diff --git a/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o b/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o index f56a5e9399..20072f50aa 100644 --- a/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o +++ b/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & -variable x index 1 -variable y index 1 -variable z index 1 - units metal atom_style atomic atom_modify sort 0 0.0 map yes @@ -18,8 +14,6 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o -replicate $x $y $z - velocity all create 300.0 87287 loop geom neighbor 0.3 bin diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/in.client.h2o b/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o.min similarity index 83% rename from examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/in.client.h2o rename to examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o.min index f56a5e9399..4a506d0924 100644 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/in.client.h2o +++ b/examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o.min @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & -variable x index 1 -variable y index 1 -variable z index 1 - units metal atom_style atomic atom_modify sort 0 0.0 map yes @@ -18,7 +14,8 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o -replicate $x $y $z +group one id 2 +displace_atoms one move 0.1 0.2 0.3 velocity all create 300.0 87287 loop geom @@ -30,4 +27,4 @@ fix 2 all client/md fix_modify 2 energy yes thermo 1 -run 3 +minimize 1.0e-6 1.0e-6 10 50 diff --git a/examples/COUPLE/lammps_nwchem/ao_basis/log.client.output b/examples/COUPLE/lammps_nwchem/ao_basis/log.client.output index 4f0af43d40..49ec904bea 100644 --- a/examples/COUPLE/lammps_nwchem/ao_basis/log.client.output +++ b/examples/COUPLE/lammps_nwchem/ao_basis/log.client.output @@ -1,16 +1,12 @@ -LAMMPS (18 Sep 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (19 Sep 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" -message client md zmq localhost:5555 -variable x index 1 -variable y index 1 -variable z index 1 - +message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 - orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 1 by 1 MPI processor grid - 3 atoms - Time spent = 5.8016e-05 secs + read_data CPU = 0.000627125 secs velocity all create 300.0 87287 loop geom @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 -Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) +Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 0 300 0 0 -2068.2746 10.354878 8000 - 1 368.98118 0 0 -2068.2567 12.735851 8000 - 2 459.96278 0 0 -2068.2332 15.876195 8000 - 3 572.94479 0 0 -2068.204 19.775912 8000 -Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms + 0 300 0 0 0.077556087 10.354878 8000 + 1 300 0 0 0.077556087 10.354878 8000 + 2 300 0 0 0.077556087 10.354878 8000 + 3 300 0 0 0.077556087 10.354878 8000 +Loop time of 0.30198 on 1 procs for 3 steps with 3 atoms -Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s -8.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.858 ns/day, 27.961 hours/ns, 9.934 timesteps/s +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 -Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 -Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 -Other | | 7.694e-06 | | | 0.04 +Comm | 2.5979e-06 | 2.5979e-06 | 2.5979e-06 | 0.0 | 0.00 +Output | 0.00012053 | 0.00012053 | 0.00012053 | 0.0 | 0.04 +Modify | 0.30185 | 0.30185 | 0.30185 | 0.0 | 99.96 +Other | | 8.211e-06 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked -Total wall time: 0:00:01 +Total wall time: 0:00:07 diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/log.client.output b/examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.31Jan20 similarity index 55% rename from examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/log.client.output rename to examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.31Jan20 index 4f0af43d40..f4dedfcce5 100644 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/log.client.output +++ b/examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.31Jan20 @@ -1,16 +1,12 @@ -LAMMPS (18 Sep 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (19 Sep 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" -message client md zmq localhost:5555 -variable x index 1 -variable y index 1 -variable z index 1 - +message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 - orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 1 by 1 MPI processor grid - 3 atoms - Time spent = 5.8016e-05 secs + read_data CPU = 0.000608759 secs velocity all create 300.0 87287 loop geom @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 -Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) +Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2068.2746 10.354878 8000 - 1 368.98118 0 0 -2068.2567 12.735851 8000 - 2 459.96278 0 0 -2068.2332 15.876195 8000 - 3 572.94479 0 0 -2068.204 19.775912 8000 -Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms + 1 200.33191 0 0 -2068.2704 6.9147085 8000 + 2 152.36218 0 0 -2068.269 5.2589726 8000 + 3 227.40679 0 0 -2068.2722 7.8492321 8000 +Loop time of 1.90319 on 1 procs for 3 steps with 3 atoms -Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s -8.