - m_diagonalize 7.372400e-04 2.333038e-06 0.01% - mmm_multiply 1.227860e-04 3.885633e-07 0.00% - SCVtrans 2.681840e-04 8.486835e-07 0.00% + total time 7.548425e+00 2.837754e-02 100.00% + total FFT time 2.858014e+00 1.074441e-02 37.86% + lagrange multipliers 1.130411e-03 4.249665e-06 0.01% + local potentials 4.969310e-04 1.868162e-06 0.01% + non-local potentials 2.217145e-01 8.335133e-04 2.94% + ffm_dgemm 3.650624e-02 1.372415e-04 0.48% + fmf_dgemm 7.934406e-02 2.982860e-04 1.05% + m_diagonalize 5.609470e-04 2.108823e-06 0.01% + mmm_multiply 5.398400e-05 2.029474e-07 0.00% + SCVtrans 2.167840e-04 8.149774e-07 0.00% - >>> job completed at Wed Feb 8 15:55:00 2023 <<< + >>> job completed at Mon Feb 20 12:57:02 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -240,7 +239,7 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:55:00 2023 <<< + >>> job started at Mon Feb 20 12:57:02 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -343,17 +342,17 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:55:00 2023 <<< + >>> iteration started at Mon Feb 20 12:57:03 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.709563334317e+01 -6.201449e-04 4.252710e-06 - 20 -1.709727702922e+01 -1.395575e-05 2.324062e-07 - 30 -1.709728935247e+01 -1.652084e-07 9.382706e-10 - 40 -1.709728957157e+01 -1.886704e-09 1.155902e-11 - 50 -1.709728957460e+01 -8.623040e-10 2.854954e-12 + 10 -1.709563331682e+01 -6.201474e-04 4.252837e-06 + 20 -1.709727702920e+01 -1.395637e-05 2.324058e-07 + 30 -1.709728935245e+01 -1.652115e-07 9.383449e-10 + 40 -1.709728957157e+01 -1.887361e-09 1.156676e-11 + 50 -1.709728957459e+01 -8.626913e-10 2.856988e-12 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:55:18 2023 <<< + >>> iteration ended at Mon Feb 20 12:57:21 2023 <<< ============== energy results (Molecule object) ============== @@ -362,21 +361,21 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au total energy : -1.7097289575e+01 ( -5.69910e+00 /ion) - total orbital energy: -4.0996983104e+00 ( -1.02492e+00 /electron) - hartree energy : 1.7847984194e+01 ( 4.46200e+00 /electron) - exc-corr energy : -4.2204936652e+00 ( -1.05512e+00 /electron) + total orbital energy: -4.0996983017e+00 ( -1.02492e+00 /electron) + hartree energy : 1.7847984203e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204936664e+00 ( -1.05512e+00 /electron) ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) - kinetic (planewave) : 1.2079256812e+01 ( 3.01981e+00 /electron) - V_local (planewave) : -4.5359046100e+01 ( -1.13398e+01 /electron) - V_nl (planewave) : -1.0416296625e+00 ( -2.60407e-01 /electron) - V_Coul (planewave) : 3.5695968387e+01 ( 8.92399e+00 /electron) - V_xc (planewave) : -5.4742477473e+00 ( -1.36856e+00 /electron) - Viral Coefficient : -1.3393998798e+00 + kinetic (planewave) : 1.2079256817e+01 ( 3.01981e+00 /electron) + V_local (planewave) : -4.5359046108e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416296672e+00 ( -2.60407e-01 /electron) + V_Coul (planewave) : 3.5695968406e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742477490e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393998790e+00 orbital energy: -2.6700298e-01 ( -7.266eV) - -3.3720536e-01 ( -9.176eV) + -3.3720535e-01 ( -9.176eV) -5.0189171e-01 ( -13.657eV) -9.4374911e-01 ( -25.681eV) @@ -420,7 +419,7 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au 1 O -6.631 6.000 -0.631 2 H -0.684 1.000 0.316 3 H -0.685 1.000 0.315 - Total Q -8.000 8.000 0.000 + Total Q -8.000 8.000 -0.000 Gaussian coefficients of model density @@ -437,25 +436,25 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au ----------------- cputime in seconds - prologue : 2.074e-01 - main loop : 1.763e+01 - epilogue : 3.539e-02 - total : 1.787e+01 - cputime/step: 1.199e-01 ( 147 evaluations, 43 linesearches) + prologue : 6.445e-01 + main loop : 1.828e+01 + epilogue : 3.521e-02 + total : 1.896e+01 + cputime/step: 1.243e-01 ( 147 evaluations, 43 linesearches) Time spent doing total step percent - total time 2.858502e+01 1.944559e-01 100.00% - total FFT time 1.375915e+01 9.359967e-02 48.13% - lagrange multipliers 6.491466e-03 4.415963e-05 0.02% - local potentials 2.055162e-03 1.398069e-05 0.01% - non-local potentials 6.565625e-01 4.466411e-03 2.30% - ffm_dgemm 1.349019e-01 9.177001e-04 0.47% - fmf_dgemm 2.723509e-01 1.852727e-03 0.95% - m_diagonalize 1.154672e-03 7.854912e-06 0.00% - mmm_multiply 1.769340e-04 1.203633e-06 0.00% - SCVtrans 4.223900e-04 2.873401e-06 0.00% + total time 2.675356e+01 1.819970e-01 100.00% + total FFT time 1.037673e+01 7.059000e-02 38.79% + lagrange multipliers 7.427833e-03 5.052948e-05 0.03% + local potentials 2.559497e-03 1.741154e-05 0.01% + non-local potentials 6.055847e-01 4.119623e-03 2.26% + ffm_dgemm 1.195172e-01 8.130420e-04 0.45% + fmf_dgemm 2.443493e-01 1.662240e-03 0.91% + m_diagonalize 1.001444e-03 6.812544e-06 0.00% + mmm_multiply 9.446600e-05 6.426259e-07 0.00% + SCVtrans 3.680540e-04 2.503769e-06 0.00% - >>> job completed at Wed Feb 8 15:55:18 2023 <<< + >>> job completed at Mon Feb 20 12:57:21 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -469,7 +468,7 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:55:18 2023 <<< + >>> job started at Mon Feb 20 12:57:21 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -575,17 +574,17 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:55:18 2023 <<< + >>> iteration started at Mon Feb 20 12:57:21 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.719854750852e+01 -5.739065e-05 1.086836e-06 - 20 -1.719866697103e+01 -1.561354e-06 7.029039e-08 - 30 -1.719867013369e+01 -4.633701e-08 1.534758e-10 - 40 -1.719867027116e+01 -2.334723e-09 4.231094e-11 - 50 -1.719867027638e+01 -8.356409e-10 1.415681e-11 + 10 -1.719854750859e+01 -5.739063e-05 1.086836e-06 + 20 -1.719866697103e+01 -1.561352e-06 7.029033e-08 + 30 -1.719867013369e+01 -4.633683e-08 1.534761e-10 + 40 -1.719867027116e+01 -2.334851e-09 4.231103e-11 + 50 -1.719867027638e+01 -8.357333e-10 1.415687e-11 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:55:57 2023 <<< + >>> iteration ended at Mon Feb 20 12:57:59 2023 <<< ============== energy results (Molecule object) ============== @@ -601,18 +600,18 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au total energy : -1.7198670276e+01 ( -5.73289e+00 /ion) - total orbital energy: -4.1186005525e+00 ( -1.02965e+00 /electron) + total orbital energy: -4.1186005524e+00 ( -1.02965e+00 /electron) hartree energy : 1.8012763373e+01 ( 4.50319e+00 /electron) exc-corr energy : -4.2447731089e+00 ( -1.06119e+00 /electron) - APC energy : -9.9121231898e-03 ( -3.30404e-03 /ion) + APC energy : -9.9121231919e-03 ( -3.30404e-03 /ion) ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) kinetic (planewave) : 1.2411600602e+01 ( 3.10290e+00 /electron) V_local (planewave) : -4.5793468975e+01 ( -1.14484e+01 /electron) - V_nl (planewave) : -1.2574819137e+00 ( -3.14370e-01 /electron) + V_nl (planewave) : -1.2574819138e+00 ( -3.14370e-01 /electron) V_Coul (planewave) : 3.6025526747e+01 ( 9.00638e+00 /electron) - V_xc (planewave) : -5.5047770128e+00 ( -1.37619e+00 /electron) - K.S. V_APC energy : -8.5963533404e-02 ( -2.86545e-02 /ion) + V_xc (planewave) : -5.5047770129e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963533407e-02 ( -2.86545e-02 /ion) Viral Coefficient : -1.3318347637e+00 orbital energy: @@ -691,25 +690,25 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ----------------- cputime in seconds - prologue : 3.216e-01 - main loop : 3.835e+01 - epilogue : 9.508e-02 - total : 3.877e+01 - cputime/step: 2.591e-01 ( 148 evaluations, 44 linesearches) + prologue : 3.135e-01 + main loop : 3.740e+01 + epilogue : 9.586e-02 + total : 3.781e+01 + cputime/step: 2.527e-01 ( 148 evaluations, 44 linesearches) Time spent doing total step percent - total time 6.740602e+01 4.554461e-01 100.00% - total FFT time 3.190519e+01 2.155756e-01 47.33% - lagrange multipliers 1.727143e-02 1.166989e-04 0.03% - local potentials 2.936396e-01 1.984052e-03 0.44% - non-local potentials 1.386601e+00 9.368929e-03 2.06% - ffm_dgemm 3.163677e-01 2.137620e-03 0.47% - fmf_dgemm 6.150113e-01 4.155482e-03 0.91% - m_diagonalize 1.663961e-03 1.124298e-05 0.00% - mmm_multiply 2.607770e-04 1.762007e-06 0.00% - SCVtrans 6.144560e-04 4.151730e-06 0.00% + total time 6.464663e+01 4.368016e-01 100.00% + total FFT time 2.516005e+01 1.700003e-01 38.92% + lagrange multipliers 1.853756e-02 1.252538e-04 0.03% + local potentials 2.839844e-01 1.918813e-03 0.44% + non-local potentials 1.327892e+00 8.972243e-03 2.05% + ffm_dgemm 2.970267e-01 2.006937e-03 0.46% + fmf_dgemm 6.109663e-01 4.128151e-03 0.95% + m_diagonalize 1.406131e-03 9.500885e-06 0.00% + mmm_multiply 1.389650e-04 9.389527e-07 0.00% + SCVtrans 5.343670e-04 3.610588e-06 0.00% - >>> job completed at Wed Feb 8 15:55:57 2023 <<< + >>> job completed at Mon Feb 20 12:57:59 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -723,7 +722,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:55:57 2023 <<< + >>> job started at Mon Feb 20 12:57:59 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -822,12 +821,12 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:55:57 2023 <<< + >>> iteration started at Mon Feb 20 12:57:59 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 -1.719867286753e+01 -6.816379e-10 2.321485e-11 + 10 -1.719867286753e+01 -6.807603e-10 2.321482e-11 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:55:58 2023 <<< + >>> iteration ended at Mon Feb 20 12:58:00 2023 <<< ============== energy results (Molecule object) ============== @@ -846,7 +845,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au total orbital energy: -4.1185877728e+00 ( -1.02965e+00 /electron) hartree energy : 1.8012764978e+01 ( 4.50319e+00 /electron) exc-corr energy : -4.2447737993e+00 ( -1.06119e+00 /electron) - APC energy : -9.9146481391e-03 ( -3.30488e-03 /ion) + APC energy : -9.9146481410e-03 ( -3.30488e-03 /ion) ion-ion energy : 3.5966070435e+00 ( 1.19887e+00 /ion) kinetic (planewave) : 1.2411604235e+01 ( 3.10290e+00 /electron) @@ -854,7 +853,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au V_nl (planewave) : -1.2574773464e+00 ( -3.14369e-01 /electron) V_Coul (planewave) : 3.6025529957e+01 ( 9.00638e+00 /electron) V_xc (planewave) : -5.5047778183e+00 ( -1.37619e+00 /electron) - K.S. V_APC energy : -8.5983469375e-02 ( -2.86612e-02 /ion) + K.S. V_APC energy : -8.5983469377e-02 ( -2.86612e-02 /ion) Viral Coefficient : -1.3318336369e+00 orbital energy: @@ -916,7 +915,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au 1 O -6.743 6.000 -0.743 2 H -0.628 1.000 0.372 3 H -0.630 1.000 0.370 - Total Q -8.000 8.000 -0.000 + Total Q -8.000 8.000 0.000 Gaussian coefficients of model density @@ -933,25 +932,25 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ----------------- cputime in seconds - prologue : 2.149e-01 - main loop : 1.028e+00 - epilogue : 9.464e-02 - total : 1.337e+00 - cputime/step: 2.569e-01 ( 4 evaluations, 1 linesearches) + prologue : 2.214e-01 + main loop : 1.030e+00 + epilogue : 9.611e-02 + total : 1.348e+00 + cputime/step: 2.576e-01 ( 4 evaluations, 1 linesearches) Time spent doing total step percent - total time 6.878885e+01 1.719721e+01 100.00% - total FFT time 3.238041e+01 8.095101e+00 47.07% - lagrange multipliers 1.727143e-02 4.317858e-03 0.03% - local potentials 3.068390e-01 7.670976e-02 0.45% - non-local potentials 1.418119e+00 3.545298e-01 2.06% - ffm_dgemm 3.211811e-01 8.029528e-02 0.47% - fmf_dgemm 6.225149e-01 1.556287e-01 0.90% - m_diagonalize 1.687134e-03 4.217835e-04 0.00% - mmm_multiply 2.625470e-04 6.563675e-05 0.00% - SCVtrans 6.195720e-04 1.548930e-04 0.00% + total time 6.604688e+01 1.651172e+01 100.00% + total FFT time 2.555931e+01 6.389827e+00 38.70% + lagrange multipliers 1.853756e-02 4.634389e-03 0.03% + local potentials 2.971789e-01 7.429473e-02 0.45% + non-local potentials 1.360641e+00 3.401602e-01 2.06% + ffm_dgemm 3.019507e-01 7.548767e-02 0.46% + fmf_dgemm 6.190920e-01 1.547730e-01 0.94% + m_diagonalize 1.429935e-03 3.574837e-04 0.00% + mmm_multiply 1.401450e-04 3.503625e-05 0.00% + SCVtrans 5.391370e-04 1.347842e-04 0.00% - >>> job completed at Wed Feb 8 15:55:58 2023 <<< + >>> job completed at Mon Feb 20 12:58:00 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -965,7 +964,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:55:58 2023 <<< + >>> job started at Mon Feb 20 12:58:00 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -1064,12 +1063,12 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:55:58 2023 <<< + >>> iteration started at Mon Feb 20 12:58:01 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 -1.719868062972e+01 -9.415189e-10 5.922185e-11 + 10 -1.719868062972e+01 -9.419665e-10 5.922204e-11 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:56:01 2023 <<< + >>> iteration ended at Mon Feb 20 12:58:03 2023 <<< ============== energy results (Molecule object) ============== @@ -1081,23 +1080,23 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au 0.032194911 0.018485184 0.019184100 APC Point Charges: - -0.742638640 0.372241291 0.370397350 + -0.742638641 0.372241291 0.370397350 total energy : -1.7198680630e+01 ( -5.73289e+00 /ion) - total orbital energy: -4.1185937829e+00 ( -1.02965e+00 /electron) + total orbital energy: -4.1185937828e+00 ( -1.02965e+00 /electron) hartree energy : 1.8012723256e+01 ( 4.50318e+00 /electron) exc-corr energy : -4.2447666970e+00 ( -1.06119e+00 /electron) - APC energy : -9.9224962693e-03 ( -3.30750e-03 /ion) + APC energy : -9.9224962705e-03 ( -3.30750e-03 /ion) ion-ion energy : 3.5965135890e+00 ( 1.19884e+00 /ion) kinetic (planewave) : 1.2411587836e+01 ( 3.10290e+00 /electron) V_local (planewave) : -4.5793387800e+01 ( -1.14483e+01 /electron) - V_nl (planewave) : -1.2574717977e+00 ( -3.14368e-01 /electron) - V_Coul (planewave) : 3.6025446511e+01 ( 9.00636e+00 /electron) + V_nl (planewave) : -1.2574717978e+00 ( -3.14368e-01 /electron) + V_Coul (planewave) : 3.6025446512e+01 ( 9.00636e+00 /electron) V_xc (planewave) : -5.5047685322e+00 ( -1.37619e+00 /electron) K.S. V_APC energy : -8.6043480840e-02 ( -2.86812e-02 /ion) - Viral Coefficient : -1.3318345596e+00 + Viral Coefficient : -1.3318345595e+00 orbital energy: -2.7468030e-01 ( -7.474eV) @@ -1147,7 +1146,249 @@ mu = ( 0.1153 -0.1410 -0.7839 ) au 0.032194911 0.018485184 0.019184100 APC Point Charges: - -0.742638640 0.372241291 0.370397350 + -0.742638641 0.372241291 0.370397350 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.098 -2.075 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.155e-01 + main loop : 2.533e+00 + epilogue : 9.702e-02 + total : 2.846e+00 + cputime/step: 2.533e-01 ( 10 evaluations, 3 linesearches) + + Time spent doing total step percent + total time 6.891974e+01 6.891974e+00 100.00% + total FFT time 2.655430e+01 2.655430e+00 38.53% + lagrange multipliers 1.853756e-02 1.853756e-03 0.03% + local potentials 3.212521e-01 3.212521e-02 0.47% + non-local potentials 1.421658e+00 1.421658e-01 2.06% + ffm_dgemm 3.142734e-01 3.142734e-02 0.46% + fmf_dgemm 6.436336e-01 6.436336e-02 0.93% + m_diagonalize 1.469026e-03 1.469026e-04 0.00% + mmm_multiply 1.431810e-04 1.431810e-05 0.00% + SCVtrans 5.508620e-04 5.508620e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:03 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:03 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03223 + APC u: 2 0.01850 + APC u: 3 0.01920 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06272 ) - atomic mass = 15.995 + 2 H ( 1.51757 0.69750 -0.96708 ) - atomic mass = 1.008 + 