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.136 ns/day, 176.221 hours/ns, 1.576 timesteps/s +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 -Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 -Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 -Other | | 7.694e-06 | | | 0.04 +Comm | 3.9274e-06 | 3.9274e-06 | 3.9274e-06 | 0.0 | 0.00 +Output | 0.00011798 | 0.00011798 | 0.00011798 | 0.0 | 0.01 +Modify | 1.9031 | 1.9031 | 1.9031 | 0.0 | 99.99 +Other | | 1.054e-05 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked -Total wall time: 0:00:01 +Total wall time: 0:00:07 diff --git a/examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.min.31Jan20 b/examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.min.31Jan20 new file mode 100644 index 0000000000..5fb1f93318 --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.min.31Jan20 @@ -0,0 +1,82 @@ +LAMMPS (19 Sep 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# H2O with NWChem + +variable mode index file + +if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" +message client md file tmp.couple +units metal +atom_style atomic +atom_modify sort 0 0.0 map yes + +boundary m m m +read_data data.h2o + orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + read_data CPU = 0.000615383 secs + +group one id 2 +1 atoms in group one +displace_atoms one move 0.1 0.2 0.3 + +velocity all create 300.0 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 10 check no + +fix 1 all nve +fix 2 all client/md +fix_modify 2 energy yes + +thermo 1 +minimize 1.0e-6 1.0e-6 10 50 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:174) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) +Per MPI rank memory allocation (min/avg/max) = 0.0279 | 0.0279 | 0.0279 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 0 0 -2067.8909 10.354878 8000 + 1 300 0 0 -2068.0707 10.354878 8000 + 2 300 0 0 -2068.252 10.354878 8000 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) + 3 300 0 0 -2068.2797 10.354878 8000 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) + 4 300 0 0 -2068.2799 10.354878 8000 +Loop time of 5.71024 on 1 procs for 4 steps with 3 atoms + +0.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2067.96847053 -2068.35730416 -2068.35745184 + Force two-norm initial, final = 4.54685 0.124714 + Force max component initial, final = 3.48924 0.0859263 + Final line search alpha, max atom move = 1 0.0859263 + Iterations, force evaluations = 4 8 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 6.2305e-07 | 6.2305e-07 | 6.2305e-07 | 0.0 | 0.00 +Comm | 1.1522e-05 | 1.1522e-05 | 1.1522e-05 | 0.0 | 0.00 +Output | 8.4217e-05 | 8.4217e-05 | 8.4217e-05 | 0.0 | 0.00 +Modify | 5.7099 | 5.7099 | 5.7099 | 0.0 | 99.99 +Other | | 0.0002355 | | | 0.00 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds not checked +Total wall time: 0:00:10 diff --git a/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out index 1556d13f84..e69de29bb2 100644 --- a/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out +++ b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out @@ -1,622 +0,0 @@ - argument 1 = nwchem_lammps.nw - - - -============================== echo of input deck ============================== -echo - -memory global 40 mb stack 23 mb heap 5 mb - -geometry units angstrom noautosym -O 0 0 0 -H 0 0.756723 -0.585799 -H 0 -0.756723 -0.585799 -end - -scf - vectors input nwchem_lammps.movecs -end - -dft - vectors input nwchem_lammps.movecs -end - -basis - O library 6-31g* - H library 6-31g* -end - -scf - maxiter 100 -end - -task scf gradient - -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2017 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = mcq - program = /usr/bin/nwchem - date = Mon Sep 23 16:28:27 2019 - - compiled = Wed_Aug_15_19:14:19_2018 - source = /home/edo/debichem-team/nwchem/nwchem-6.8.1 - nwchem branch = 6.8.1 - nwchem revision = v6.8-133-ge032219 - ga revision = 5.6.5 - use scalapack = T - input = nwchem_lammps.nw - prefix = nwchem_lammps. - data base = ./nwchem_lammps.db - status = restart - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 655358 doubles = 5.0 Mbytes - stack = 3014651 doubles = 23.0 Mbytes - global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) - total = 8912889 doubles = 68.