3 H ( -0.61515 -1.26529 -0.92340 ) - atomic mass = 1.008 + G.C. ( 0.40258 -0.22259 -0.60925 ) + C.O.M. ( 0.32163 -0.12058 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:03 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719869353513e+01 -6.999983e-10 1.974356e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032228045 0.018501626 0.019200864 + + APC Point Charges: + -0.742700321 0.372273084 0.370427237 + + + total energy : -1.7198693535e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1186507914e+00 ( -1.02966e+00 /electron) + hartree energy : 1.8012603696e+01 ( 4.50315e+00 /electron) + exc-corr energy : -4.2447443787e+00 ( -1.06119e+00 /electron) + APC energy : -9.9355992614e-03 ( -3.31187e-03 /ion) + ion-ion energy : 3.5963580889e+00 ( 1.19879e+00 /ion) + + kinetic (planewave) : 1.2411482266e+01 ( 3.10287e+00 /electron) + V_local (planewave) : -4.5793167644e+01 ( -1.14483e+01 /electron) + V_nl (planewave) : -1.2574332540e+00 ( -3.14358e-01 /electron) + V_Coul (planewave) : 3.6025207393e+01 ( 9.00630e+00 /electron) + V_xc (planewave) : -5.5047395518e+00 ( -1.37618e+00 /electron) + K.S. V_APC energy : -8.6143289858e-02 ( -2.87144e-02 /ion) + Viral Coefficient : -1.3318419753e+00 + + orbital energy: + -2.7469140e-01 ( -7.475eV) + -3.4396624e-01 ( -9.360eV) + -5.0661933e-01 ( -13.786eV) + -9.3404843e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7840 ) au +|mu| = 0.8049 au ( 2.0458 Debye ) + + + Ion Forces (au): + 1 O ( 0.00017 -0.00159 0.00555 ) + 2 H ( -0.00085 -0.00159 -0.00225 ) + 3 H ( 0.00230 0.00170 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032228045 0.018501626 0.019200864 + + APC Point Charges: + -0.742700321 0.372273084 0.370427237 charge analysis on each atom @@ -1175,22 +1416,1716 @@ mu = ( 0.1153 -0.1410 -0.7839 ) au ----------------- cputime in seconds - prologue : 2.176e-01 - main loop : 2.646e+00 - epilogue : 9.532e-02 - total : 2.959e+00 - cputime/step: 2.646e-01 ( 10 evaluations, 3 linesearches) + prologue : 2.168e-01 + main loop : 4.041e+00 + epilogue : 9.647e-02 + total : 4.355e+00 + cputime/step: 2.526e-01 ( 16 evaluations, 5 linesearches) Time spent doing total step percent - total time 7.177175e+01 7.177175e+00 100.00% - total FFT time 3.363024e+01 3.363024e+00 46.86% - lagrange multipliers 1.727143e-02 1.727143e-03 0.02% - local potentials 3.324130e-01 3.324130e-02 0.46% - non-local potentials 1.479193e+00 1.479193e-01 2.06% - ffm_dgemm 3.339040e-01 3.339040e-02 0.47% - fmf_dgemm 6.453409e-01 6.453409e-02 0.90% - m_diagonalize 1.741743e-03 1.741743e-04 0.00% - mmm_multiply 2.680150e-04 2.680150e-05 0.00% - SCVtrans 6.333120e-04 6.333120e-05 0.00% + total time 7.330040e+01 4.581275e+00 100.00% + total FFT time 2.814649e+01 1.759155e+00 38.40% + lagrange multipliers 1.853756e-02 1.158597e-03 0.03% + local potentials 3.566399e-01 2.228999e-02 0.49% + non-local potentials 1.510575e+00 9.441093e-02 2.06% + ffm_dgemm 3.342546e-01 2.089091e-02 0.46% + fmf_dgemm 6.844001e-01 4.277501e-02 0.93% + m_diagonalize 1.524933e-03 9.530831e-05 0.00% + mmm_multiply 1.479840e-04 9.249000e-06 0.00% + SCVtrans 5.729420e-04 3.580887e-05 0.00% - >>> job completed at Wed Feb 8 15:56:01 2023 <<< + >>> job completed at Mon Feb 20 12:58:08 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:08 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03227 + APC u: 2 0.01852 + APC u: 3 0.01922 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06274 ) - atomic mass = 15.995 + 2 H ( 1.51759 0.69745 -0.96723 ) - atomic mass = 1.008 + 3 H ( -0.61508 -1.26528 -0.92351 ) - atomic mass = 1.008 + G.C. ( 0.40260 -0.22261 -0.60934 ) + C.O.M. ( 0.32164 -0.12058 -0.05010 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:08 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871153462e+01 -6.391829e-10 1.247001e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:13 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032274243 0.018524540 0.019224223 + + APC Point Charges: + -0.742788734 0.372316065 0.370472669 + + + total energy : -1.7198711535e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1187171989e+00 ( -1.02968e+00 /electron) + hartree energy : 1.8012450652e+01 ( 4.50311e+00 /electron) + exc-corr energy : -4.2447163138e+00 ( -1.06118e+00 /electron) + APC energy : -9.9539109772e-03 ( -3.31797e-03 /ion) + ion-ion energy : 3.5961410380e+00 ( 1.19871e+00 /ion) + + kinetic (planewave) : 1.2411346474e+01 ( 3.10284e+00 /electron) + V_local (planewave) : -4.5792882262e+01 ( -1.14482e+01 /electron) + V_nl (planewave) : -1.2573797074e+00 ( -3.14345e-01 /electron) + V_Coul (planewave) : 3.6024901303e+01 ( 9.00623e+00 /electron) + V_xc (planewave) : -5.5047030067e+00 ( -1.37618e+00 /electron) + K.S. V_APC energy : -8.6282496144e-02 ( -2.87608e-02 /ion) + Viral Coefficient : -1.3318509565e+00 + + orbital energy: + -2.7470534e-01 ( -7.475eV) + -3.4399929e-01 ( -9.361eV) + -5.0660135e-01 ( -13.785eV) + -9.3405261e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1154 -0.1410 -0.7843 ) au +|mu| = 0.8052 au ( 2.0464 Debye ) + + + Ion Forces (au): + 1 O ( 0.00019 -0.00159 0.00550 ) + 2 H ( -0.00088 -0.00160 -0.00222 ) + 3 H ( 0.00230 0.00170 -0.00148 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032274243 0.018524540 0.019224223 + + APC Point Charges: + -0.742788734 0.372316065 0.370472669 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.098 -2.074 -3.571 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.186e-01 + main loop : 5.048e+00 + epilogue : 9.642e-02 + total : 5.363e+00 + cputime/step: 2.524e-01 ( 20 evaluations, 6 linesearches) + + Time spent doing total step percent + total time 7.869780e+01 3.934890e+00 100.00% + total FFT time 3.014250e+01 1.507125e+00 38.30% + lagrange multipliers 1.853756e-02 9.268778e-04 0.02% + local potentials 3.996467e-01 1.998233e-02 0.51% + non-local potentials 1.617431e+00 8.087154e-02 2.06% + ffm_dgemm 3.582917e-01 1.791458e-02 0.46% + fmf_dgemm 7.342104e-01 3.671052e-02 0.93% + m_diagonalize 1.589426e-03 7.947130e-05 0.00% + mmm_multiply 1.561670e-04 7.808350e-06 0.00% + SCVtrans 5.951140e-04 2.975570e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:13 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:13 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03233 + APC u: 2 0.01855 + APC u: 3 0.01925 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06277 ) - atomic mass = 15.995 + 2 H ( 1.51761 0.69739 -0.96741 ) - atomic mass = 1.008 + 3 H ( -0.61499 -1.26526 -0.92367 ) - atomic mass = 1.008 + G.C. ( 0.40264 -0.22262 -0.60944 ) + C.O.M. ( 0.32164 -0.12058 -0.05010 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:13 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873455954e+01 -9.004282e-10 1.658504e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:18 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032333312 0.018553820 0.019254068 + + APC Point Charges: + -0.742896601 0.372369359 0.370527242 + + + total energy : -1.7198734560e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1187908301e+00 ( -1.02970e+00 /electron) + hartree energy : 1.8012266800e+01 ( 4.50307e+00 /electron) + exc-corr energy : -4.2446829147e+00 ( -1.06117e+00 /electron) + APC energy : -9.9772770331e-03 ( -3.32576e-03 /ion) + ion-ion energy : 3.5958632818e+00 ( 1.19862e+00 /ion) + + kinetic (planewave) : 1.2411184797e+01 ( 3.10280e+00 /electron) + V_local (planewave) : -4.5792535047e+01 ( -1.14481e+01 /electron) + V_nl (planewave) : -1.2573146519e+00 ( -3.14329e-01 /electron) + V_Coul (planewave) : 3.6024533601e+01 ( 9.00613e+00 /electron) + V_xc (planewave) : -5.5046595290e+00 ( -1.37616e+00 /electron) + K.S. V_APC energy : -8.6460451912e-02 ( -2.88202e-02 /ion) + Viral Coefficient : -1.3318612121e+00 + + orbital energy: + -2.7472181e-01 ( -7.476eV) + -3.4404030e-01 ( -9.362eV) + -5.0657671e-01 ( -13.785eV) + -9.3405659e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1155 -0.1411 -0.7846 ) au +|mu| = 0.8055 au ( 2.0472 Debye ) + + + Ion Forces (au): + 1 O ( 0.00022 -0.00158 0.00544 ) + 2 H ( -0.00091 -0.00162 -0.00217 ) + 3 H ( 0.00230 0.00171 -0.00146 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032333312 0.018553820 0.019254068 + + APC Point Charges: + -0.742896601 0.372369359 0.370527242 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.099 -2.073 -3.571 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.190e-01 + main loop : 5.030e+00 + epilogue : 9.607e-02 + total : 5.345e+00 + cputime/step: 2.515e-01 ( 20 evaluations, 6 linesearches) + + Time spent doing total step percent + total time 8.407153e+01 4.203577e+00 100.00% + total FFT time 3.212332e+01 1.606166e+00 38.21% + lagrange multipliers 1.853756e-02 9.268778e-04 0.02% + local potentials 4.424081e-01 2.212040e-02 0.53% + non-local potentials 1.722736e+00 8.613678e-02 2.05% + ffm_dgemm 3.823353e-01 1.911676e-02 0.45% + fmf_dgemm 7.841598e-01 3.920799e-02 0.93% + m_diagonalize 1.651995e-03 8.259975e-05 0.00% + mmm_multiply 1.620050e-04 8.100250e-06 0.00% + SCVtrans 6.166230e-04 3.083115e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:18 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:18 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03241 + APC u: 2 0.01859 + APC u: 3 0.01929 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30529 -0.10000 0.06280 ) - atomic mass = 15.995 + 2 H ( 1.51764 0.69732 -0.96764 ) - atomic mass = 1.008 + 3 H ( -0.61488 -1.26524 -0.92385 ) - atomic mass = 1.008 + G.C. ( 0.40268 -0.22264 -0.60956 ) + C.O.M. ( 0.32164 -0.12059 -0.05009 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:19 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876252297e+01 -8.458514e-10 1.397970e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032405008 0.018589332 0.019290258 + + APC Point Charges: + -0.743037479 0.372435994 0.370601485 + + + total energy : -1.7198762523e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1188886861e+00 ( -1.02972e+00 /electron) + hartree energy : 1.8012034347e+01 ( 4.50301e+00 /electron) + exc-corr energy : -4.2446405568e+00 ( -1.06116e+00 /electron) + APC energy : -1.0005801103e-02 ( -3.33527e-03 /ion) + ion-ion energy : 3.5955259013e+00 ( 1.19851e+00 /ion) + + kinetic (planewave) : 1.2410979445e+01 ( 3.10274e+00 /electron) + V_local (planewave) : -4.5792100268e+01 ( -1.14480e+01 /electron) + V_nl (planewave) : -1.2572322176e+00 ( -3.14308e-01 /electron) + V_Coul (planewave) : 3.6024068694e+01 ( 9.00602e+00 /electron) + V_xc (planewave) : -5.5046043391e+00 ( -1.37615e+00 /electron) + K.S. V_APC energy : -8.6676627471e-02 ( -2.88922e-02 /ion) + Viral Coefficient : -1.3318745877e+00 + + orbital energy: + -2.7474275e-01 ( -7.476eV) + -3.4409137e-01 ( -9.363eV) + -5.0654777e-01 ( -13.784eV) + -9.3406245e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1155 -0.1411 -0.7849 ) au +|mu| = 0.8058 au ( 2.0481 Debye ) + + + Ion Forces (au): + 1 O ( 0.00027 -0.00157 0.00534 ) + 2 H ( -0.00094 -0.00164 -0.00212 ) + 3 H ( 0.00230 0.00172 -0.00143 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032405008 0.018589332 0.019290258 + + APC Point Charges: + -0.743037479 0.372435994 0.370601485 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.100 -2.071 -3.572 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.777 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.169e-01 + main loop : 5.549e+00 + epilogue : 9.666e-02 + total : 5.862e+00 + cputime/step: 2.522e-01 ( 22 evaluations, 7 linesearches) + + Time spent doing total step percent + total time 8.996191e+01 4.089178e+00 100.00% + total FFT time 3.431704e+01 1.559865e+00 38.15% + lagrange multipliers 1.853756e-02 8.426161e-04 0.02% + local potentials 4.888440e-01 2.222018e-02 0.54% + non-local potentials 1.838714e+00 8.357793e-02 2.04% + ffm_dgemm 4.096886e-01 1.862221e-02 0.46% + fmf_dgemm 8.410623e-01 3.823010e-02 0.93% + m_diagonalize 1.719907e-03 7.817759e-05 0.00% + mmm_multiply 1.688500e-04 7.675000e-06 0.00% + SCVtrans 6.422730e-04 2.919423e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:24 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:24 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03249 + APC u: 2 0.01863 + APC u: 3 0.01933 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30529 -0.10000 0.06284 ) - atomic mass = 15.995 + 2 H ( 1.51767 0.69723 -0.96791 ) - atomic mass = 1.008 + 3 H ( -0.61475 -1.26521 -0.92407 ) - atomic mass = 1.008 + G.C. ( 0.40274 -0.22266 -0.60971 ) + C.O.M. ( 0.32165 -0.12059 -0.05008 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:25 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719879531709e+01 -7.102408e-10 9.201048e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032489033 0.018630914 0.019332623 + + APC Point Charges: + -0.743206677 0.372515007 0.370691670 + + + total energy : -1.7198795317e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1189981928e+00 ( -1.02975e+00 /electron) + hartree energy : 1.8011767269e+01 ( 4.50294e+00 /electron) + exc-corr energy : -4.2445921613e+00 ( -1.06115e+00 /electron) + APC energy : -1.0039328954e-02 ( -3.34644e-03 /ion) + ion-ion energy : 3.5951302716e+00 ( 1.19838e+00 /ion) + + kinetic (planewave) : 1.2410744945e+01 ( 3.10269e+00 /electron) + V_local (planewave) : -4.5791599233e+01 ( -1.14479e+01 /electron) + V_nl (planewave) : -1.2571371729e+00 ( -3.14284e-01 /electron) + V_Coul (planewave) : 3.6023534537e+01 ( 9.00588e+00 /electron) + V_xc (planewave) : -5.5045412688e+00 ( -1.37614e+00 /electron) + K.S. V_APC energy : -8.6930094076e-02 ( -2.89767e-02 /ion) + Viral Coefficient : -1.3318896820e+00 + + orbital energy: + -2.7476660e-01 ( -7.477eV) + -3.4415074e-01 ( -9.365eV) + -5.0651298e-01 ( -13.783eV) + -9.3406877e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1156 -0.1412 -0.7854 ) au +|mu| = 0.8063 au ( 2.0493 Debye ) + + + Ion Forces (au): + 1 O ( 0.00032 -0.00155 0.00524 ) + 2 H ( -0.00099 -0.00165 -0.00206 ) + 3 H ( 0.00229 0.00172 -0.00140 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032489033 0.018630914 0.019332623 + + APC Point Charges: + -0.743206677 0.372515007 0.370691670 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.100 -2.069 -3.573 + 2 H 1.000 -0.718 0.774 -0.684 + 3 H 1.000 -0.718 0.777 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.187e-01 + main loop : 6.290e+00 + epilogue : 9.636e-02 + total : 6.605e+00 + cputime/step: 2.516e-01 ( 25 evaluations, 8 linesearches) + + Time spent doing total step percent + total time 9.659261e+01 3.863704e+00 100.00% + total FFT time 3.679339e+01 1.471736e+00 38.09% + lagrange multipliers 1.853756e-02 7.415022e-04 0.02% + local potentials 5.407295e-01 2.162918e-02 0.56% + non-local potentials 1.969077e+00 7.876308e-02 2.04% + ffm_dgemm 4.406609e-01 1.762644e-02 0.46% + fmf_dgemm 9.064759e-01 3.625904e-02 0.94% + m_diagonalize 1.792913e-03 7.171652e-05 0.00% + mmm_multiply 1.760680e-04 7.042720e-06 0.00% + SCVtrans 6.711410e-04 2.684564e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:31 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:31 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03259 + APC u: 2 0.01868 + APC u: 3 0.01938 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30528 -0.10000 0.06289 ) - atomic mass = 15.995 + 2 H ( 1.51771 0.69713 -0.96821 ) - atomic mass = 1.008 + 3 H ( -0.61460 -1.26518 -0.92432 ) - atomic mass = 1.008 + G.C. ( 0.40280 -0.22268 -0.60988 ) + C.O.M. ( 0.32165 -0.12060 -0.05007 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719883281433e+01 -8.204957e-10 9.681253e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:38 