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - Previous task information - ------------------------- - - Theory = scf - Operation = gradient - Status = ok - Qmmm = F - Ignore = F - - - Geometries in the database - -------------------------- - - Name Natoms Last Modified - -------------------------------- ------ ------------------------ - 1 geometry 3 Mon Sep 23 16:26:29 2019 - - The geometry named "geometry" is the default for restart - - - - Basis sets in the database - -------------------------- - - Name Natoms Last Modified - -------------------------------- ------ ------------------------ - 1 ao basis 2 Mon Sep 23 16:26:29 2019 - - The basis set named "ao basis" is the default AO basis for restart - - - - - NWChem Input Module - ------------------- - - - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - - ------ - auto-z - ------ - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11715980 - 2 H 1.0000 0.00000000 0.75672300 -0.46863920 - 3 H 1.0000 0.00000000 -0.75672300 -0.46863920 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1972032776 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.95697 - 2 Stretch 1 3 0.95697 - 3 Bend 2 1 3 104.51122 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 0.11715980 - H 0.00000000 0.75672300 -0.46863920 - H 0.00000000 -0.75672300 -0.46863920 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80841 | 0.95697 - 3 H | 1 O | 1.80841 | 0.95697 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 104.51 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 5.48467170E+03 0.001831 - 1 S 8.25234950E+02 0.013950 - 1 S 1.88046960E+02 0.068445 - 1 S 5.29645000E+01 0.232714 - 1 S 1.68975700E+01 0.470193 - 1 S 5.79963530E+00 0.358521 - - 2 S 1.55396160E+01 -0.110778 - 2 S 3.59993360E+00 -0.148026 - 2 S 1.01376180E+00 1.130767 - - 3 P 1.55396160E+01 0.070874 - 3 P 3.59993360E+00 0.339753 - 3 P 1.01376180E+00 0.727159 - - 4 S 2.70005800E-01 1.000000 - - 5 P 2.70005800E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.87311370E+01 0.033495 - 1 S 2.82539370E+00 0.234727 - 1 S 6.40121700E-01 0.813757 - - 2 S 1.61277800E-01 1.000000 - - - - Summary of "ao basis" -> "" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g* 6 15 3s2p1d - H 6-31g* 2 2 2s - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./nwchem_lammps.movecs - output vectors = ./nwchem_lammps.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g* 6 15 3s2p1d - H 6-31g* 2 2 2s - - - - Forming initial guess at 0.0s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 0.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 100 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./nwchem_lammps.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 326674 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9732571733 7.14D-01 3.37D-01 0.3 - 2 -76.0055117003 3.10D-01 1.79D-01 0.3 - 3 -76.0098071888 1.15D-01 5.21D-02 0.3 - 4 -76.0105377099 2.55D-03 9.57D-04 0.3 - 5 -76.0105386346 9.48D-06 3.52D-06 0.3 - - - Final RHF results - ------------------ - - Total SCF energy = -76.010538634624 - One-electron energy = -123.058850386783 - Two-electron energy = 37.851108474513 - Nuclear repulsion energy = 9.197203277646 - - Time for solution = 0.1s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5603 - 2 -1.3419 - 3 -0.7071 - 4 -0.5711 - 5 -0.4979 - 6 0.2108 - 7 0.3042 - 8 1.0227 - 9 1.1318 - 10 1.1678 - 11 1.1719 - 12 1.3809 - 13 1.4341 - 14 2.0201 - 15 2.0337 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.341930D+00 - MO Center= -7.7D-08, 1.6D-07, -5.6D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475861 1 O s 6 0.439201 1 O s - 1 -0.209676 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.070591D-01 - MO Center= 5.8D-08, -1.2D-07, -1.0D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.507651 1 O py 8 0.306488 1 O py - 16 0.230979 2 H s 18 -0.230979 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.710712D-01 - MO Center= 6.9D-07, -2.0D-07, 1.7D-01, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.555446 1 O pz 9 0.403175 1 O pz - 6 0.325535 1 O s 2 0.164591 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.979251D-01 - MO Center= -9.5D-08, -7.1D-08, 9.7D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.639615 1 O px 7 0.511470 1 O px - - Vector 6 Occ=0.000000D+00 E= 2.108019D-01 - MO Center= -5.7D-07, 1.0D-06, -6.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.415545 1 O s 17 -1.041449 2 H s - 19 -1.041447 3 H s 9 -0.508218 1 O pz - 5 -0.217054 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.042327D-01 - MO Center= -1.9D-09, -9.8D-07, -6.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.395012 2 H s 19 -1.395014 3 H s - 8 -0.833805 1 O py 4 -0.329272 1 O py - - Vector 8 Occ=0.000000D+00 E= 1.022735D+00 - MO Center= -1.1D-10, 6.2D-07, -4.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.838912 2 H s 18 -0.838911 3 H s - 8 -0.662620 1 O py 17 -0.459236 2 H s - 19 0.459235 3 H s 14 -0.343167 1 O dyz - - Vector 9 Occ=0.000000D+00 E= 1.131842D+00 - MO Center= 2.2D-07, 3.1D-07, 2.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.636696 1 O s 2 -0.921950 1 O s - 9 0.708679 1 O pz 16 0.548799 2 H s - 18 0.548800 3 H s 17 -0.474050 2 H s - 19 -0.474049 3 H s 5 -0.419243 1 O pz - 10 -0.387486 1 O dxx 15 -0.318053 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167786D+00 - MO Center= 2.2D-05, 5.1D-09, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.036049 1 O px 3 0.962745 1 O px - - Vector 11 Occ=0.000000D+00 E= 1.171944D+00 - MO Center= -2.2D-05, -4.7D-07, -3.9D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.761007 1 O pz 16 0.661205 2 H s - 18 0.661206 3 H s 6 -0.462694 1 O s - 9 -0.370404 1 O pz 17 -0.357353 2 H s - 19 -0.357353 3 H s 13 0.249348 1 O dyy - - Vector 12 Occ=0.000000D+00 E= 1.380937D+00 - MO Center= -2.5D-09, 2.4D-07, 5.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.537091 1 O py 4 -1.037376 1 O py - 17 -0.915091 2 H s 19 0.915090 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.434077D+00 - MO Center= 5.4D-08, -5.6D-07, -3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.574401 1 O s 2 -1.418426 1 O s - 9 -1.174649 1 O pz 17 -0.784923 2 H s - 19 -0.784925 3 H s 13 -0.644454 1 O dyy - 5 0.506381 1 O pz 15 -0.402328 1 O dzz - 16 -0.323132 2 H s 18 -0.323132 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020054D+00 - MO Center= -2.1D-08, 1.2D-08, 1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.008815 1 O dzz 13 -0.580616 1 O dyy - 10 -0.366779 1 O dxx 6 -0.227333 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.033720D+00 - MO Center= -5.0D-08, 6.6D-08, 1.2D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09751017 - - moments of inertia (a.u.) - ------------------ - 6.315433940446 0.000000000000 0.000000000000 - 0.000000000000 2.193636332720 0.000000000000 - 0.000000000000 0.000000000000 4.121797607726 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 - 2 H 1 0.57 0.46 0.10 - 3 H 1 0.57 0.46 0.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.000002 0.000000 0.000000 - 1 0 1 0 0.000001 0.000000 0.000000 - 1 0 0 1 -0.875296 0.000000 0.000000 - - 2 2 0 0 -5.372336 0.000000 0.000000 - 2 1 1 0 -0.000002 0.000000 0.000000 - 2 1 0 1 0.000001 0.000000 0.000000 - 2 0 2 0 -3.071804 0.000000 4.089795 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.444596 0.000000 1.960717 - - - Parallel integral file used 1 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.221400 0.000001 0.000000 0.014490 - 2 H 0.000000 1.429999 -0.885600 -0.000001 0.007296 -0.007245 - 3 H 0.000000 -1.429999 -0.885600 -0.000000 -0.007296 -0.007245 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.03 | - ---------------------------------------- - - Task times cpu: 0.2s wall: 0.1s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 225 225 3182 894 878 0 0 68 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 8.62e+05 5.44e+05 1.23e+05 0.00e+00 0.00e+00 5.44e+02 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 39432 bytes - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 18 28 - current total bytes 0 0 - maximum total bytes 1060104 16000888 - maximum total K-bytes 1061 16001 - maximum total M-bytes 2 17 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - - Total times cpu: 0.2s wall: 0.1s diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/nwchem_lammps.out b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.31Jan20 similarity index 68% rename from examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/nwchem_lammps.out rename to examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.31Jan20 index 1556d13f84..bba8a12a22 100644 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/nwchem_lammps.out +++ b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.31Jan20 @@ -7,10 +7,10 @@ echo memory global 40 mb stack 23 mb heap 5 mb -geometry units angstrom noautosym -O 0 0 0 -H 0 0.756723 -0.585799 -H 0 -0.756723 -0.585799 +geometry units angstrom noautosym nocenter +O 0.00197082 0.0012463 -0.00298048 +H -0.0432066 0.769363 -0.596119 +H 0.0119282 -0.789143 -0.528177 end scf @@ -30,8 +30,12 @@ scf maxiter 100 end -task scf gradient +#dft +# xc b3lyp +#end +task scf gradient +#task dft gradient ================================================================================ @@ -47,7 +51,7 @@ task scf gradient Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2017 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -72,16 +76,16 @@ task scf gradient Job information --------------- - hostname = mcq - program = /usr/bin/nwchem - date = Mon Sep 23 16:28:27 2019 + hostname = almondjoy + program = /home/jboschen/nwchem-6.8.1-release/bin/LINUX64/nwchem + date = Fri Jan 31 00:31:00 2020 - compiled = Wed_Aug_15_19:14:19_2018 - source = /home/edo/debichem-team/nwchem/nwchem-6.8.1 - nwchem branch = 6.8.1 - nwchem