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032585034 0.018678373 0.019380962 + + APC Point Charges: + -0.743389115 0.372602561 0.370786554 + + + total energy : -1.7198832814e+01 ( -5.73294e+00 /ion) + total orbital energy: -4.1191195979e+00 ( -1.02978e+00 /electron) + hartree energy : 1.8011465862e+01 ( 4.50287e+00 /electron) + exc-corr energy : -4.2445375438e+00 ( -1.06113e+00 /electron) + APC energy : -1.0077549648e-02 ( -3.35918e-03 /ion) + ion-ion energy : 3.5946779696e+00 ( 1.19823e+00 /ion) + + kinetic (planewave) : 1.2410479252e+01 ( 3.10262e+00 /electron) + V_local (planewave) : -4.5791030795e+01 ( -1.14478e+01 /electron) + V_nl (planewave) : -1.2570296369e+00 ( -3.14257e-01 /electron) + V_Coul (planewave) : 3.6022931725e+01 ( 9.00573e+00 /electron) + V_xc (planewave) : -5.5044701428e+00 ( -1.37612e+00 /electron) + K.S. V_APC energy : -8.7219627004e-02 ( -2.90732e-02 /ion) + Viral Coefficient : -1.3319065698e+00 + + orbital energy: + -2.7479350e-01 ( -7.478eV) + -3.4421824e-01 ( -9.367eV) + -5.0647239e-01 ( -13.782eV) + -9.3407566e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1157 -0.1413 -0.7859 ) au +|mu| = 0.8068 au ( 2.0505 Debye ) + + + Ion Forces (au): + 1 O ( 0.00037 -0.00154 0.00513 ) + 2 H ( -0.00104 -0.00168 -0.00198 ) + 3 H ( 0.00229 0.00173 -0.00136 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032585034 0.018678373 0.019380962 + + APC Point Charges: + -0.743389115 0.372602561 0.370786554 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.101 -2.067 -3.575 + 2 H 1.000 -0.717 0.774 -0.684 + 3 H 1.000 -0.718 0.776 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.190e-01 + main loop : 6.554e+00 + epilogue : 9.646e-02 + total : 6.870e+00 + cputime/step: 2.521e-01 ( 26 evaluations, 8 linesearches) + + Time spent doing total step percent + total time 1.034903e+02 3.980396e+00 100.00% + total FFT time 3.938571e+01 1.514835e+00 38.06% + lagrange multipliers 1.853756e-02 7.129829e-04 0.02% + local potentials 5.946069e-01 2.286950e-02 0.57% + non-local potentials 2.104186e+00 8.093024e-02 2.03% + ffm_dgemm 4.724177e-01 1.816991e-02 0.46% + fmf_dgemm 9.726952e-01 3.741135e-02 0.94% + m_diagonalize 1.867953e-03 7.184435e-05 0.00% + mmm_multiply 1.835330e-04 7.058962e-06 0.00% + SCVtrans 6.999500e-04 2.692115e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:38 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:38 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01873 + APC u: 3 0.01944 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30528 -0.10000 0.06294 ) - atomic mass = 15.995 + 2 H ( 1.51774 0.69702 -0.96856 ) - atomic mass = 1.008 + 3 H ( -0.61443 -1.26514 -0.92461 ) - atomic mass = 1.008 + G.C. ( 0.40286 -0.22271 -0.61007 ) + C.O.M. ( 0.32166 -0.12060 -0.05005 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:38 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719887486949e+01 -7.199468e-10 8.526684e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:46 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032692607 0.018731490 0.019435046 + + APC Point Charges: + -0.743603553 0.372702565 0.370900988 + + + total energy : -1.7198874869e+01 ( -5.73296e+00 /ion) + total orbital energy: -4.1192575358e+00 ( -1.02981e+00 /electron) + hartree energy : 1.8011125755e+01 ( 4.50278e+00 /electron) + exc-corr energy : -4.2444760444e+00 ( -1.06112e+00 /electron) + APC energy : -1.0120586085e-02 ( -3.37353e-03 /ion) + ion-ion energy : 3.5941707536e+00 ( 1.19806e+00 /ion) + + kinetic (planewave) : 1.2410180125e+01 ( 3.10255e+00 /electron) + V_local (planewave) : -4.5790391786e+01 ( -1.14476e+01 /electron) + V_nl (planewave) : -1.2569073825e+00 ( -3.14227e-01 /electron) + V_Coul (planewave) : 3.6022251510e+01 ( 9.00556e+00 /electron) + V_xc (planewave) : -5.5043900019e+00 ( -1.37610e+00 /electron) + K.S. V_APC energy : -8.7544296454e-02 ( -2.91814e-02 /ion) + Viral Coefficient : -1.3319256847e+00 + + orbital energy: + -2.7482377e-01 ( -7.478eV) + -3.4429456e-01 ( -9.369eV) + -5.0642677e-01 ( -13.781eV) + -9.3408367e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0911 ) +spin down = ( 0.3274 -0.1283 -0.0911 ) + total = ( 0.3274 -0.1283 -0.0911 ) +ionic = ( 0.3419 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1414 -0.7864 ) au +|mu| = 0.8074 au ( 2.0520 Debye ) + + + Ion Forces (au): + 1 O ( 0.00043 -0.00152 0.00500 ) + 2 H ( -0.00109 -0.00170 -0.00190 ) + 3 H ( 0.00228 0.00174 -0.00131 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032692607 0.018731490 0.019435046 + + APC Point Charges: + -0.743603553 0.372702565 0.370900988 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.744 6.000 -0.744 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.103 -2.065 -3.576 + 2 H 1.000 -0.717 0.773 -0.684 + 3 H 1.000 -0.717 0.776 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.186e-01 + main loop : 7.533e+00 + epilogue : 9.650e-02 + total : 7.848e+00 + cputime/step: 2.511e-01 ( 30 evaluations, 9 linesearches) + + Time spent doing total step percent + total time 1.113648e+02 3.712160e+00 100.00% + total FFT time 4.235557e+01 1.411852e+00 38.03% + lagrange multipliers 1.853756e-02 6.179185e-04 0.02% + local potentials 6.552728e-01 2.184243e-02 0.59% + non-local potentials 2.256693e+00 7.522310e-02 2.03% + ffm_dgemm 5.082342e-01 1.694114e-02 0.46% + fmf_dgemm 1.048584e+00 3.495281e-02 0.94% + m_diagonalize 1.949590e-03 6.498633e-05 0.00% + mmm_multiply 1.973550e-04 6.578500e-06 0.00% + SCVtrans 7.333550e-04 2.444517e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:46 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 12:58:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03281 + APC u: 2 0.01879 + APC u: 3 0.01949 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30527 -0.10001 0.06300 ) - atomic mass = 15.995 + 2 H ( 1.51778 0.69689 -0.96894 ) - atomic mass = 1.008 + 3 H ( -0.61424 -1.26510 -0.92492 ) - atomic mass = 1.008 + G.C. ( 0.40294 -0.22274 -0.61029 ) + C.O.M. ( 0.32167 -0.12061 -0.05004 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 12:58:46 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719892131612e+01 -7.898464e-10 8.411012e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 12:58:53 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032811295 0.018790019 0.019494618 + + APC Point Charges: + -0.743829157 0.372810198 0.371018959 + + + total energy : -1.7198921316e+01 ( -5.73297e+00 /ion) + total orbital energy: -4.1194088789e+00 ( -1.02985e+00 /electron) + hartree energy : 1.8010750958e+01 ( 4.50269e+00 /electron) + exc-corr energy : -4.2444081521e+00 ( -1.06110e+00 /electron) + APC energy : -1.0168014666e-02 ( -3.38934e-03 /ion) + ion-ion energy : 3.5936106189e+00 ( 1.19787e+00 /ion) + + kinetic (planewave) : 1.2409848854e+01 ( 3.10246e+00 /electron) + V_local (planewave) : -4.5789685270e+01 ( -1.14474e+01 /electron) + V_nl (planewave) : -1.2567727982e+00 ( -3.14193e-01 /electron) + V_Coul (planewave) : 3.6021501916e+01 ( 9.00538e+00 /electron) + V_xc (planewave) : -5.5043015804e+00 ( -1.37608e+00 /electron) + K.S. V_APC energy : -8.7902487999e-02 ( -2.93008e-02 /ion) + Viral Coefficient : -1.3319467406e+00 + + orbital energy: + -2.7485717e-01 ( -7.479eV) + -3.4437897e-01 ( -9.371eV) + -5.0637575e-01 ( -13.779eV) + -9.3409255e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0911 ) +spin down = ( 0.3274 -0.1283 -0.0911 ) + total = ( 0.3274 -0.1283 -0.0911 ) +ionic = ( 0.3419 -0.1460 -0.1895 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1159 -0.1415 -0.7870 ) au +|mu| = 0.8080 au ( 2.0536 Debye ) + + + Ion Forces (au): + 1 O ( 0.00050 -0.00151 0.00486 ) + 2 H ( -0.00115 -0.00172 -0.00181 ) + 3 H ( 0.00228 0.00175 -0.00126 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032811295 0.018790019 0.019494618 + + APC Point Charges: + -0.743829157 0.372810198 0.371018959 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.744 6.000 -0.744 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.104 -2.063 -3.577 + 2 H 1.000 -0.717 0.773 -0.683 + 3 H 1.000 -0.717 0.775 -0.687 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.188e-01 + main loop : 7.299e+00 + epilogue : 9.706e-02 + total : 7.615e+00 + cputime/step: 2.517e-01 ( 29 evaluations, 9 linesearches) + + Time spent doing total step percent + total time 1.190131e+02 4.103901e+00 100.00% + total FFT time 4.524319e+01 1.560110e+00 38.02% + lagrange multipliers 1.853756e-02 6.392260e-04 0.02% + local potentials 7.144996e-01 2.463792e-02 0.60% + non-local potentials 2.405749e+00 8.295688e-02 2.02% + ffm_dgemm 5.433286e-01 1.873547e-02 0.46% + fmf_dgemm 1.122774e+00 3.871633e-02 0.94% + m_diagonalize 2.034003e-03 7.013803e-05 0.00% + mmm_multiply 2.063150e-04 7.114310e-06 0.00% + SCVtrans 7.696860e-04 2.654090e-05 0.00% + + >>> job completed at Mon Feb 20 12:58:53 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 index aa3606d029..0e3a015ab6 100644 --- a/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.pwdft.qmmm.plugin.2 @@ -11,7 +11,7 @@ * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:51:08 2023 <<< + >>> job started at Mon Feb 20 12:59:15 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -31,7 +31,7 @@ writing formatted psp filename: ./H.vpp generating random psi from scratch Warning - Gram-Schmidt being performed on psi2 - - exact norm = 8.00000 norm=8.86148 corrected norm=8.00000 (error=0.86148) + - exact norm = 8.00000 norm=8.87324 corrected norm=8.00000 (error=0.87324) ============== summary of input ================== @@ -109,22 +109,21 @@ ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:51:09 2023 <<< + >>> iteration started at Mon Feb 20 12:59:15 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.206279801672e+01 -4.150120e-01 1.996397e-03 - 20 -1.493506122443e+01 -1.422834e-01 1.506682e-03 - 30 -1.540348600009e+01 -2.354360e-02 7.931449e-05 - 40 -1.566981091704e+01 -3.162288e-02 2.353093e-04 - 50 -1.598278441045e+01 -2.666532e-02 2.366148e-04 - 60 -1.616463354121e+01 -1.223350e-02 7.334903e-05 - 70 -1.630473193885e+01 -3.266566e-04 2.297099e-06 - 80 -1.630526899088e+01 -2.459563e-06 7.181128e-09 - 90 -1.630527200045e+01 -1.255258e-08 3.774166e-10 - 100 -1.630527202340e+01 -8.822809e-10 1.152800e-11 + 10 -1.282472121153e+01 -9.484109e-01 1.779210e-02 + 20 -1.504837267799e+01 -5.497331e-02 3.093676e-04 + 30 -1.573162576628e+01 -7.462479e-02 7.497296e-04 + 40 -1.613937990909e+01 -1.991498e-02 1.005273e-04 + 50 -1.630233932354e+01 -1.501744e-03 1.758004e-04 + 60 -1.630525628588e+01 -1.357997e-05 9.037538e-08 + 70 -1.630527187384e+01 -6.875135e-08 2.522005e-09 + 80 -1.630527202279e+01 -1.101618e-09 1.194409e-11 + 90 -1.630527202341e+01 -6.239418e-10 5.440727e-12 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:51:18 2023 <<< + >>> iteration ended at Mon Feb 20 12:59:23 2023 <<< ============== energy results (Molecule object) ============== @@ -133,23 +132,23 @@ total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) - total orbital energy: -4.4098310387e+00 ( -1.10246e+00 /electron) - hartree energy : 1.6681756106e+01 ( 4.17044e+00 /electron) - exc-corr energy : -4.0100672760e+00 ( -1.00252e+00 /electron) + total orbital energy: -4.4097831376e+00 ( -1.10245e+00 /electron) + hartree energy : 1.6681806876e+01 ( 4.17045e+00 /electron) + exc-corr energy : -4.0100766866e+00 ( -1.00252e+00 /electron) ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) - kinetic (planewave) : 9.8614028188e+00 ( 2.46535e+00 /electron) - V_local (planewave) : -4.2645184847e+01 ( -1.06613e+01 /electron) - V_nl (planewave) : 2.1018232722e-01 ( 5.25456e-02 /electron) - V_Coul (planewave) : 3.3363512212e+01 ( 8.34088e+00 /electron) - V_xc (planewave) : -5.1997435500e+00 ( -1.29994e+00 /electron) - Viral Coefficient : -1.4471809052e+00 + kinetic (planewave) : 9.8614439976e+00 ( 2.46536e+00 /electron) + V_local (planewave) : -4.2645265326e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018026777e-01 ( 5.25451e-02 /electron) + V_Coul (planewave) : 3.3363613752e+01 ( 8.34090e+00 /electron) + V_xc (planewave) : -5.1997558296e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471741804e+00 orbital energy: - -2.5265267e-01 ( -6.875eV) - -3.5266167e-01 ( -9.596eV) - -5.0407048e-01 ( -13.717eV) - -1.0955307e+00 ( -29.811eV) + -2.5264682e-01 ( -6.875eV) + -3.5265599e-01 ( -9.596eV) + -5.0406540e-01 ( -13.716eV) + -1.0955234e+00 ( -29.811eV) == Center of Charge == @@ -160,7 +159,7 @@ ionic = ( 0.3418 -0.1460 -0.1893 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0648 -0.0818 -0.4407 ) au +mu = ( 0.0649 -0.0819 -0.4407 ) au |mu| = 0.4529 au ( 1.1511 Debye ) @@ -191,7 +190,7 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au 1 O -6.416 6.000 -0.416 2 H -0.792 1.000 0.208 3 H -0.792 1.000 0.208 - Total Q -8.000 8.000 -0.000 + Total Q -8.000 8.000 0.000 Gaussian coefficients of model density @@ -208,25 +207,25 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au ----------------- cputime in seconds - prologue : 1.158e-01 - main loop : 9.264e+00 - epilogue : 8.508e-03 - total : 9.388e+00 - cputime/step: 2.932e-02 ( 316 evaluations, 97 linesearches) + prologue : 6.541e-02 + main loop : 7.598e+00 + epilogue : 9.369e-03 + total : 7.673e+00 + cputime/step: 2.846e-02 ( 267 evaluations, 81 linesearches) Time spent doing total step percent - total time 9.361045e+00 2.962356e-02 100.00% - total FFT time 4.391524e+00 1.389723e-02 46.91% - lagrange multipliers 1.000841e-03 3.167218e-06 0.01% - local potentials 4.544660e-04 1.438184e-06 0.00% - non-local potentials 2.664875e-01 8.433148e-04 2.85% - ffm_dgemm 4.429686e-02 1.401799e-04 0.47% - fmf_dgemm 9.898879e-02 3.132557e-04 1.06% - m_diagonalize 6.658380e-04 2.107082e-06 0.01% - mmm_multiply 1.051730e-04 3.328259e-07 0.00% - SCVtrans 2.827170e-04 8.946741e-07 0.00% + total time 7.677869e+00 2.875606e-02 100.00% + total FFT time 2.887458e+00 1.081445e-02 37.61% + lagrange multipliers 2.396212e-03 8.974577e-06 0.03% + local potentials 4.929980e-04 1.846434e-06 0.01% + non-local potentials 2.540346e-01 9.514405e-04 3.31% + ffm_dgemm 8.381994e-02 3.139324e-04 1.09% + fmf_dgemm 8.565055e-02 3.207886e-04 1.12% + m_diagonalize 5.784450e-04 2.166461e-06 0.01% + mmm_multiply 5.265100e-05 1.971948e-07 0.00% + SCVtrans 2.165860e-04 8.111835e-07 0.00% - >>> job completed at Wed Feb 8 15:51:18 2023 <<< + >>> job completed at Mon Feb 20 12:59:23 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -240,7 +239,7 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:51:18 2023 <<< + >>> job started at Mon Feb 20 12:59:23 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -343,17 +342,17 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:51:18 2023 <<< + >>> iteration started at Mon Feb 20 12:59:23 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.709563334317e+01 -6.201449e-04 4.252710e-06 - 20 -1.709727702922e+01 -1.395575e-05 2.324062e-07 - 30 -1.709728935247e+01 -1.652084e-07 9.382706e-10 - 40 -1.709728957157e+01 -1.886704e-09 1.155902e-11 - 50 -1.709728957460e+01 -8.623040e-10 2.854954e-12 + 10 -1.709563331677e+01 -6.201473e-04 4.252837e-06 + 20 -1.709727702920e+01 -1.395637e-05 2.324058e-07 + 30 -1.709728935245e+01 -1.652119e-07 9.383450e-10 + 40 -1.709728957157e+01 -1.887344e-09 1.156678e-11 + 50 -1.709728957459e+01 -8.627055e-10 2.856983e-12 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:51:33 2023 <<< + >>> iteration ended at Mon Feb 20 12:59:38 2023 <<< ============== energy results (Molecule object) ============== @@ -362,21 +361,21 @@ mu = ( 0.0648 -0.0818 -0.4407 ) au total energy : -1.7097289575e+01 ( -5.69910e+00 /ion) - total orbital energy: -4.0996983104e+00 ( -1.02492e+00 /electron) - hartree energy : 1.7847984194e+01 ( 4.46200e+00 /electron) - exc-corr energy : -4.2204936652e+00 ( -1.05512e+00 /electron) + total orbital energy: -4.0996983017e+00 ( -1.02492e+00 /electron) + hartree energy : 1.7847984203e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204936664e+00 ( -1.05512e+00 /electron) ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) - kinetic (planewave) : 1.2079256812e+01 ( 3.01981e+00 /electron) - V_local (planewave) : -4.5359046100e+01 ( -1.13398e+01 /electron) - V_nl (planewave) : -1.0416296625e+00 ( -2.60407e-01 /electron) - V_Coul (planewave) : 3.5695968387e+01 ( 8.92399e+00 /electron) - V_xc (planewave) : -5.4742477473e+00 ( -1.36856e+00 /electron) - Viral Coefficient : -1.3393998798e+00 + kinetic (planewave) : 1.2079256817e+01 ( 3.01981e+00 /electron) + V_local (planewave) : -4.5359046108e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416296672e+00 ( -2.60407e-01 /electron) + V_Coul (planewave) : 3.5695968406e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742477490e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393998790e+00 orbital energy: -2.6700298e-01 ( -7.266eV) - -3.3720536e-01 ( -9.176eV) + -3.3720535e-01 ( -9.176eV) -5.0189171e-01 ( -13.657eV) -9.4374911e-01 ( -25.681eV) @@ -420,7 +419,7 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au 1 O -6.631 6.000 -0.631 2 H -0.684 1.000 0.316 3 H -0.685 1.000 0.315 - Total Q -8.000 8.000 0.000 + Total Q -8.000 8.000 -0.000 Gaussian coefficients of model density @@ -437,25 +436,25 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au ----------------- cputime in seconds - prologue : 1.750e-01 - main loop : 1.525e+01 - epilogue : 2.840e-02 - total : 1.546e+01 - cputime/step: 1.038e-01 ( 147 evaluations, 43 linesearches) + prologue : 1.759e-01 + main loop : 1.530e+01 + epilogue : 3.071e-02 + total : 1.551e+01 + cputime/step: 1.041e-01 ( 147 evaluations, 43 linesearches) Time spent doing total step percent - total time 2.486473e+01 1.691478e-01 100.00% - total FFT time 1.180442e+01 8.030220e-02 47.47% - lagrange multipliers 5.373788e-03 3.655638e-05 0.02% - local potentials 1.815201e-03 1.234831e-05 0.01% - non-local potentials 6.301919e-01 4.287020e-03 2.53% - ffm_dgemm 1.205239e-01 8.198904e-04 0.48% - fmf_dgemm 2.346519e-01 1.596271e-03 0.94% - m_diagonalize 9.745520e-04 6.629605e-06 0.00% - mmm_multiply 1.509190e-04 1.026660e-06 0.00% - SCVtrans 4.188950e-04 2.849626e-06 0.00% + total time 2.323960e+01 1.580925e-01 100.00% + total FFT time 9.001530e+00 6.123490e-02 38.73% + lagrange multipliers 1.081922e-02 7.360016e-05 0.05% + local potentials 1.837175e-03 1.249779e-05 0.01% + non-local potentials 6.505598e-01 4.425577e-03 2.80% + ffm_dgemm 2.219660e-01 1.509973e-03 0.96% + fmf_dgemm 2.288675e-01 1.556921e-03 0.98% + m_diagonalize 9.273830e-04 6.308728e-06 0.00% + mmm_multiply 9.796900e-05 6.664558e-07 0.00% + SCVtrans 3.439250e-04 2.339626e-06 0.00% - >>> job completed at Wed Feb 8 15:51:33 2023 <<< + >>> job completed at Mon Feb 20 12:59:38 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -469,7 +468,7 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:51:33 2023 <<< + >>> job started at Mon Feb 20 12:59:38 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -575,17 +574,17 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:51:34 2023 <<< + >>> iteration started at Mon Feb 20 12:59:38 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 steepest descent iterations performed - 10 -1.719854750853e+01 -5.739066e-05 1.086836e-06 - 20 -1.719866697103e+01 -1.561353e-06 7.029039e-08 - 30 -1.719867013369e+01 -4.633685e-08 1.534758e-10 - 40 -1.719867027116e+01 -2.335167e-09 4.231098e-11 - 50 -1.719867027638e+01 -8.363159e-10 1.415691e-11 + 10 -1.719854750859e+01 -5.739063e-05 1.086836e-06 + 20 -1.719866697103e+01 -1.561352e-06 7.029033e-08 + 30 -1.719867013369e+01 -4.633695e-08 1.534761e-10 + 40 -1.719867027116e+01 -2.334716e-09 4.231098e-11 + 50 -1.719867027638e+01 -8.351257e-10 1.415691e-11 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:52:07 2023 <<< + >>> iteration ended at Mon Feb 20 13:00:12 2023 <<< ============== energy results (Molecule object) ============== @@ -601,18 +600,18 @@ mu = ( 0.0958 -0.1200 -0.6599 ) au total energy : -1.7198670276e+01 ( -5.73289e+00 /ion) - total orbital energy: -4.1186005526e+00 ( -1.02965e+00 /electron) + total orbital energy: -4.1186005525e+00 ( -1.02965e+00 /electron) hartree energy : 1.8012763373e+01 ( 4.50319e+00 /electron) - exc-corr energy : -4.2447731088e+00 ( -1.06119e+00 /electron) - APC energy : -9.9121231907e-03 ( -3.30404e-03 /ion) + exc-corr energy : -4.2447731089e+00 ( -1.06119e+00 /electron) + APC energy : -9.9121231916e-03 ( -3.30404e-03 /ion) ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) kinetic (planewave) : 1.2411600602e+01 ( 3.10290e+00 /electron) V_local (planewave) : -4.5793468974e+01 ( -1.14484e+01 /electron) V_nl (planewave) : -1.2574819137e+00 ( -3.14370e-01 /electron) - V_Coul (planewave) : 3.6025526746e+01 ( 9.00638e+00 /electron) + V_Coul (planewave) : 3.6025526747e+01 ( 9.00638e+00 /electron) V_xc (planewave) : -5.5047770128e+00 ( -1.37619e+00 /electron) - K.S. V_APC energy : -8.5963533405e-02 ( -2.86545e-02 /ion) + K.S. V_APC energy : -8.5963533407e-02 ( -2.86545e-02 /ion) Viral Coefficient : -1.3318347637e+00 orbital energy: @@ -691,25 +690,25 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ----------------- cputime in seconds - prologue : 2.776e-01 - main loop : 3.341e+01 - epilogue : 8.123e-02 - total : 3.377e+01 - cputime/step: 2.258e-01 ( 148 evaluations, 44 linesearches) + prologue : 2.824e-01 + main loop : 3.353e+01 + epilogue : 8.889e-02 + total : 3.390e+01 + cputime/step: 2.266e-01 ( 148 evaluations, 44 linesearches) Time spent doing total step percent - total time 5.870426e+01 3.966504e-01 100.00% - total FFT time 2.757222e+01 1.862988e-01 46.97% - lagrange multipliers 1.439599e-02 9.727022e-05 0.02% - local potentials 2.612066e-01 1.764910e-03 0.44% - non-local potentials 1.313983e+00 8.878267e-03 2.24% - ffm_dgemm 2.830021e-01 1.912177e-03 0.48% - fmf_dgemm 5.364307e-01 3.624532e-03 0.91% - m_diagonalize 1.321422e-03 8.928527e-06 0.00% - mmm_multiply 2.068650e-04 1.397736e-06 0.00% - SCVtrans 6.028430e-04 4.073264e-06 0.00% + total time 5.719710e+01 3.864669e-01 100.00% + total FFT time 2.218099e+01 1.498716e-01 38.78% + lagrange multipliers 2.714469e-02 1.834101e-04 0.05% + local potentials 2.551341e-01 1.723879e-03 0.45% + non-local potentials 1.391154e+00 9.399686e-03 2.43% + ffm_dgemm 4.908890e-01 3.316818e-03 0.86% + fmf_dgemm 5.523412e-01 3.732035e-03 0.97% + m_diagonalize 1.296268e-03 8.758568e-06 0.00% + mmm_multiply 1.409640e-04 9.524595e-07 0.00% + SCVtrans 4.956650e-04 3.349088e-06 0.00% - >>> job completed at Wed Feb 8 15:52:07 2023 <<< + >>> job completed at Mon Feb 20 13:00:12 2023 <<< ***************************************************** * * * PWDFT PSPW Calculation * @@ -723,7 +722,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au * Abhishek Bagusetty, David H. Bross, ... * * * ***************************************************** - >>> job started at Wed Feb 8 15:52:07 2023 <<< + >>> job started at Mon Feb 20 13:00:12 2023 <<< psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps @@ -822,12 +821,12 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ============ Grassmann conjugate gradient iteration ============ - >>> iteration started at Wed Feb 8 15:52:07 2023 <<< + >>> iteration started at Mon Feb 20 13:00:12 2023 <<< iter. Energy DeltaE DeltaRho ---------------------------------------------------------------- - 10 -1.719867286753e+01 -6.805578e-10 2.321480e-11 + 10 -1.719867286753e+01 -6.807959e-10 2.321477e-11 *** tolerance ok. iteration terminated - >>> iteration ended at Wed Feb 8 15:52:08 2023 <<< + >>> iteration ended at Mon Feb 20 13:00:13 2023 <<< ============== energy results (Molecule object) ============== @@ -843,18 +842,18 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au total energy : -1.7198672868e+01 ( -5.73289e+00 /ion) - total orbital energy: -4.1185877729e+00 ( -1.02965e+00 /electron) + total orbital energy: -4.1185877728e+00 ( -1.02965e+00 /electron) hartree energy : 1.8012764978e+01 ( 4.50319e+00 /electron) exc-corr energy : -4.2447737993e+00 ( -1.06119e+00 /electron) - APC energy : -9.9146481390e-03 ( -3.30488e-03 /ion) + APC energy : -9.9146481408e-03 ( -3.30488e-03 /ion) ion-ion energy : 3.5966070435e+00 ( 1.19887e+00 /ion) kinetic (planewave) : 1.2411604235e+01 ( 3.10290e+00 /electron) V_local (planewave) : -4.5793466800e+01 ( -1.14484e+01 /electron) - V_nl (planewave) : -1.2574773463e+00 ( -3.14369e-01 /electron) + V_nl (planewave) : -1.2574773464e+00 ( -3.14369e-01 /electron) V_Coul (planewave) : 3.6025529957e+01 ( 9.00638e+00 /electron) - V_xc (planewave) : -5.5047778182e+00 ( -1.37619e+00 /electron) - K.S. V_APC energy : -8.5983469376e-02 ( -2.86612e-02 /ion) + V_xc (planewave) : -5.5047778183e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5983469374e-02 ( -2.86612e-02 /ion) Viral Coefficient : -1.3318336369e+00 orbital energy: @@ -916,7 +915,7 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au 1 O -6.743 6.000 -0.743 2 H -0.628 1.000 0.372 3 H -0.630 1.000 0.370 - Total Q -8.000 8.000 0.000 + Total Q -8.000 8.000 -0.000 Gaussian coefficients of model density @@ -933,22 +932,2200 @@ mu = ( 0.1153 -0.1410 -0.7838 ) au ----------------- cputime in seconds - prologue : 1.915e-01 - main loop : 9.137e-01 - epilogue : 8.119e-02 - total : 1.186e+00 - cputime/step: 2.284e-01 ( 4 evaluations, 1 linesearches) + prologue : 1.942e-01 + main loop : 9.251e-01 + epilogue : 8.871e-02 + total : 1.208e+00 + cputime/step: 2.313e-01 ( 4 evaluations, 1 linesearches) Time spent doing total step percent - total time 5.992501e+01 1.498125e+01 100.00% - total FFT time 2.799652e+01 6.999131e+00 46.72% - lagrange multipliers 1.439599e-02 3.598998e-03 0.02% - local potentials 2.731576e-01 6.828941e-02 0.46% - non-local potentials 1.343674e+00 3.359185e-01 2.24% - ffm_dgemm 2.875073e-01 7.187682e-02 0.48% - fmf_dgemm 5.430685e-01 1.357671e-01 0.91% - m_diagonalize 1.342049e-03 3.355122e-04 0.00% - mmm_multiply 2.087340e-04 5.218350e-05 0.00% - SCVtrans 6.080600e-04 1.520150e-04 0.00% + total time 5.844822e+01 1.461205e+01 100.00% + total FFT time 2.253788e+01 5.634470e+00 38.56% + lagrange multipliers 2.714469e-02 6.786172e-03 0.05% + local potentials 2.669456e-01 6.673640e-02 0.46% + non-local potentials 1.424462e+00 3.561155e-01 2.44% + ffm_dgemm 4.980762e-01 1.245191e-01 0.85% + fmf_dgemm 5.595647e-01 1.398912e-01 0.96% + m_diagonalize 1.316873e-03 3.292183e-04 0.00% + mmm_multiply 1.425090e-04 3.562725e-05 0.00% + SCVtrans 4.998940e-04 1.249735e-04 0.00% - >>> job completed at Wed Feb 8 15:52:08 2023 <<< + >>> job completed at Mon Feb 20 13:00:13 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:13 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03219 + APC u: 2 0.01849 + APC u: 3 0.01918 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06270 ) - atomic mass = 15.995 + 2 H ( 1.51756 0.69753 -0.96698 ) - atomic mass = 1.008 + 3 H ( -0.61520 -1.26530 -0.92331 ) - atomic mass = 1.008 + G.C. ( 0.40256 -0.22259 -0.60920 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:14 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868062972e+01 -9.425918e-10 5.922221e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:16 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032194911 0.018485184 0.019184100 + + APC Point Charges: + -0.742638641 0.372241291 0.370397350 + + + total energy : -1.7198680630e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185937828e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012723256e+01 ( 4.50318e+00 /electron) + exc-corr energy : -4.2447666970e+00 ( -1.06119e+00 /electron) + APC energy : -9.9224962706e-03 ( -3.30750e-03 /ion) + ion-ion energy : 3.5965135890e+00 ( 1.19884e+00 /ion) + + kinetic (planewave) : 1.2411587836e+01 ( 3.10290e+00 /electron) + V_local (planewave) : -4.5793387800e+01 ( -1.14483e+01 /electron) + V_nl (planewave) : -1.2574717978e+00 ( -3.14368e-01 /electron) + V_Coul (planewave) : 3.6025446511e+01 ( 9.00636e+00 /electron) + V_xc (planewave) : -5.5047685322e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.6043480840e-02 ( -2.86812e-02 /ion) + Viral Coefficient : -1.3318345595e+00 + + orbital energy: + -2.7468030e-01 ( -7.474eV) + -3.4394195e-01 ( -9.359eV) + -5.0663062e-01 ( -13.786eV) + -9.3404403e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7839 ) au +|mu| = 0.8048 au ( 2.0454 Debye ) + + + Ion Forces (au): + 1 O ( 0.00015 -0.00159 0.00561 ) + 2 H ( -0.00084 -0.00158 -0.00227 ) + 3 H ( 0.00230 0.00170 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032194911 0.018485184 0.019184100 + + APC Point Charges: + -0.742638641 0.372241291 0.370397350 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.098 -2.075 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.916e-01 + main loop : 2.278e+00 + epilogue : 8.903e-02 + total : 2.559e+00 + cputime/step: 2.278e-01 ( 10 evaluations, 3 linesearches) + + Time spent doing total step percent + total time 6.103553e+01 6.103553e+00 100.00% + total FFT time 2.342587e+01 2.342587e+00 38.38% + lagrange multipliers 2.714469e-02 2.714469e-03 0.04% + local potentials 2.887727e-01 2.887727e-02 0.47% + non-local potentials 1.486650e+00 1.486650e-01 2.44% + ffm_dgemm 5.165938e-01 5.165938e-02 0.85% + fmf_dgemm 5.811251e-01 5.811251e-02 0.95% + m_diagonalize 1.354440e-03 1.354440e-04 0.00% + mmm_multiply 1.461520e-04 1.461520e-05 0.00% + SCVtrans 5.096160e-04 5.096160e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:16 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:16 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03223 + APC u: 2 0.01850 + APC u: 3 0.01920 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06272 ) - atomic mass = 15.995 + 2 H ( 1.51757 0.69750 -0.96708 ) - atomic mass = 1.008 + 3 H ( -0.61515 -1.26529 -0.92340 ) - atomic mass = 1.008 + G.C. ( 0.40258 -0.22259 -0.60925 ) + C.O.M. ( 0.32163 -0.12058 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:16 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719869353513e+01 -6.996892e-10 1.974356e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032228045 0.018501626 0.019200864 + + APC Point Charges: + -0.742700321 0.372273084 0.370427237 + + + total energy : -1.7198693535e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1186507914e+00 ( -1.02966e+00 /electron) + hartree energy : 1.8012603696e+01 ( 4.50315e+00 /electron) + exc-corr energy : -4.2447443787e+00 ( -1.06119e+00 /electron) + APC energy : -9.9355992608e-03 ( -3.31187e-03 /ion) + ion-ion energy : 3.5963580889e+00 ( 1.19879e+00 /ion) + + kinetic (planewave) : 1.2411482266e+01 ( 3.10287e+00 /electron) + V_local (planewave) : -4.5793167644e+01 ( -1.14483e+01 /electron) + V_nl (planewave) : -1.2574332540e+00 ( -3.14358e-01 /electron) + V_Coul (planewave) : 3.6025207393e+01 ( 9.00630e+00 /electron) + V_xc (planewave) : -5.5047395518e+00 ( -1.37618e+00 /electron) + K.S. V_APC energy : -8.6143289859e-02 ( -2.87144e-02 /ion) + Viral Coefficient : -1.3318419753e+00 + + orbital energy: + -2.7469140e-01 ( -7.475eV) + -3.4396624e-01 ( -9.360eV) + -5.0661933e-01 ( -13.786eV) + -9.3404843e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7840 ) au +|mu| = 0.8049 au ( 2.0458 Debye ) + + + Ion Forces (au): + 