revision = v6.8-133-ge032219 + compiled = Tue_Oct_01_13:20:43_2019 + source = /home/jboschen/nwchem-6.8.1-release + nwchem branch = Development + nwchem revision = N/A ga revision = 5.6.5 - use scalapack = T + use scalapack = F input = nwchem_lammps.nw prefix = nwchem_lammps. data base = ./nwchem_lammps.db @@ -124,7 +128,7 @@ task scf gradient Name Natoms Last Modified -------------------------------- ------ ------------------------ - 1 geometry 3 Mon Sep 23 16:26:29 2019 + 1 geometry 3 Fri Jan 31 00:30:59 2020 The geometry named "geometry" is the default for restart @@ -135,7 +139,7 @@ task scf gradient Name Natoms Last Modified -------------------------------- ------ ------------------------ - 1 ao basis 2 Mon Sep 23 16:26:29 2019 + 1 ao basis 2 Fri Jan 31 00:30:59 2020 The basis set named "ao basis" is the default AO basis for restart @@ -154,6 +158,8 @@ task scf gradient ------ auto-z ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -163,9 +169,9 @@ task scf gradient No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11715980 - 2 H 1.0000 0.00000000 0.75672300 -0.46863920 - 3 H 1.0000 0.00000000 -0.75672300 -0.46863920 + 1 O 8.0000 0.00197082 0.00124630 -0.00298048 + 2 H 1.0000 -0.04320660 0.76936300 -0.59611900 + 3 H 1.0000 0.01192820 -0.78914300 -0.52817700 Atomic Mass ----------- @@ -174,13 +180,13 @@ task scf gradient H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.1972032776 + Effective nuclear repulsion energy (a.u.) 9.1573270473 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + -0.0293131272 -0.0185374561 -2.1696696942 @@ -191,26 +197,26 @@ task scf gradient Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.95697 - 2 Stretch 1 3 0.95697 - 3 Bend 2 1 3 104.51122 + 1 Stretch 1 2 0.97152 + 2 Stretch 1 3 0.94902 + 3 Bend 2 1 3 108.72901 XYZ format geometry ------------------- 3 geometry - O 0.00000000 0.00000000 0.11715980 - H 0.00000000 0.75672300 -0.46863920 - H 0.00000000 -0.75672300 -0.46863920 + O 0.00197082 0.00124630 -0.00298048 + H -0.04320660 0.76936300 -0.59611900 + H 0.01192820 -0.78914300 -0.52817700 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80841 | 0.95697 - 3 H | 1 O | 1.80841 | 0.95697 + 2 H | 1 O | 1.83591 | 0.97152 + 3 H | 1 O | 1.79339 | 0.94902 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -222,7 +228,7 @@ task scf gradient ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 104.51 + 2 H | 1 O | 3 H | 108.73 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -324,200 +330,198 @@ task scf gradient ---------------------------------------------- - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% Integral file = ./nwchem_lammps.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 326674 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 1392051 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9732571733 7.14D-01 3.37D-01 0.3 - 2 -76.0055117003 3.10D-01 1.79D-01 0.3 - 3 -76.0098071888 1.15D-01 5.21D-02 0.3 - 4 -76.0105377099 2.55D-03 9.57D-04 0.3 - 5 -76.0105386346 9.48D-06 3.52D-06 0.3 + 1 -76.0095751323 4.63D-02 1.64D-02 0.1 + 2 -76.0097628164 8.13D-04 2.83D-04 0.1 + 3 -76.0097629130 3.92D-06 1.55D-06 0.1 Final RHF results ------------------ - Total SCF energy = -76.010538634624 - One-electron energy = -123.058850386783 - Two-electron energy = 37.851108474513 - Nuclear repulsion energy = 9.197203277646 + Total SCF energy = -76.009762913030 + One-electron energy = -123.002897732381 + Two-electron energy = 37.835807772101 + Nuclear repulsion energy = 9.157327047250 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -20.5603 - 2 -1.3419 - 3 -0.7071 - 4 -0.5711 - 5 -0.4979 - 6 0.2108 - 7 0.3042 - 8 1.0227 - 9 1.1318 - 10 1.1678 - 11 1.1719 - 12 1.3809 - 13 1.4341 - 14 2.0201 - 15 2.0337 + 1 -20.5584 + 2 -1.3367 + 3 -0.7128 + 4 -0.5617 + 5 -0.4959 + 6 0.2104 + 7 0.3038 + 8 1.0409 + 9 1.1202 + 10 1.1606 + 11 1.1691 + 12 1.3840 + 13 1.4192 + 14 2.0312 + 15 2.0334 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.341930D+00 - MO Center= -7.7D-08, 1.6D-07, -5.6D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-1.336749D+00 + MO Center= -2.8D-03, -1.3D-02, -1.7D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.475861 1 O s 6 0.439201 1 O s - 1 -0.209676 1 O s + 2 0.476636 1 O s 6 0.442369 1 O s + 1 -0.210214 1 O s - Vector 3 Occ=2.000000D+00 E=-7.070591D-01 - MO Center= 5.8D-08, -1.2D-07, -1.0D-01, r^2= 7.7D-01 + Vector 3 Occ=2.000000D+00 E=-7.127948D-01 + MO Center= -4.9D-03, 3.9D-03, -2.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.507651 1 O py 8 0.306488 1 O py - 16 0.230979 2 H s 18 -0.230979 3 H s + 4 0.504894 1 O py 8 0.303932 1 O py + 18 -0.234724 3 H s 16 0.229765 2 H s - Vector 4 Occ=2.000000D+00 E=-5.710712D-01 - MO Center= 6.9D-07, -2.0D-07, 1.7D-01, r^2= 6.9D-01 + Vector 4 Occ=2.000000D+00 E=-5.617306D-01 + MO Center= 3.6D-03, 9.0D-03, 5.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.555446 1 O pz 9 0.403175 1 O pz - 6 0.325535 1 O s 2 0.164591 1 O s + 5 0.559565 1 O pz 9 0.410981 1 O pz + 6 0.315892 1 O s 2 0.157960 1 O s - Vector 5 Occ=2.000000D+00 E=-4.979251D-01 - MO Center= -9.5D-08, -7.1D-08, 9.7D-02, r^2= 6.0D-01 + Vector 5 Occ=2.000000D+00 E=-4.959173D-01 + MO Center= 1.4D-03, 6.9D-05, -2.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.639615 1 O px 7 0.511470 1 O px + 3 0.638390 1 O px 7 0.511530 1 O px - Vector 6 Occ=0.000000D+00 E= 2.108019D-01 - MO Center= -5.7D-07, 1.0D-06, -6.5D-01, r^2= 2.6D+00 + Vector 6 Occ=0.000000D+00 E= 2.103822D-01 + MO Center= -2.3D-02, 3.5D-02, -7.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.415545 1 O s 17 -1.041449 2 H s - 19 -1.041447 3 H s 9 -0.508218 1 O pz - 5 -0.217054 1 O pz + 6 1.416869 1 O s 17 -1.068330 2 H s + 19 -1.014775 3 H s 9 -0.490951 1 O pz + 5 -0.212990 1 O pz - Vector 7 Occ=0.000000D+00 E= 3.042327D-01 - MO Center= -1.9D-09, -9.8D-07, -6.2D-01, r^2= 2.7D+00 + Vector 7 Occ=0.000000D+00 E= 3.037943D-01 + MO Center= -1.8D-02, -8.9D-02, -7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.395012 2 H s 19 -1.395014 3 H s - 8 -0.833805 1 O py 4 -0.329272 1 O py + 19 -1.426837 3 H s 17 1.332767 2 H s + 8 -0.842141 1 O py 4 -0.327553 1 O py - Vector 8 Occ=0.000000D+00 E= 1.022735D+00 - MO Center= -1.1D-10, 6.2D-07, -4.7D-02, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.040852D+00 + MO Center= -7.4D-03, 1.3D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.838912 2 H s 18 -0.838911 3 H s - 8 -0.662620 1 O py 17 -0.459236 2 H s - 19 0.459235 3 H s 14 -0.343167 1 O dyz + 16 0.931594 2 H s 18 -0.747590 3 H s + 8 -0.655817 1 O py 17 -0.523035 2 H s + 19 0.366407 3 H s 14 -0.357109 1 O dyz - Vector 9 Occ=0.000000D+00 E= 1.131842D+00 - MO Center= 2.2D-07, 3.1D-07, 2.0D-01, r^2= 1.6D+00 + Vector 9 Occ=0.000000D+00 E= 1.120172D+00 + MO Center= -6.8D-03, -2.9D-02, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.636696 1 O s 2 -0.921950 1 O s - 9 0.708679 1 O pz 16 0.548799 2 H s - 18 0.548800 3 H s 17 -0.474050 2 H s - 19 -0.474049 3 H s 5 -0.419243 1 O pz - 10 -0.387486 1 O dxx 15 -0.318053 1 O dzz + 6 1.145090 1 O s 18 0.841596 3 H s + 2 -0.727471 1 O s 16 0.684927 2 H s + 9 0.559191 1 O pz 19 -0.546678 3 H s + 17 -0.538778 2 H s 10 -0.344609 1 O dxx + 15 -0.250035 1 O dzz - Vector 10 Occ=0.000000D+00 E= 1.167786D+00 - MO Center= 2.2D-05, 5.1D-09, 1.1D-01, r^2= 1.1D+00 + Vector 10 Occ=0.000000D+00 E= 1.160603D+00 + MO Center= 1.2D-02, -4.3D-02, 2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.036049 1 O px 3 0.962745 1 O px + 6 1.137949 1 O s 5 -0.844233 1 O pz + 9 0.595088 1 O pz 2 -0.475986 1 O s + 18 -0.455932 3 H s 16 -0.357325 2 H s + 13 -0.317117 1 O dyy 15 -0.196968 1 O dzz - Vector 11 Occ=0.000000D+00 E= 1.171944D+00 - MO Center= -2.2D-05, -4.7D-07, -3.9D-02, r^2= 1.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.169054D+00 + MO Center= 1.9D-03, 1.2D-03, -6.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.761007 1 O pz 16 0.661205 2 H s - 18 0.661206 3 H s 6 -0.462694 1 O s - 9 -0.370404 1 O pz 17 -0.357353 2 H s - 19 -0.357353 3 H s 13 0.249348 1 O dyy + 7 -1.034653 1 O px 3 0.962043 1 O px - Vector 12 Occ=0.000000D+00 E= 1.380937D+00 - MO Center= -2.5D-09, 2.4D-07, 5.7D-02, r^2= 1.4D+00 + Vector 12 Occ=0.000000D+00 E= 1.384034D+00 + MO Center= 6.0D-04, -2.6D-03, -5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.537091 1 O py 4 -1.037376 1 O py - 17 -0.915091 2 H s 19 0.915090 3 H s + 8 1.557767 1 O py 4 -1.035829 1 O py + 17 -0.900920 2 H s 19 0.901756 3 H s - Vector 13 Occ=0.000000D+00 E= 1.434077D+00 - MO Center= 5.4D-08, -5.6D-07, -3.9D-01, r^2= 1.4D+00 + Vector 13 Occ=0.000000D+00 E= 1.419205D+00 + MO Center= -1.3D-02, -4.9D-02, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.574401 1 O s 2 -1.418426 1 O s - 9 -1.174649 1 O pz 17 -0.784923 2 H s - 19 -0.784925 3 H s 13 -0.644454 1 O dyy - 5 0.506381 1 O pz 15 -0.402328 1 O dzz - 16 -0.323132 2 H s 18 -0.323132 3 H s + 6 3.605136 1 O s 2 -1.454853 1 O s + 9 -1.107532 1 O pz 19 -0.874208 3 H s + 17 -0.757016 2 H s 13 -0.634436 1 O dyy + 5 0.516593 1 O pz 15 -0.401100 1 O dzz + 10 -0.319873 1 O dxx 16 -0.260650 2 H s - Vector 14 Occ=0.000000D+00 E= 2.020054D+00 - MO Center= -2.1D-08, 1.2D-08, 1.6D-01, r^2= 6.2D-01 + Vector 14 Occ=0.000000D+00 E= 2.031234D+00 + MO Center= 1.9D-03, 2.3D-03, -3.0D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.008815 1 O dzz 13 -0.580616 1 O dyy - 10 -0.366779 1 O dxx 6 -0.227333 1 O s + 11 1.727083 1 O dxy - Vector 15 Occ=0.000000D+00 E= 2.033720D+00 - MO Center= -5.0D-08, 6.6D-08, 1.2D-01, r^2= 6.1D-01 + Vector 15 Occ=0.000000D+00 E= 2.033369D+00 + MO Center= 3.4D-03, 3.4D-03, 4.