1 O ( 0.00017 -0.00159 0.00555 ) + 2 H ( -0.00085 -0.00159 -0.00225 ) + 3 H ( 0.00230 0.00170 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032228045 0.018501626 0.019200864 + + APC Point Charges: + -0.742700321 0.372273084 0.370427237 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.098 -2.075 -3.570 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.934e-01 + main loop : 3.645e+00 + epilogue : 8.890e-02 + total : 3.928e+00 + cputime/step: 2.278e-01 ( 16 evaluations, 5 linesearches) + + Time spent doing total step percent + total time 6.499079e+01 4.061924e+00 100.00% + total FFT time 2.485307e+01 1.553317e+00 38.24% + lagrange multipliers 2.714469e-02 1.696543e-03 0.04% + local potentials 3.208754e-01 2.005472e-02 0.49% + non-local potentials 1.577413e+00 9.858830e-02 2.43% + ffm_dgemm 5.462850e-01 3.414281e-02 0.84% + fmf_dgemm 6.172050e-01 3.857532e-02 0.95% + m_diagonalize 1.409547e-03 8.809669e-05 0.00% + mmm_multiply 1.509580e-04 9.434875e-06 0.00% + SCVtrans 5.279350e-04 3.299594e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03227 + APC u: 2 0.01852 + APC u: 3 0.01922 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06274 ) - atomic mass = 15.995 + 2 H ( 1.51759 0.69745 -0.96723 ) - atomic mass = 1.008 + 3 H ( -0.61508 -1.26528 -0.92351 ) - atomic mass = 1.008 + G.C. ( 0.40260 -0.22261 -0.60934 ) + C.O.M. ( 0.32164 -0.12058 -0.05010 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871153462e+01 -6.391758e-10 1.229918e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032274243 0.018524540 0.019224223 + + APC Point Charges: + -0.742788677 0.372316049 0.370472628 + + + total energy : -1.7198711535e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1187171364e+00 ( -1.02968e+00 /electron) + hartree energy : 1.8012450719e+01 ( 4.50311e+00 /electron) + exc-corr energy : -4.2447163276e+00 ( -1.06118e+00 /electron) + APC energy : -9.9539102235e-03 ( -3.31797e-03 /ion) + ion-ion energy : 3.5961410380e+00 ( 1.19871e+00 /ion) + + kinetic (planewave) : 1.2411346542e+01 ( 3.10284e+00 /electron) + V_local (planewave) : -4.5792882362e+01 ( -1.14482e+01 /electron) + V_nl (planewave) : -1.2573797281e+00 ( -3.14345e-01 /electron) + V_Coul (planewave) : 3.6024901437e+01 ( 9.00623e+00 /electron) + V_xc (planewave) : -5.5047030248e+00 ( -1.37618e+00 /electron) + K.S. V_APC energy : -8.6282495389e-02 ( -2.87608e-02 /ion) + Viral Coefficient : -1.3318509497e+00 + + orbital energy: + -2.7470533e-01 ( -7.475eV) + -3.4399929e-01 ( -9.361eV) + -5.0660134e-01 ( -13.785eV) + -9.3405260e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1154 -0.1410 -0.7843 ) au +|mu| = 0.8052 au ( 2.0464 Debye ) + + + Ion Forces (au): + 1 O ( 0.00019 -0.00159 0.00550 ) + 2 H ( -0.00088 -0.00160 -0.00222 ) + 3 H ( 0.00230 0.00170 -0.00148 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032274243 0.018524540 0.019224223 + + APC Point Charges: + -0.742788677 0.372316049 0.370472628 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.098 -2.074 -3.571 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.927e-01 + main loop : 4.317e+00 + epilogue : 8.818e-02 + total : 4.598e+00 + cputime/step: 2.272e-01 ( 19 evaluations, 6 linesearches) + + Time spent doing total step percent + total time 6.961816e+01 3.664114e+00 100.00% + total FFT time 2.654570e+01 1.397142e+00 38.13% + lagrange multipliers 2.714469e-02 1.428668e-03 0.04% + local potentials 3.578721e-01 1.883537e-02 0.51% + non-local potentials 1.681791e+00 8.851531e-02 2.42% + ffm_dgemm 5.817009e-01 3.061584e-02 0.84% + fmf_dgemm 6.604804e-01 3.476212e-02 0.95% + m_diagonalize 1.469262e-03 7.732958e-05 0.00% + mmm_multiply 1.588480e-04 8.360421e-06 0.00% + SCVtrans 5.496380e-04 2.892832e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:25 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:25 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03233 + APC u: 2 0.01855 + APC u: 3 0.01925 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06277 ) - atomic mass = 15.995 + 2 H ( 1.51761 0.69739 -0.96741 ) - atomic mass = 1.008 + 3 H ( -0.61499 -1.26526 -0.92367 ) - atomic mass = 1.008 + G.C. ( 0.40264 -0.22262 -0.60944 ) + C.O.M. ( 0.32164 -0.12058 -0.05010 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:25 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873455954e+01 -9.002363e-10 1.652790e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:29 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032333312 0.018553820 0.019254068 + + APC Point Charges: + -0.742896600 0.372369363 0.370527237 + + + total energy : -1.7198734560e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1187908835e+00 ( -1.02970e+00 /electron) + hartree energy : 1.8012266744e+01 ( 4.50307e+00 /electron) + exc-corr energy : -4.2446829039e+00 ( -1.06117e+00 /electron) + APC energy : -9.9772770239e-03 ( -3.32576e-03 /ion) + ion-ion energy : 3.5958632816e+00 ( 1.19862e+00 /ion) + + kinetic (planewave) : 1.2411184746e+01 ( 3.10280e+00 /electron) + V_local (planewave) : -4.5792534956e+01 ( -1.14481e+01 /electron) + V_nl (planewave) : -1.2573146458e+00 ( -3.14329e-01 /electron) + V_Coul (planewave) : 3.6024533487e+01 ( 9.00613e+00 /electron) + V_xc (planewave) : -5.5046595151e+00 ( -1.37616e+00 /electron) + K.S. V_APC energy : -8.6460451910e-02 ( -2.88202e-02 /ion) + Viral Coefficient : -1.3318612178e+00 + + orbital energy: + -2.7472182e-01 ( -7.476eV) + -3.4404031e-01 ( -9.362eV) + -5.0657672e-01 ( -13.785eV) + -9.3405660e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1155 -0.1411 -0.7846 ) au +|mu| = 0.8055 au ( 2.0472 Debye ) + + + Ion Forces (au): + 1 O ( 0.00022 -0.00158 0.00544 ) + 2 H ( -0.00091 -0.00162 -0.00217 ) + 3 H ( 0.00230 0.00171 -0.00146 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032333312 0.018553820 0.019254068 + + APC Point Charges: + -0.742896600 0.372369363 0.370527237 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.099 -2.073 -3.571 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.778 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.928e-01 + main loop : 4.538e+00 + epilogue : 8.852e-02 + total : 4.819e+00 + cputime/step: 2.269e-01 ( 20 evaluations, 6 linesearches) + + Time spent doing total step percent + total time 7.446701e+01 3.723351e+00 100.00% + total FFT time 2.832434e+01 1.416217e+00 38.04% + lagrange multipliers 2.714469e-02 1.357234e-03 0.04% + local potentials 3.962394e-01 1.981197e-02 0.53% + non-local potentials 1.792085e+00 8.960425e-02 2.41% + ffm_dgemm 6.178273e-01 3.089137e-02 0.83% + fmf_dgemm 7.048099e-01 3.524049e-02 0.95% + m_diagonalize 1.528387e-03 7.641935e-05 0.00% + mmm_multiply 1.662550e-04 8.312750e-06 0.00% + SCVtrans 5.738570e-04 2.869285e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:29 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:29 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03241 + APC u: 2 0.01859 + APC u: 3 0.01929 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30529 -0.10000 0.06280 ) - atomic mass = 15.995 + 2 H ( 1.51764 0.69732 -0.96764 ) - atomic mass = 1.008 + 3 H ( -0.61488 -1.26524 -0.92385 ) - atomic mass = 1.008 + G.C. ( 0.40268 -0.22264 -0.60956 ) + C.O.M. ( 0.32164 -0.12059 -0.05009 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:30 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876252297e+01 -8.461818e-10 1.395325e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:35 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032405008 0.018589332 0.019290258 + + APC Point Charges: + -0.743037468 0.372435991 0.370601477 + + + total energy : -1.7198762523e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1188886919e+00 ( -1.02972e+00 /electron) + hartree energy : 1.8012034339e+01 ( 4.50301e+00 /electron) + exc-corr energy : -4.2446405558e+00 ( -1.06116e+00 /electron) + APC energy : -1.0005800955e-02 ( -3.33527e-03 /ion) + ion-ion energy : 3.5955258998e+00 ( 1.19851e+00 /ion) + + kinetic (planewave) : 1.2410979437e+01 ( 3.10274e+00 /electron) + V_local (planewave) : -4.5792100254e+01 ( -1.14480e+01 /electron) + V_nl (planewave) : -1.2572322157e+00 ( -3.14308e-01 /electron) + V_Coul (planewave) : 3.6024068679e+01 ( 9.00602e+00 /electron) + V_xc (planewave) : -5.5046043378e+00 ( -1.37615e+00 /electron) + K.S. V_APC energy : -8.6676627332e-02 ( -2.88922e-02 /ion) + Viral Coefficient : -1.3318745884e+00 + + orbital energy: + -2.7474275e-01 ( -7.476eV) + -3.4409137e-01 ( -9.363eV) + -5.0654778e-01 ( -13.784eV) + -9.3406245e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1155 -0.1411 -0.7849 ) au +|mu| = 0.8058 au ( 2.0481 Debye ) + + + Ion Forces (au): + 1 O ( 0.00027 -0.00157 0.00534 ) + 2 H ( -0.00094 -0.00164 -0.00212 ) + 3 H ( 0.00230 0.00172 -0.00143 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032405008 0.018589332 0.019290258 + + APC Point Charges: + -0.743037468 0.372435991 0.370601477 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.100 -2.071 -3.572 + 2 H 1.000 -0.718 0.775 -0.685 + 3 H 1.000 -0.718 0.777 -0.689 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.927e-01 + main loop : 5.215e+00 + epilogue : 8.872e-02 + total : 5.496e+00 + cputime/step: 2.267e-01 ( 23 evaluations, 7 linesearches) + + Time spent doing total step percent + total time 7.998954e+01 3.477806e+00 100.00% + total FFT time 3.037212e+01 1.320527e+00 37.97% + lagrange multipliers 2.714469e-02 1.180204e-03 0.03% + local potentials 4.398058e-01 1.912199e-02 0.55% + non-local potentials 1.915285e+00 8.327325e-02 2.39% + ffm_dgemm 6.598032e-01 2.868709e-02 0.82% + fmf_dgemm 7.562256e-01 3.287937e-02 0.95% + m_diagonalize 1.599001e-03 6.952178e-05 0.00% + mmm_multiply 1.751110e-04 7.613522e-06 0.00% + SCVtrans 5.969060e-04 2.595243e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:35 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:35 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03249 + APC u: 2 0.01863 + APC u: 3 0.01933 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30529 -0.10000 0.06284 ) - atomic mass = 15.995 + 2 H ( 1.51767 0.69723 -0.96791 ) - atomic mass = 1.008 + 3 H ( -0.61475 -1.26521 -0.92407 ) - atomic mass = 1.008 + G.C. ( 0.40274 -0.22266 -0.60971 ) + C.O.M. ( 0.32165 -0.12059 -0.05008 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:35 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719879531710e+01 -7.113670e-10 9.202899e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:41 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032489033 0.018630914 0.019332623 + + APC Point Charges: + -0.743206670 0.372515004 0.370691667 + + + total energy : -1.7198795317e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1189981956e+00 ( -1.02975e+00 /electron) + hartree energy : 1.8011767262e+01 ( 4.50294e+00 /electron) + exc-corr energy : -4.2445921602e+00 ( -1.06115e+00 /electron) + APC energy : -1.0039328876e-02 ( -3.34644e-03 /ion) + ion-ion energy : 3.5951302685e+00 ( 1.19838e+00 /ion) + + kinetic (planewave) : 1.2410744939e+01 ( 3.10269e+00 /electron) + V_local (planewave) : -4.5791599222e+01 ( -1.14479e+01 /electron) + V_nl (planewave) : -1.2571371697e+00 ( -3.14284e-01 /electron) + V_Coul (planewave) : 3.6023534525e+01 ( 9.00588e+00 /electron) + V_xc (planewave) : -5.5045412674e+00 ( -1.37614e+00 /electron) + K.S. V_APC energy : -8.6930094012e-02 ( -2.89767e-02 /ion) + Viral Coefficient : -1.3318896824e+00 + + orbital energy: + -2.7476661e-01 ( -7.477eV) + -3.4415074e-01 ( -9.365eV) + -5.0651298e-01 ( -13.783eV) + -9.3406877e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1156 -0.1412 -0.7854 ) au +|mu| = 0.8063 au ( 2.0493 Debye ) + + + Ion Forces (au): + 1 O ( 0.00032 -0.00155 0.00524 ) + 2 H ( -0.00099 -0.00165 -0.00206 ) + 3 H ( 0.00229 0.00172 -0.00140 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032489033 0.018630914 0.019332623 + + APC Point Charges: + -0.743206670 0.372515004 0.370691667 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.100 -2.069 -3.573 + 2 H 1.000 -0.718 0.774 -0.684 + 3 H 1.000 -0.718 0.777 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.923e-01 + main loop : 5.666e+00 + epilogue : 8.907e-02 + total : 5.948e+00 + cputime/step: 2.267e-01 ( 25 evaluations, 8 linesearches) + + Time spent doing total step percent + total time 8.596590e+01 3.438636e+00 100.00% + total FFT time 3.259459e+01 1.303784e+00 37.92% + lagrange multipliers 2.714469e-02 1.085788e-03 0.03% + local potentials 4.868001e-01 1.947200e-02 0.57% + non-local potentials 2.048151e+00 8.192602e-02 2.38% + ffm_dgemm 7.064098e-01 2.825639e-02 0.82% + fmf_dgemm 8.144868e-01 3.257947e-02 0.95% + m_diagonalize 1.676670e-03 6.706680e-05 0.00% + mmm_multiply 1.853020e-04 7.412080e-06 0.00% + SCVtrans 6.256190e-04 2.502476e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:41 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:41 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03259 + APC u: 2 0.01868 + APC u: 3 0.01938 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30528 -0.10000 0.06289 ) - atomic mass = 15.995 + 2 H ( 1.51771 0.69713 -0.96821 ) - atomic mass = 1.008 + 3 H ( -0.61460 -1.26518 -0.92432 ) - atomic mass = 1.008 + G.C. ( 0.40280 -0.22268 -0.60988 ) + C.O.M. ( 0.32165 -0.12060 -0.05007 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:41 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719883281434e+01 -8.212773e-10 9.935378e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:47 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032585034 0.018678373 0.019380962 + + APC Point Charges: + -0.743389268 0.372602597 0.370786671 + + + total energy : -1.7198832814e+01 ( -5.73294e+00 /ion) + total orbital energy: -4.1191196503e+00 ( -1.02978e+00 /electron) + hartree energy : 1.8011465801e+01 ( 4.50287e+00 /electron) + exc-corr energy : -4.2445375332e+00 ( -1.06113e+00 /electron) + APC energy : -1.0077551703e-02 ( -3.35918e-03 /ion) + ion-ion energy : 3.5946779648e+00 ( 1.19823e+00 /ion) + + kinetic (planewave) : 1.2410479209e+01 ( 3.10262e+00 /electron) + V_local (planewave) : -4.5791030717e+01 ( -1.14478e+01 /electron) + V_nl (planewave) : -1.2570296170e+00 ( -3.14257e-01 /electron) + V_Coul (planewave) : 3.6022931603e+01 ( 9.00573e+00 /electron) + V_xc (planewave) : -5.5044701283e+00 ( -1.37612e+00 /electron) + K.S. V_APC energy : -8.7219629076e-02 ( -2.90732e-02 /ion) + Viral Coefficient : -1.3319065752e+00 + + orbital energy: + -2.7479351e-01 ( -7.478eV) + -3.4421825e-01 ( -9.367eV) + -5.0647240e-01 ( -13.782eV) + -9.3407567e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0912 ) +spin down = ( 0.3274 -0.1283 -0.0912 ) + total = ( 0.3274 -0.1283 -0.0912 ) +ionic = ( 0.3418 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1157 -0.1413 -0.7859 ) au +|mu| = 0.8068 au ( 2.0505 Debye ) + + + Ion Forces (au): + 1 O ( 0.00037 -0.00154 0.00513 ) + 2 H ( -0.00104 -0.00168 -0.00198 ) + 3 H ( 0.00229 0.00173 -0.00136 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032585034 0.018678373 0.019380962 + + APC Point Charges: + -0.743389268 0.372602597 0.370786671 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.101 -2.067 -3.575 + 2 H 1.000 -0.717 0.774 -0.684 + 3 H 1.000 -0.718 0.776 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.931e-01 + main loop : 5.672e+00 + epilogue : 8.884e-02 + total : 5.954e+00 + cputime/step: 2.269e-01 ( 25 evaluations, 8 linesearches) + + Time spent doing total step percent + total time 9.194512e+01 3.677805e+00 100.00% + total FFT time 3.481826e+01 1.392731e+00 37.87% + lagrange multipliers 2.714469e-02 1.085788e-03 0.03% + local potentials 