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.732051 1 O dxy + 15 1.012642 1 O dzz 13 -0.512441 1 O dyy + 10 -0.438481 1 O dxx 6 -0.226567 1 O s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09751017 + x = -0.00000001 y = -0.00000003 z = -0.12388979 moments of inertia (a.u.) ------------------ - 6.315433940446 0.000000000000 0.000000000000 - 0.000000000000 2.193636332720 0.000000000000 - 0.000000000000 0.000000000000 4.121797607726 + 6.378705068992 0.153373998471 -0.069687034145 + 0.153373998471 2.014476065716 0.150739744400 + -0.069687034145 0.150739744400 4.379134195179 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 - 2 H 1 0.57 0.46 0.10 - 3 H 1 0.57 0.46 0.10 + 1 O 8 8.87 2.00 0.90 2.90 0.92 2.08 0.08 + 2 H 1 0.56 0.46 0.11 + 3 H 1 0.56 0.47 0.10 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 -0.000002 0.000000 0.000000 - 1 0 1 0 0.000001 0.000000 0.000000 - 1 0 0 1 -0.875296 0.000000 0.000000 + 1 1 0 0 -0.026417 0.000000 -0.029313 + 1 0 1 0 -0.023604 0.000000 -0.018537 + 1 0 0 1 -0.846090 0.000000 -2.169670 - 2 2 0 0 -5.372336 0.000000 0.000000 - 2 1 1 0 -0.000002 0.000000 0.000000 - 2 1 0 1 0.000001 0.000000 0.000000 - 2 0 2 0 -3.071804 0.000000 4.089795 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.444596 0.000000 1.960717 + 2 2 0 0 -5.373227 0.000000 0.007286 + 2 1 1 0 -0.085617 0.000000 -0.152252 + 2 1 0 1 0.038215 0.000000 0.069311 + 2 0 2 0 -2.927589 0.000000 4.337695 + 2 0 1 1 -0.071410 0.000000 -0.149465 + 2 0 0 2 -4.159949 0.000000 2.265483 Parallel integral file used 1 records with 0 large values @@ -535,19 +539,19 @@ task scf gradient atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.221400 0.000001 0.000000 0.014490 - 2 H 0.000000 1.429999 -0.885600 -0.000001 0.007296 -0.007245 - 3 H 0.000000 -1.429999 -0.885600 -0.000000 -0.007296 -0.007245 + 1 O 0.003724 0.002355 -0.005632 0.000909 -0.019294 0.007866 + 2 H -0.081649 1.453885 -1.126502 -0.001242 0.025549 -0.011605 + 3 H 0.022541 -1.491264 -0.998110 0.000333 -0.006255 0.003739 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.03 | ---------------------------------------- | WALL | 0.00 | 0.03 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.1s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -564,9 +568,9 @@ task scf gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 225 225 3182 894 878 0 0 68 +calls: 182 182 2869 728 468 0 0 68 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 8.62e+05 5.44e+05 1.23e+05 0.00e+00 0.00e+00 5.44e+02 +bytes total: 6.18e+05 3.56e+05 1.04e+05 0.00e+00 0.00e+00 5.44e+02 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 39432 bytes @@ -619,4 +623,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.2s wall: 0.1s + Total times cpu: 0.1s wall: 0.2s diff --git a/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.min.31Jan20 b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.min.31Jan20 new file mode 100644 index 0000000000..0595813728 --- /dev/null +++ b/examples/COUPLE/lammps_nwchem/ao_basis/nwchem_lammps.out.h2o.min.31Jan20 @@ -0,0 +1,626 @@ + argument 1 = nwchem_lammps.nw + + + +============================== echo of input deck ============================== +echo + +memory global 40 mb stack 23 mb heap 5 mb + +geometry units angstrom noautosym nocenter +O -0.00836667 0.0010006 0.0866404 +H 0.0968795 0.837453 -0.346117 +H 0.0114839 -0.638453 -0.612122 +end + +scf + vectors input nwchem_lammps.movecs +end + +dft + vectors input nwchem_lammps.movecs +end + +basis + O library 6-31g* + H library 6-31g* +end + +scf + maxiter 100 +end + +#dft +# xc b3lyp +#end + +task scf gradient +#task dft gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = almondjoy + program = /home/jboschen/nwchem-6.8.1-release/bin/LINUX64/nwchem + date = Fri Jan 31 00:33:40 2020 + + compiled = Tue_Oct_01_13:20:43_2019 + source = /home/jboschen/nwchem-6.8.1-release + nwchem branch = Development + nwchem revision = N/A + ga revision = 5.6.5 + use scalapack = F + input = nwchem_lammps.nw + prefix = nwchem_lammps. + data base = ./nwchem_lammps.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 655358 doubles = 5.0 Mbytes + stack = 3014651 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912889 doubles = 68.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = scf + Operation = gradient + Status = ok + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 3 Fri Jan 31 00:33:40 2020 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 2 Fri Jan 31 00:33:40 2020 + + The basis set named "ao basis" is the default AO basis for restart + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.00836667 0.00100060 0.08664040 + 2 H 1.0000 0.09687950 0.83745300 -0.34611700 + 3 H 1.0000 0.01148390 -0.63845300 -0.61212200 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2881144400 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0782914233 0.3911823503 -0.5009962172 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.94763 + 2 Stretch 1 3 0.94740 + 3 Bend 2 1 3 104.86952 + + + XYZ format geometry + ------------------- + 3 + geometry + O -0.00836667 0.00100060 0.08664040 + H 0.09687950 0.83745300 -0.34611700 + H 0.01148390 -0.63845300 -0.61212200 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79077 | 0.94763 + 3 H | 1 O | 1.79032 | 0.94740 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.87 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./nwchem_lammps.movecs + output vectors = ./nwchem_lammps.