5.336301e-01 2.134520e-02 0.58% + non-local potentials 2.181308e+00 8.725233e-02 2.37% + ffm_dgemm 7.530801e-01 3.012321e-02 0.82% + fmf_dgemm 8.723730e-01 3.489492e-02 0.95% + m_diagonalize 1.754364e-03 7.017456e-05 0.00% + mmm_multiply 1.935130e-04 7.740520e-06 0.00% + SCVtrans 6.530430e-04 2.612172e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:47 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:47 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01873 + APC u: 3 0.01944 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30528 -0.10000 0.06294 ) - atomic mass = 15.995 + 2 H ( 1.51774 0.69702 -0.96856 ) - atomic mass = 1.008 + 3 H ( -0.61443 -1.26514 -0.92461 ) - atomic mass = 1.008 + G.C. ( 0.40286 -0.22271 -0.61007 ) + C.O.M. ( 0.32166 -0.12060 -0.05005 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719887486952e+01 -7.188135e-10 8.388433e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:00:53 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032692607 0.018731490 0.019435046 + + APC Point Charges: + -0.743603917 0.372702677 0.370901241 + + + total energy : -1.7198874870e+01 ( -5.73296e+00 /ion) + total orbital energy: -4.1192579514e+00 ( -1.02981e+00 /electron) + hartree energy : 1.8011125306e+01 ( 4.50278e+00 /electron) + exc-corr energy : -4.2444759539e+00 ( -1.06112e+00 /electron) + APC energy : -1.0120591006e-02 ( -3.37353e-03 /ion) + ion-ion energy : 3.5941707474e+00 ( 1.19806e+00 /ion) + + kinetic (planewave) : 1.2410179676e+01 ( 3.10254e+00 /electron) + V_local (planewave) : -4.5790391092e+01 ( -1.14476e+01 /electron) + V_nl (planewave) : -1.2569072636e+00 ( -3.14227e-01 /electron) + V_Coul (planewave) : 3.6022250612e+01 ( 9.00556e+00 /electron) + V_xc (planewave) : -5.5043898840e+00 ( -1.37610e+00 /electron) + K.S. V_APC energy : -8.7544301393e-02 ( -2.91814e-02 /ion) + Viral Coefficient : -1.3319257302e+00 + + orbital energy: + -2.7482381e-01 ( -7.478eV) + -3.4429460e-01 ( -9.369eV) + -5.0642683e-01 ( -13.781eV) + -9.3408373e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0911 ) +spin down = ( 0.3274 -0.1283 -0.0911 ) + total = ( 0.3274 -0.1283 -0.0911 ) +ionic = ( 0.3419 -0.1460 -0.1894 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1414 -0.7864 ) au +|mu| = 0.8074 au ( 2.0520 Debye ) + + + Ion Forces (au): + 1 O ( 0.00043 -0.00152 0.00500 ) + 2 H ( -0.00109 -0.00170 -0.00190 ) + 3 H ( 0.00228 0.00174 -0.00131 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032692607 0.018731490 0.019435046 + + APC Point Charges: + -0.743603917 0.372702677 0.370901241 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.744 6.000 -0.744 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.103 -2.065 -3.576 + 2 H 1.000 -0.717 0.773 -0.684 + 3 H 1.000 -0.717 0.776 -0.688 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.938e-01 + main loop : 6.350e+00 + epilogue : 8.858e-02 + total : 6.632e+00 + cputime/step: 2.268e-01 ( 28 evaluations, 9 linesearches) + + Time spent doing total step percent + total time 9.860680e+01 3.521671e+00 100.00% + total FFT time 3.731012e+01 1.332504e+00 37.84% + lagrange multipliers 2.714469e-02 9.694531e-04 0.03% + local potentials 5.853232e-01 2.090440e-02 0.59% + non-local potentials 2.328379e+00 8.315638e-02 2.36% + ffm_dgemm 8.055526e-01 2.876974e-02 0.82% + fmf_dgemm 9.376022e-01 3.348579e-02 0.95% + m_diagonalize 1.842259e-03 6.579496e-05 0.00% + mmm_multiply 2.067880e-04 7.385286e-06 0.00% + SCVtrans 6.823070e-04 2.436811e-05 0.00% + + >>> job completed at Mon Feb 20 13:00:54 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Mon Feb 20 13:00:54 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03281 + APC u: 2 0.01879 + APC u: 3 0.01949 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30527 -0.10001 0.06300 ) - atomic mass = 15.995 + 2 H ( 1.51778 0.69689 -0.96894 ) - atomic mass = 1.008 + 3 H ( -0.61424 -1.26510 -0.92492 ) - atomic mass = 1.008 + G.C. ( 0.40294 -0.22274 -0.61029 ) + C.O.M. ( 0.32167 -0.12061 -0.05004 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Mon Feb 20 13:00:54 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719892131617e+01 -7.871641e-10 8.418533e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Mon Feb 20 13:01:00 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032811295 0.018790019 0.019494618 + + APC Point Charges: + -0.743829313 0.372810247 0.371019065 + + + total energy : -1.7198921316e+01 ( -5.73297e+00 /ion) + total orbital energy: -4.1194089039e+00 ( -1.02985e+00 /electron) + hartree energy : 1.8010750921e+01 ( 4.50269e+00 /electron) + exc-corr energy : -4.2444081450e+00 ( -1.06110e+00 /electron) + APC energy : -1.0168016807e-02 ( -3.38934e-03 /ion) + ion-ion energy : 3.5936106097e+00 ( 1.19787e+00 /ion) + + kinetic (planewave) : 1.2409848827e+01 ( 3.10246e+00 /electron) + V_local (planewave) : -4.5789685203e+01 ( -1.14474e+01 /electron) + V_nl (planewave) : -1.2567727989e+00 ( -3.14193e-01 /electron) + V_Coul (planewave) : 3.6021501842e+01 ( 9.00538e+00 /electron) + V_xc (planewave) : -5.5043015709e+00 ( -1.37608e+00 /electron) + K.S. V_APC energy : -8.7902490130e-02 ( -2.93008e-02 /ion) + Viral Coefficient : -1.3319467434e+00 + + orbital energy: + -2.7485717e-01 ( -7.479eV) + -3.4437897e-01 ( -9.371eV) + -5.0637576e-01 ( -13.779eV) + -9.3409255e-01 ( -25.418eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0911 ) +spin down = ( 0.3274 -0.1283 -0.0911 ) + total = ( 0.3274 -0.1283 -0.0911 ) +ionic = ( 0.3419 -0.1460 -0.1895 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1159 -0.1415 -0.7870 ) au +|mu| = 0.8080 au ( 2.0536 Debye ) + + + Ion Forces (au): + 1 O ( 0.00050 -0.00151 0.00486 ) + 2 H ( -0.00115 -0.00172 -0.00181 ) + 3 H ( 0.00228 0.00175 -0.00126 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032811295 0.018790019 0.019494618 + + APC Point Charges: + -0.743829313 0.372810247 0.371019065 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.744 6.000 -0.744 + 2 H -0.627 1.000 0.373 + 3 H -0.629 1.000 0.371 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.104 -2.063 -3.577 + 2 H 1.000 -0.717 0.773 -0.683 + 3 H 1.000 -0.717 0.775 -0.687 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.925e-01 + main loop : 6.583e+00 + epilogue : 8.882e-02 + total : 6.864e+00 + cputime/step: 2.270e-01 ( 29 evaluations, 9 linesearches) + + Time spent doing total step percent + total time 1.055024e+02 3.638015e+00 100.00% + total FFT time 3.989664e+01 1.375746e+00 37.82% + lagrange multipliers 2.714469e-02 9.360237e-04 0.03% + local potentials 6.390493e-01 2.203618e-02 0.61% + non-local potentials 2.480554e+00 8.553635e-02 2.35% + ffm_dgemm 8.586655e-01 2.960916e-02 0.81% + fmf_dgemm 1.003600e+00 3.460691e-02 0.95% + m_diagonalize 1.931024e-03 6.658703e-05 0.00% + mmm_multiply 2.167160e-04 7.472966e-06 0.00% + SCVtrans 7.112570e-04 2.452610e-05 0.00% + + >>> job completed at Mon Feb 20 13:01:00 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 index 177c9fdf5b..35ec3cac0c 100644 --- a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.mpi.1 @@ -94,7 +94,7 @@ fix_modify 2 energy yes thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press thermo 1 -run 2 +run 10 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -115,24 +115,32 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press - 0 0 0 0 0.95937448 -170.68735 -169.72797 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 - 1 1.3827511 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 - 2 4.3658207 4.6633575 0.069502914 0.95924532 -170.70698 -169.74773 3.3333254 0 -10627.871 -10794.286 -10794.216 -383.31463 -Loop time of 4.36586 on 1 procs for 2 steps with 6 atoms + 0 0 0 0 0.95937448 -170.68735 -169.72798 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 + 1 1.3998539 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 + 2 4.2727994 4.6633575 0.069502914 0.95924532 -170.70698 -169.74773 3.3333254 0 -10627.871 -10794.286 -10794.216 -383.31463 + 3 8.6537003 10.410148 0.15515337 0.95908482 -170.73725 -169.77816 3.2558316 0 -10627.857 -10794.38 -10794.224 -393.99 + 4 14.050859 18.303344 0.27279397 0.95886179 -170.78053 -169.82167 3.1495694 0 -10627.837 -10794.509 -10794.236 -408.93357 + 5 19.424842 28.194049 0.42020553 0.9585778 -170.83354 -169.87496 3.016716 0 -10627.813 -10794.671 -10794.251 -428.10518 + 6 25.315002 39.895741 0.59460812 0.95823491 -170.90236 -169.94412 2.8599973 0 -10627.779 -10794.864 -10794.269 -451.5421 + 7 31.945826 53.187854 0.79271445 0.95783553 -170.98485 -170.02702 2.6826348 0 -10627.739 -10795.083 -10794.29 -479.20295 + 8 38.843432 67.819953 1.010792 0.95738252 -171.0742 -170.11682 2.4882829 0 -10627.697 -10795.325 -10794.314 -510.99723 + 9 46.718156 83.516497 1.2447341 0.95687915 -171.17882 -170.22194 2.2809581 0 -10627.645 -10795.586 -10794.342 -546.9588 + 10 54.366233 99.982124 1.4901386 0.95632904 -171.28928 -170.33295 2.0649603 0 -10627.594 -10795.862 -10794.372 -586.9531 +Loop time of 54.3663 on 1 procs for 10 steps with 6 atoms -Performance: 0.004 ns/day, 6063.691 hours/ns, 0.458 timesteps/s, 2.749 atom-step/s +Performance: 0.002 ns/day, 15101.736 hours/ns, 0.184 timesteps/s, 1.104 atom-step/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 | 7.572e-06 | 7.572e-06 | 7.572e-06 | 0.0 | 0.00 -Bond | 5.119e-06 | 5.119e-06 | 5.119e-06 | 0.0 | 0.00 +Pair | 3.4059e-05 | 3.4059e-05 | 3.4059e-05 | 0.0 | 0.00 +Bond | 1.1659e-05 | 1.1659e-05 | 1.1659e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.881e-06 | 2.881e-06 | 2.881e-06 | 0.0 | 0.00 -Output | 5.439e-05 | 5.439e-05 | 5.439e-05 | 0.0 | 0.00 -Modify | 4.3658 | 4.3658 | 4.3658 | 0.0 |100.00 -Other | | 6.093e-06 | | | 0.00 +Comm | 1.0583e-05 | 1.0583e-05 | 1.0583e-05 | 0.0 | 0.00 +Output | 0.00016554 | 0.00016554 | 0.00016554 | 0.0 | 0.00 +Modify | 54.366 | 54.366 | 54.366 | 0.0 |100.00 +Other | | 1.567e-05 | | | 0.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -146,4 +154,4 @@ Ave neighs/atom = 2 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:01:11 +Total wall time: 0:01:59 diff --git a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 index 3dd19335b3..f661cb2c95 100644 --- a/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 +++ b/examples/QUANTUM/NWChem/log.8Feb23.water.qmmm.plugin.2 @@ -96,8 +96,8 @@ thermo 1 variable p equal extract_setting(world_size) -mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.water.nw water.dimer.nw log.water.pwdft.qmmm.plugin.$p" command "run 1" -run 1 +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" command "run 10" +run 10 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -118,23 +118,32 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.453 | 7.453 | 7.453 Mbytes Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press - 0 0 0 0 0.95937448 -170.68735 -169.72797 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 - 1 1.2206038 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 -Loop time of 1.22062 on 2 procs for 1 steps with 6 atoms + 0 0 0 0 0.95937448 -170.68735 -169.72798 3.3962859 0 -10627.878 -10794.209 -10794.209 -374.81058 + 1 1.2511997 1.1713705 0.017458165 0.95934217 -170.68987 -169.73053 3.3804649 0 -10627.878 -10794.229 -10794.211 -376.91596 + 2 3.8385452 4.6633575 0.069502914 0.95924532 -170.70698 -169.74773 3.3333254 0 -10627.871 -10794.286 -10794.216 -383.31463 + 3 7.7938711 10.410148 0.15515337 0.95908482 -170.73725 -169.77816 3.2558316 0 -10627.857 -10794.38 -10794.224 -393.99 + 4 12.421381 18.303344 0.27279396 0.95886179 -170.78051 -169.82164 3.1495694 0 -10627.837 -10794.509 -10794.236 -408.93334 + 5 17.269932 28.194049 0.42020553 0.9585778 -170.83354 -169.87496 3.016716 0 -10627.813 -10794.671 -10794.251 -428.10518 + 6 22.792492 39.895742 0.59460814 0.95823491 -170.90235 -169.94412 2.8599973 0 -10627.779 -10794.864 -10794.269 -451.54206 + 7 28.768848 53.187856 0.79271447 0.95783553 -170.98485 -170.02701 2.6826348 0 -10627.739 -10795.083 -10794.29 -479.20292 + 8 34.74838 67.819955 1.010792 0.95738253 -171.07427 -170.11688 2.4882829 0 -10627.697 -10795.325 -10794.314 -510.99784 + 9 41.409904 83.516502 1.2447341 0.95687915 -171.17899 -170.22211 2.2809581 0 -10627.645 -10795.586 -10794.342 -546.96024 + 10 48.305399 99.982132 1.4901387 0.95632904 -171.28935 -170.33302 2.0649603 0 -10627.594 -10795.862 -10794.372 -586.95371 +Loop time of 48.3054 on 2 procs for 10 steps with 6 atoms -Performance: 0.007 ns/day, 3390.614 hours/ns, 0.819 timesteps/s, 4.916 atom-step/s -88.7% CPU use with 2 MPI tasks x no OpenMP threads +Performance: 0.002 ns/day, 13418.171 hours/ns, 0.207 timesteps/s, 1.242 atom-step/s +93.0% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.563e-06 | 4.9165e-06 | 5.27e-06 | 0.0 | 0.00 -Bond | 1.201e-06 | 2.0745e-06 | 2.948e-06 | 0.0 | 0.00 +Pair | 4.6638e-05 | 4.8108e-05 | 4.9577e-05 | 0.0 | 0.00 +Bond | 1.5399e-05 | 2.157e-05 | 2.7741e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.511e-06 | 8.0675e-06 | 8.624e-06 | 0.0 | 0.00 -Output | 1.7987e-05 | 1.9748e-05 | 2.151e-05 | 0.0 | 0.00 -Modify | 1.2206 | 1.2206 | 1.2206 | 0.0 |100.00 -Other | | 7.148e-06 | | | 0.00 +Comm | 7.9132e-05 | 8.3424e-05 | 8.7716e-05 | 0.0 | 0.00 +Output | 0.0001854 | 0.00020373 | 0.00022205 | 0.0 | 0.00 +Modify | 48.305 | 48.305 | 48.305 | 0.0 |100.00 +Other | | 4.187e-05 | | | 0.00 Nlocal: 3 ave 4 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 1 @@ -148,4 +157,4 @@ Ave neighs/atom = 2 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:01:00 +Total wall time: 0:01:45 diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 4e548a00f6..424c31692b 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -58,9 +58,9 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) addflag = 1; every = 1; connectflag = 1; + elements = nullptr; mcflag = 0; id_mcfix = nullptr; - elements = nullptr; int iarg = 3; while (iarg < narg) { @@ -96,12 +96,6 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"mc") == 0) { - if (iarg+2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); - mcflag = 1; - delete[] id_mcfix; - id_mcfix = utils::strdup(arg[iarg+1]); - iarg += 2; } else if (strcmp(arg[iarg], "elements") == 0) { const char *symbols[] = { @@ -132,7 +126,14 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) elements[i] = anum + 1; } iarg += ntypes + 1; - + + } else if (strcmp(arg[iarg],"mc") == 0) { + if (iarg+2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + mcflag = 1; + delete[] id_mcfix; + id_mcfix = utils::strdup(arg[iarg+1]); + iarg += 2; + } else error->all(FLERR, "Illegal fix mdi/qm command"); } @@ -143,16 +144,16 @@ 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 = 0; } + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = every; + if (addflag) { energy_global_flag = 1; virial_global_flag = 1; @@ -202,13 +203,11 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // 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; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; } + sumflag = 0; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) @@ -311,7 +310,7 @@ void FixMDIQM::init() if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); - ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists); + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); @@ -322,6 +321,10 @@ void FixMDIQM::init() ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); if (ierr) error->all(FLERR, "MDI: >TYPES command check"); MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: destroy(eqm_old); } + } else if (types_exists) { if (new_system) set_tqm(); else { @@ -558,7 +562,7 @@ void FixMDIQM::post_force(int vflag) // qm_virial_symmetric = fix output for global QM virial // note MDI defines virial tensor as intensive (divided by volume), LAMMPS does not - if (vflag && virialflag) { + if (vflag && virialflag && stress_exists) { ierr = MDI_Send_command("all(FLERR, "MDI: natoms > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qm has too many atoms"); + int ncount = atom->natoms; nexclude = 0; @@ -913,10 +922,8 @@ void FixMDIQM::send_natoms() if (natoms_exists) { 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); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - } else { ierr = MDI_Send_command("all(FLERR, "MDI: natoms) + if (n != nqm) error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); } } @@ -952,7 +959,7 @@ void FixMDIQM::send_elements() int ierr = MDI_Send_command(">ELEMENTS", mdicomm); if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >ELEMETNS data"); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); } /* ---------------------------------------------------------------------- diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 8b6b0e02f6..b8e06ad1ab 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -62,7 +62,8 @@ class FixMDIQM : public Fix { MDI_Comm mdicomm; int natoms_exists,celldispl_exists,elements_exists,types_exists; - + int stress_exists; + int nmax; // unit conversion factors diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp index c04cacaac3..1f4a8c156f 100644 --- a/src/MDI/fix_mdi_qmmm.cpp +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -72,10 +72,6 @@ FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) int iarg = 4; while (iarg < narg) { if (strcmp(arg[iarg], "virial") == 0) { - - // not supported for now - error->all(FLERR,"Fix mdi/qmmm command does not yet support virial option"); - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qmmm command"); if (strcmp(arg[iarg + 1], "yes") == 0) virialflag = 1; @@ -93,6 +89,7 @@ FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else error->all(FLERR, "Illegal fix mdi/qmmm command"); iarg += 2; + } else if (strcmp(arg[iarg], "elements") == 0) { const char *symbols[] = { "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", @@ -132,75 +129,27 @@ FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) global_freq = 1; extscalar = 1; - /* if (virialflag) { vector_flag = 1; size_vector = 6; + extvector = 0; } - */ - + + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = 1; energy_global_flag = 1; + virial_global_flag = 1; thermo_energy = thermo_virial = 1; + comm_forward = 1; comm_reverse = 1; - // nqm = size of fix group = total # of QM atoms - // error if nqm == natoms, should use fix mdi/qm instead - // require 3*nqm be a small INT, so can MPI_Allreduce xqm - // nmm = total # of MM atoms = all non-QM atoms - - nprocs = comm->nprocs; - bigint ngroup = group->count(igroup); - - if (ngroup == 0) error->all(FLERR,"Fix mdi/qmmm has no atoms in quantum group"); - if (ngroup == atom->natoms) error->all(FLERR,"Fix mdi/qmmm has all atoms in quantum group"); - if (3*ngroup > MAXSMALLINT) - error->all(FLERR,"Fix mdi/qmmm quantum group has too many atoms"); - nqm = ngroup; - nmm = atom->natoms - nqm; - - // QM atom memory - - memory->create(qmIDs,nqm,"mdi/qmmm:qmIDs"); - memory->create(xqm,nqm,3,"mdi/qmmm:xqm"); - memory->create(fqm,nqm,3,"mdi/qmmm:fqm"); - memory->create(qqm,nqm,"mdi/qmmm:qqm"); - memory->create(eqm,nqm,"mdi/qmmm:eqm"); - memory->create(qpotential,nqm,"mdi/qmmm:qpotential"); - memory->create(xqm_mine,nqm,3,"mdi/qmmm:xqm_mine"); - memory->create(qqm_mine,nqm,"mdi/qmmm:qqm_mine"); - memory->create(eqm_mine,nqm,"mdi/qmmm:eqm_mine"); - memory->create(qpotential_mine,nqm,"mdi/qmmm:qpotential_mine"); - memory->create(qm2owned,nqm,"mdi/qmmm:qm2owned"); - - // MM atom memory - - memory->create(mmIDs,nmm,"mdi/qmmm:mmIDs"); - memory->create(xmm,nmm,3,"mdi/qmmm:xmm"); - memory->create(fmm,nmm,3,"mdi/qmmm:fmm"); - memory->create(qmm,nmm,"mdi/qmmm:qmm"); - memory->create(emm,nmm,"mdi/qmmm:emm"); - memory->create(xmm_mine,nmm,3,"mdi/qmmm:xmm_mine"); - memory->create(qmm_mine,nmm,"mdi/qmmm:qmm_mine"); - memory->create(emm_mine,nmm,"mdi/qmmm:emm_mine"); - memory->create(mm2owned,nmm,"mdi/qmmm:mm2owned"); - - // create ordered list of QM and MM atoms IDs - - create_qm_list(); - create_mm_list(); - - // peratom Coulombic energy - - ecoul = nullptr; - ncoulmax = 0; - // mdicomm will be initialized in init() // cannot do here for a plugin library, b/c mdi plugin command comes later mdicomm = MDI_COMM_NULL; - first_send = 1; // set MDI unit conversion factors @@ -213,16 +162,68 @@ FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) unit_conversions(); + nprocs = comm->nprocs; + + // QM atom data + + nqm = nqm_last = max_nqm = 0; + + qmIDs = nullptr; + qm2owned = nullptr; + + eqm = nullptr; + tqm = nullptr; + xqm = nullptr; + fqm = nullptr; + qqm = nullptr; + qpotential = nullptr; + + eqm_mine = nullptr; + tqm_mine = nullptr; + xqm_mine = nullptr; + qqm_mine = nullptr; + qpotential_mine = nullptr; + + // MM atom data + + nmm = nmm_last = max_nmm = 0; + + mmIDs = nullptr; + mm2owned = nullptr; + + emm = nullptr; + tmm = nullptr; + xmm = nullptr; + fmm = nullptr; + qmm = nullptr; + + emm_mine = nullptr; + tmm_mine = nullptr; + xmm_mine = nullptr; + qmm_mine = nullptr; + + // peratom Coulombic energy + + ecoul = nullptr; + ncoulmax = 0; + + // per-atom data + + nmax = atom->nmax; + memory->create(array_atom,nmax,3,"mdi/qmmm:array_atom"); + // 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; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; } + sumflag = 0; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + array_atom[i][0] = array_atom[i][1] = array_atom[i][2] = 0.0; } /* ---------------------------------------------------------------------- */ @@ -240,31 +241,40 @@ FixMDIQMMM::~FixMDIQMMM() // clean up - delete [] elements; + delete[] elements; memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); memory->destroy(xqm); memory->destroy(fqm); memory->destroy(qqm); - memory->destroy(eqm); memory->destroy(qpotential); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); memory->destroy(xqm_mine); memory->destroy(qqm_mine); - memory->destroy(eqm_mine); memory->destroy(qpotential_mine); - memory->destroy(qm2owned); memory->destroy(mmIDs); + memory->destroy(mm2owned); + + memory->destroy(emm); + memory->destroy(tmm); memory->destroy(xmm); memory->destroy(fmm); memory->destroy(qmm); - memory->destroy(emm); + + memory->destroy(emm_mine); + memory->destroy(tmm_mine); memory->destroy(xmm_mine); memory->destroy(qmm_mine); - memory->destroy(emm_mine); - memory->destroy(mm2owned); memory->destroy(ecoul); + memory->destroy(array_atom); } /* ---------------------------------------------------------------------- */ @@ -327,11 +337,86 @@ void FixMDIQMMM::init() char *ptrcomm = (char *) lmp->mdicomm; memcpy(&mdicomm, ptrcomm, nbytes); } + + // check which MDI commands engine supports + + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); + MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); + if (ierr) error->all(FLERR, "MDI: >TYPES command check"); + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: POTENTIAL_AT_NUCLEI", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR,"Fix mdi/qmmm potential mode not supported by MDI engine"); + } + + if (mode == DIRECT) { + int check1,check2,check3,check4; + + ierr = MDI_Check_command_exists("@DEFAULT", ">NLATTICE", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CLATTICE", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >CLATTICE command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE", mdicomm, &check3); + if (ierr) error->all(FLERR, "MDI: >LATTICE command check"); + MPI_Bcast(&check3, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR,"Fix mdi/qmmm direct mode not supported by MDI engine"); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_ELEMENTS", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_TYPES", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + if (elements_exists && !check1) + error->all(FLERR,"Fix mdi/qmmm direct mode elements not supported by MDI engine"); + if (types_exists && !check2) + error->all(FLERR,"Fix mdi/qmmm direct mode types not supported by MDI engine"); + } } - // require per-atom charge for mode = either DIRECT or POTENTIAL - // POTENTIAL mode requires a pair style that calculates only Coulombic interactions - // can also be in conjunction with KSpace solver + // require per-atom charge + // POTENTIAL mode requires pair style to calculate only Coulombic interactions + // can be in conjunction with KSpace solver if (!atom->q_flag) error->all(FLERR,"Fix mdi/qmmm requires per-atom charge"); @@ -343,53 +428,112 @@ void FixMDIQMMM::init() if (!pair_coul) error->all(FLERR,"Fix mdi/qmmm potential requires Coulomb-only pair sub-style"); } - // send info to QM code which is often only needed once - // box size (can be resent) - // count of QM atoms - // DIRECT and POTENTIAL: number of QM atoms, QM elements - // DIRECT only: number of MM atoms, MM elements, MM charges - // NOTE: could test if QM code alreads has NATOMS, which implies it set up itself - // similar to fix mdi/qm + // determine whether a new vs incremental QMMM calc is needed + // new if first run or if + // QM/MM atom counts or QM/MM elements/types or box has changed between runs + // otherwise incremental = subsequent run of same system - if (first_send) { - first_send = 0; - - send_box(); - - int ierr; - - ierr = MDI_Send_command(">NATOMS", mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS command"); - ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + int new_system = 0; + // check if count of QM or MM atoms has changed + // on first run, old counts are 0 + + int nqm_old = nqm; + nqm = set_nqm(); + + if (nqm != nqm_old) { + if (nqm > max_nqm) reallocate_qm(); + create_qm_list(); set_qm2owned(); - set_eqm(); + new_system = 1; + } + + int nmm_old = nmm; + nmm = set_nmm(); + + if (nmm != nmm_old) { + if (nmm > max_nmm) reallocate_mm(); + create_mm_list(); + set_mm2owned(); + new_system = 1; + } + + // check if box has changed + + if (new_system) set_box(); + else { + double old_cell[9],old_cell_displ[3]; + memcpy(old_cell,qm_cell,9*sizeof(double)); + memcpy(old_cell_displ,qm_cell_displ,3*sizeof(double)); + set_box(); + for (int i = 0; i < 9; i++) + if (qm_cell[i] != old_cell[i]) new_system = 1; + for (int i = 0; i < 3; i++) + if (qm_cell_displ[i] != old_cell_displ[i]) new_system = 1; + } + + // check if QM or MM atom elements or types have changed + + if (elements && elements_exists) { + if (new_system) { + set_eqm(); + set_emm(); + } else { + int *eqm_old; + memory->create(eqm_old,nqm,"mdi/qmmm:eqm_old"); + memcpy(eqm_old,eqm,nqm*sizeof(int)); + set_eqm(); + for (int i = 0; i < nqm; i++) + if (eqm[i] != eqm_old[i]) new_system = 1; + memory->destroy(eqm_old); + + int *emm_old; + memory->create(emm_old,nmm,"mdi/qmmm:emm_old"); + memcpy(emm_old,emm,nmm*sizeof(int)); + set_emm(); + for (int i = 0; i < nmm; i++) + if (emm[i] != emm_old[i]) new_system = 1; + memory->destroy(emm_old); + } - ierr = MDI_Send_command(">ELEMENTS", mdicomm); - if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); - ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); + } else if (types_exists) { + if (new_system) { + set_tqm(); + set_tmm(); + } else { + int *tqm_old; + memory->create(tqm_old,nqm,"mdi/qmmm:tqm_old"); + memcpy(tqm_old,tqm,nqm*sizeof(int)); + set_tqm(); + for (int i = 0; i < nqm; i++) + if (tqm[i] != tqm_old[i]) new_system = 1; + memory->destroy(tqm_old); + + int *tmm_old; + memory->create(tmm_old,nmm,"mdi/qmmm:tmm_old"); + memcpy(tmm_old,tmm,nmm*sizeof(int)); + set_tmm(); + for (int i = 0; i < nmm; i++) + if (tmm[i] != tmm_old[i]) new_system = 1; + memory->destroy(tmm_old); + } + } + + // if new system, send setup info to MDI engine + // values that often won't change for QMMM simulations + // if not sending elements or types, assume engine initialized itself + + if (new_system) { + send_natoms_qm(); + send_box(); + if (elements && elements_exists) send_elements_qm(); + else if (types_exists) send_types_qm(); + nqm_last = nqm; if (mode == DIRECT) { - ierr = MDI_Send_command(">NLATTICE", mdicomm); - if (ierr) error->all(FLERR, "MDI: >NLATTICE command"); - ierr = MDI_Send(&nmm, 1, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >NLATTICE data"); - - set_mm2owned(); - set_emm(); - - ierr = MDI_Send_command(">LATTICE_ELEMENTS", mdicomm); - if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command"); - ierr = MDI_Send(emm, nmm, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS data"); - - set_qmm(); - ierr = MDI_Send_command(">LATTICE", mdicomm); - if (ierr) error->all(FLERR, "MDI: >LATTICE command"); - ierr = MDI_Send(qmm, nmm, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >LATTICE data"); + send_natoms_mm(); + if (elements && elements_exists) send_elements_mm(); + else if (types_exists) send_types_mm(); } } } @@ -431,7 +575,7 @@ void FixMDIQMMM::post_neighbor() (4) receive results from QM code ---------------------------------------------------------------------- */ -void FixMDIQMMM::pre_force(int /*vflag*/) +void FixMDIQMMM::pre_force(int vflag) { int ilocal,jlocal; double rsq; @@ -543,7 +687,14 @@ void FixMDIQMMM::pre_force(int /*vflag*/) //double tstart = platform::walltime(); int ierr; - + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + // send current coords of QM atoms to MDI engine ierr = MDI_Send_command(">COORDS", mdicomm); @@ -567,6 +718,7 @@ void FixMDIQMMM::pre_force(int /*vflag*/) ierr = MDI_Recv(&qm_energy, 1, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: all(FLERR, "MDI: me == 0) // utils::logmesg(lmp, " time = {:.3f} seconds\n", // platform::walltime() - tstart); - // unit conversion from MDI to LAMMPS - - qm_energy *= mdi2lmp_energy; - - for (int i = 0; i < nqm; i++) { - fqm[i][0] *= mdi2lmp_force; - fqm[i][1] *= mdi2lmp_force; - fqm[i][2] *= mdi2lmp_force; - } - // reset owned charges to QM values // communicate changes to ghost atoms @@ -612,6 +752,56 @@ void FixMDIQMMM::pre_force(int /*vflag*/) comm->forward_comm(this); + // array_atom = fix output for peratom QM forces + // zero array_atom first for MM atoms + + for (int i = 0; i < nlocal; i++) { + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + } + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + // optionally request stress tensor from MDI engine, convert to 6-value virial + // qm_virial_symmetric = fix output for global QM virial + // note MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: virial + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume + + 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_symmetric[i] * volume / nprocs; + } + // reset LAMMPS forces to zero // NOTE: what about check in force_clear() for external_force_clear = OPENMP ? // NOTE: what will whichflag be for single snapshot compute of QMMM forces ? @@ -651,20 +841,6 @@ void FixMDIQMMM::post_force_direct(int /*vflag*/) set_xmm(); set_qmm(); - // unit conversion from LAMMPS to MDI - - for (int i = 0; i < nqm; i++) { - xqm[i][0] *= lmp2mdi_length; - xqm[i][1] *= lmp2mdi_length; - xqm[i][2] *= lmp2mdi_length; - } - - for (int i = 0; i < nmm; i++) { - xmm[i][0] *= lmp2mdi_length; - xmm[i][1] *= lmp2mdi_length; - xmm[i][2] *= lmp2mdi_length; - } - // send info to MDI engine with QM and MM atom info // first request for results triggers QM calculation // QM and MM atoms must be in order of ascending atom ID @@ -682,10 +858,14 @@ void FixMDIQMMM::post_force_direct(int /*vflag*/) //MPI_Barrier(world); //double tstart = platform::walltime(); - // MDI calls - // NOTE: add send_box() call when needed for NPT - int ierr; + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } // send current coords of QM atoms to MDI engine @@ -710,6 +890,7 @@ void FixMDIQMMM::post_force_direct(int /*vflag*/) ierr = MDI_Recv(&qm_energy, 1, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: f; int ilocal; - for (int i = 0; i < nqm; i++) { ilocal = qm2owned[i]; if (ilocal >= 0) { - f[ilocal][0] += fqm[i][0]; - f[ilocal][1] += fqm[i][1]; - f[ilocal][2] += fqm[i][2]; + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; } } for (int i = 0; i < nmm; i++) { ilocal = mm2owned[i]; if (ilocal >= 0) { - f[ilocal][0] += fmm[i][0]; - f[ilocal][1] += fmm[i][1]; - f[ilocal][2] += fmm[i][2]; + array_atom[ilocal][0] = fmm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fmm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fmm[i][2] * mdi2lmp_force; + } + } + + // add fqm and fmm to LAMMPS forces on respective atoms + + double **f = atom->f; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fmm[i][0] * mdi2lmp_force; + f[ilocal][1] += fmm[i][1] * mdi2lmp_force; + f[ilocal][2] += fmm[i][2] * mdi2lmp_force; } } } @@ -864,9 +1049,9 @@ void FixMDIQMMM::post_force_potential(int /*vflag*/) for (int i = 0; i < nqm; i++) { ilocal = qm2owned[i]; if (ilocal >= 0) { - f[ilocal][0] += fqm[i][0]; - f[ilocal][1] += fqm[i][1]; - f[ilocal][2] += fqm[i][2]; + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; } } @@ -975,12 +1160,10 @@ double FixMDIQMMM::compute_scalar() virial from MDI engine ------------------------------------------------------------------------- */ -/* double FixMDIQMMM::compute_vector(int n) { return qm_virial_symmetric[n]; } -*/ /* ---------------------------------------------------------------------- memory usage @@ -1002,6 +1185,112 @@ double FixMDIQMMM::memory_usage() // ---------------------------------------------------------------------- // ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- + reallocate storage for QM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_qm() +{ + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->create(qmIDs,max_nqm,"mdi/qm:qmIDs"); + memory->create(qm2owned,max_nqm,"mdi/qm:qm2owned"); + + memory->create(eqm,max_nqm,"mdi/qm:eqm"); + memory->create(tqm,max_nqm,"mdi/qm:tqm"); + memory->create(xqm,max_nqm,3,"mdi/qm:xqm"); + memory->create(fqm,max_nqm,3,"mdi/qm:fqm"); + + memory->create(eqm_mine,max_nqm,"mdi/qm:eqm_mine"); + memory->create(tqm_mine,max_nqm,"mdi/qm:tqm_mine"); + memory->create(xqm_mine,max_nqm,3,"mdi/qm:xqm_mine"); +} + +/* ---------------------------------------------------------------------- + reallocate storage for MM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_mm() +{ + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->create(qmIDs,max_nqm,"mdi/qm:qmIDs"); + memory->create(qm2owned,max_nqm,"mdi/qm:qm2owned"); + + memory->create(eqm,max_nqm,"mdi/qm:eqm"); + memory->create(tqm,max_nqm,"mdi/qm:tqm"); + memory->create(xqm,max_nqm,3,"mdi/qm:xqm"); + memory->create(fqm,max_nqm,3,"mdi/qm:fqm"); + + memory->create(eqm_mine,max_nqm,"mdi/qm:eqm_mine"); + memory->create(tqm_mine,max_nqm,"mdi/qm:tqm_mine"); + memory->create(xqm_mine,max_nqm,3,"mdi/qm:xqm_mine"); +} + +/* ---------------------------------------------------------------------- + ncount = # of QM atoms = # in fix group + return ncount to set nqm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nqm() +{ + bigint ngroup = group->count(igroup); + + // require 3*nqm be a small INT, so can MPI_Allreduce QM values + + if (3*ngroup > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qmmm has too many quantum atoms"); + + // error if nqm = 0 + // error if nqm = natoms, should use fix mdi/qm instead + + if (ngroup == 0) error->all(FLERR,"Fix mdi/qmmm has no atoms in quantum group"); + if (ngroup == atom->natoms) error->all(FLERR,"Fix mdi/qmmm has all atoms in quantum group"); + + int ncount = ngroup; + return ncount; +} + +/* ---------------------------------------------------------------------- + ncount = # of MM atoms = all non-QM atoms + return ncount to set nmm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nmm() +{ + // require 3*nmm be a small INT, so can MPI_Allreduce xmm + + if (3*(atom->natoms-nqm) > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qmmm has too many classical atoms"); + + int ncount = atom->natoms - nqm; + return ncount; +} + /* ---------------------------------------------------------------------- create sorted list of QM atom IDs ignore excluded atoms if exclude flag if set @@ -1177,37 +1466,27 @@ void FixMDIQMMM::set_mm2owned() /* ---------------------------------------------------------------------- */ -void FixMDIQMMM::set_qqm() +void FixMDIQMMM::set_box() { - for (int i = 0; i < nqm; i++) qqm_mine[i] = 0.0; + qm_cell_displ[0] = domain->boxlo[0] * lmp2mdi_length; + qm_cell_displ[1] = domain->boxlo[1] * lmp2mdi_length; + qm_cell_displ[2] = domain->boxlo[2] * lmp2mdi_length; - double *q = atom->q; - int ilocal; + qm_cell[0] = domain->boxhi[0] - domain->boxlo[0]; + qm_cell[1] = 0.0; + qm_cell[2] = 0.0; + qm_cell[3] = domain->xy; + qm_cell[4] = domain->boxhi[1] - domain->boxlo[1]; + qm_cell[5] = 0.0; + qm_cell[6] = domain->xz; + qm_cell[7] = domain->yz; + qm_cell[8] = domain->boxhi[2] - domain->boxlo[2]; - for (int i = 0; i < nqm; i++) { - ilocal = qm2owned[i]; - if (ilocal >= 0) qqm_mine[i] = q[ilocal]; - } - - MPI_Allreduce(qqm_mine,qqm,nqm,MPI_DOUBLE,MPI_SUM,world); + // convert cell units to bohr + + for (int icell = 0; icell < 9; icell++) qm_cell[icell] *= lmp2mdi_length; } -/* ---------------------------------------------------------------------- */ - -void FixMDIQMMM::set_eqm() -{ - for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; - - int *type = atom->type; - int ilocal; - - for (int i = 0; i < nqm; i++) { - ilocal = qm2owned[i]; - if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; - } - - MPI_Allreduce(eqm_mine,eqm,nqm,MPI_INT,MPI_SUM,world); -} /* ---------------------------------------------------------------------- */ @@ -1230,6 +1509,10 @@ void FixMDIQMMM::set_xqm() xqm_mine[i][2] = x[ilocal][2]; domain->remap(xqm_mine[i]); + + xqm_mine[i][0] *= lmp2mdi_length; + xqm_mine[i][1] *= lmp2mdi_length; + xqm_mine[i][2] *= lmp2mdi_length; } } @@ -1238,36 +1521,53 @@ void FixMDIQMMM::set_xqm() /* ---------------------------------------------------------------------- */ -void FixMDIQMMM::set_emm() +void FixMDIQMMM::set_eqm() { - for (int i = 0; i < nmm; i++) emm_mine[i] = 0; + for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; int *type = atom->type; int ilocal; - for (int i = 0; i < nmm; i++) { - ilocal = mm2owned[i]; - if (ilocal >= 0) emm_mine[i] = elements[type[ilocal]]; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; } - MPI_Allreduce(emm_mine,emm,nmm,MPI_INT,MPI_SUM,world); + MPI_Allreduce(eqm_mine,eqm,nqm,MPI_INT,MPI_SUM,world); } /* ---------------------------------------------------------------------- */ -void FixMDIQMMM::set_qmm() +void FixMDIQMMM::set_tqm() { - for (int i = 0; i < nmm; i++) qmm_mine[i] = 0.0; + for (int i = 0; i < nqm; i++) tqm_mine[i] = 0.0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) tqm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tqm_mine,tqm,nqm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qqm() +{ + for (int i = 0; i < nqm; i++) qqm_mine[i] = 0.0; double *q = atom->q; int ilocal; - for (int i = 0; i < nmm; i++) { - ilocal = mm2owned[i]; - if (ilocal >= 0) qmm_mine[i] = q[ilocal]; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) qqm_mine[i] = q[ilocal]; } - MPI_Allreduce(qmm_mine,qmm,nmm,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(qqm_mine,qqm,nqm,MPI_DOUBLE,MPI_SUM,world); } /* ---------------------------------------------------------------------- */ @@ -1291,55 +1591,192 @@ void FixMDIQMMM::set_xmm() xmm_mine[i][2] = x[ilocal][2]; domain->remap(xmm_mine[i]); + + xmm_mine[i][0] *= lmp2mdi_length; + xmm_mine[i][1] *= lmp2mdi_length; + xmm_mine[i][2] *= lmp2mdi_length; } } MPI_Allreduce(&xmm_mine[0][0],&xmm[0][0],3*nmm,MPI_DOUBLE,MPI_SUM,world); } +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_emm() +{ + for (int i = 0; i < nmm; i++) emm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) emm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(emm_mine,emm,nmm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_tmm() +{ + for (int i = 0; i < nmm; i++) tmm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) tmm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tmm_mine,tmm,nmm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qmm() +{ + for (int i = 0; i < nmm; i++) qmm_mine[i] = 0.0; + + double *q = atom->q; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) qmm_mine[i] = q[ilocal]; + } + + MPI_Allreduce(qmm_mine,qmm,nmm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- + send LAMMPS QM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_qm() +{ + int ierr; + + // if engine suppports >NATOMS, send it + // if not, require that engine be consistent with LAMMPS + + if (natoms_exists) { + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + + } else { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + } +} + +/* ---------------------------------------------------------------------- + send QM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_qm() +{ + int ierr = MDI_Send_command(">TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES data"); +} + +/* ---------------------------------------------------------------------- + send QM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_qm() +{ + int ierr = MDI_Send_command(">ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); + ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); +} + /* ---------------------------------------------------------------------- send simulation box size and shape to MDI engine + only send CELL_DISPL if engine supports it ------------------------------------------------------------------------- */ void FixMDIQMMM::send_box() { - double cell[9]; + int ierr; - int cell_displ_exists; - int ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &cell_displ_exists); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); - MPI_Bcast(&cell_displ_exists, 1, MPI_INT, 0, world); - - if (cell_displ_exists) { + if (celldispl_exists) { 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); + ierr = MDI_Send(qm_cell_displ, 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]; - - // convert from LAMMPS to MDI units - - for (int icell = 0; icell < 9; icell++) cell[icell] *= lmp2mdi_length; - - ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); + ierr = MDI_Send(qm_cell, 9, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL data"); } +/* ---------------------------------------------------------------------- + send LAMMPS MM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_mm() +{ + int ierr = MDI_Send_command(">NLATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command"); + ierr = MDI_Send(&nmm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE data"); +} + +/* ---------------------------------------------------------------------- + send MM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_mm() +{ + int ierr = MDI_Send_command(">LATTICE_TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES data"); +} + +/* ---------------------------------------------------------------------- + send MM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_mm() +{ + int ierr = MDI_Send_command(">LATTICE_ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command"); + ierr = MDI_Send(emm, nmm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS data"); +} + +/* ---------------------------------------------------------------------- + send MM charges to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_charges_mm() +{ + int ierr = MDI_Send_command(">LATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE command"); + ierr = MDI_Send(qmm, nmm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE data"); +} + /* ---------------------------------------------------------------------- MDI to/from LAMMPS conversion factors ------------------------------------------------------------------------- */ diff --git a/src/MDI/fix_mdi_qmmm.h b/src/MDI/fix_mdi_qmmm.h index 3707b93221..086f339150 100644 --- a/src/MDI/fix_mdi_qmmm.h +++ b/src/MDI/fix_mdi_qmmm.h @@ -42,12 +42,14 @@ class FixMDIQMMM : public Fix { void min_post_neighbor() override; void min_pre_force(int) override; void min_post_force(int) override; + int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; double compute_scalar() override; + double compute_vector(int) override; double memory_usage() override; private: @@ -59,49 +61,57 @@ class FixMDIQMMM : public Fix { int *elements; int mode; // QMMM method = DIRECT or POTENTIAL - int lmpunits; // REAL, METAL, or NATIVE - int first_send; // 1 until initial info passed to MDI engine - + double qm_cell[9],qm_cell_displ[3]; + double qm_energy; double qm_virial[9], qm_virial_symmetric[6]; MDI_Comm mdicomm; + int natoms_exists,celldispl_exists,elements_exists,types_exists; + int stress_exists; + int nmax; + class Pair *pair_coul; // ptr to instance of pair coul variant - // data for QM portion + // QM atom data structs int nqm; // # of QM atoms + int nqm_last,max_nqm; + tagint *qmIDs; // IDs of QM atoms in ascending order - double **xqm,**fqm; // QM coords and forces - double *qqm; // QM charges - int *eqm; // QM atom atomic numbers - double *qpotential; // Coulomb potential - double **xqm_mine; // same values for QM atoms I own - double *qqm_mine; - double *qpotential_mine; - int *eqm_mine; int *qm2owned; // index of local atom for each QM atom // index = -1 if this proc does not own - + + int *eqm,*eqm_mine; + int *tqm,*tqm_mine; + double **xqm,**xqm_mine; + double *qqm,*qqm_mine; + double *qpotential,*qpotential_mine; + double **fqm; + double *ecoul; // peratom Coulombic energy from LAMMPS int ncoulmax; // length of ecoul - // data for MM portion + // MM atom data structs int nmm; // # of MM atoms + int nmm_last,max_nmm; + tagint *mmIDs; // IDs of MM atoms in ascending order - double **xmm,**fmm; // MM coords and forces - double *qmm; // MM charges - int *emm; // MM atom atomic numbers - double **xmm_mine; // same values for MM atoms I own - double *qmm_mine; - int *emm_mine; int *mm2owned; // index of local atom for each MM atom // index = -1 if this proc does not own + int *emm,*emm_mine; + int *tmm,*tmm_mine; + double **xmm,**xmm_mine; + double *qmm,*qmm_mine; + double **fmm; + // unit conversion factors + int lmpunits; // REAL, METAL, or NATIVE + double lmp2mdi_length, mdi2lmp_length; double lmp2mdi_energy, mdi2lmp_energy; double lmp2mdi_force, mdi2lmp_force; @@ -112,22 +122,39 @@ class FixMDIQMMM : public Fix { void post_force_direct(int); void post_force_potential(int); + void reallocate_qm(); + void reallocate_mm(); + + int set_nqm(); + int set_nmm(); + void create_qm_list(); void create_mm_list(); void set_qm2owned(); void set_mm2owned(); + + void set_box(); + void set_xqm(); void set_eqm(); void set_tqm(); void set_qqm(); - void set_xqm(); - void set_emm(); - void set_qmm(); void set_xmm(); - + void set_emm(); + void set_tmm(); + void set_qmm(); + + void send_natoms_qm(); + void send_types_qm(); + void send_elements_qm(); void send_box(); + void send_natoms_mm(); + void send_types_mm(); + void send_elements_mm(); + void send_charges_mm(); + void unit_conversions(); };