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + Forming initial guess at 0.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 100 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 1.424D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./nwchem_lammps.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 1392051 + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -76.0107350035 4.75D-05 2.49D-05 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -76.010735003510 + One-electron energy = -123.220958992568 + Two-electron energy = 37.922109549024 + Nuclear repulsion energy = 9.288114440035 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5583 + 2 -1.3466 + 3 -0.7130 + 4 -0.5721 + 5 -0.4985 + 6 0.2129 + 7 0.3068 + 8 1.0286 + 9 1.1338 + 10 1.1678 + 11 1.1807 + 12 1.3845 + 13 1.4334 + 14 2.0187 + 15 2.0311 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.346587D+00 + MO Center= 1.1D-02, 3.1D-02, -8.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.475648 1 O s 6 0.435095 1 O s + 1 -0.209463 1 O s + + Vector 3 Occ=2.000000D+00 E=-7.129747D-01 + MO Center= 1.5D-02, 3.8D-02, -1.3D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.500246 1 O py 8 0.299047 1 O py + 16 0.232138 2 H s 18 -0.232195 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.720760D-01 + MO Center= -1.5D-02, -9.7D-03, 1.5D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545527 1 O pz 9 0.395332 1 O pz + 6 0.326735 1 O s 2 0.164593 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.984552D-01 + MO Center= -6.2D-03, 4.4D-03, 6.7D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634559 1 O px 7 0.507891 1 O px + + Vector 6 Occ=0.000000D+00 E= 2.128732D-01 + MO Center= 7.5D-02, 1.3D-01, -6.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.437795 1 O s 17 -1.050892 2 H s + 19 -1.050374 3 H s 9 -0.494696 1 O pz + 5 -0.208359 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.067764D-01 + MO Center= 7.1D-02, 1.3D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.413885 2 H s 19 -1.414835 3 H s + 8 -0.824411 1 O py 4 -0.320355 1 O py + + Vector 8 Occ=0.000000D+00 E= 1.028607D+00 + MO Center= 7.1D-03, 2.6D-02, -5.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.839269 2 H s 18 -0.838060 3 H s + 8 -0.692349 1 O py 17 -0.426291 2 H s + 19 0.425092 3 H s 14 -0.319117 1 O dyz + + Vector 9 Occ=0.000000D+00 E= 1.133833D+00 + MO Center= -2.7D-02, -2.9D-02, 2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.621086 1 O s 2 -0.910150 1 O s + 9 0.744864 1 O pz 16 0.490586 2 H s + 18 0.491102 3 H s 5 -0.484186 1 O pz + 17 -0.426087 2 H s 19 -0.425823 3 H s + 10 -0.375325 1 O dxx 15 -0.317874 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 1.167849D+00 + MO Center= -8.0D-03, 1.6D-03, 8.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.028149 1 O px 3 0.955686 1 O px + + Vector 11 Occ=0.000000D+00 E= 1.180721D+00 + MO Center= 1.8D-02, 4.2D-02, -1.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.710073 2 H s 18 0.711177 3 H s + 5 0.704677 1 O pz 17 -0.389719 2 H s + 19 -0.389376 3 H s 6 -0.326170 1 O s + 9 -0.288739 1 O pz 13 0.229749 1 O dyy + + Vector 12 Occ=0.000000D+00 E= 1.384514D+00 + MO Center= -7.4D-04, 1.3D-02, 1.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.510506 1 O py 4 -1.021750 1 O py + 17 -0.934844 2 H s 19 0.935260 3 H s + 9 0.272171 1 O pz 5 -0.184286 1 O pz + + Vector 13 Occ=0.000000D+00 E= 1.433397D+00 + MO Center= 4.7D-02, 8.7D-02, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.628985 1 O s 2 -1.436467 1 O s + 9 -1.143870 1 O pz 17 -0.805578 2 H s + 19 -0.806493 3 H s 13 -0.635948 1 O dyy + 5 0.489050 1 O pz 15 -0.410417 1 O dzz + 16 -0.312860 2 H s 18 -0.312722 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.018721D+00 + MO Center= -1.4D-02, -7.1D-03, 1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.947149 1 O dzz 14 -0.531399 1 O dyz + 13 -0.526961 1 O dyy 10 -0.358371 1 O dxx + 12 -0.297495 1 O dxz 6 -0.233087 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.031133D+00 + MO Center= -8.4D-03, 1.0D-03, 8.7D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.681563 1 O dxy 12 0.314688 1 O dxz + + + center of mass + -------------- + x = -0.00258245 y = 0.02272235 z = 0.04407491 + + moments of inertia (a.u.) + ------------------ + 6.155330507195 -0.266185800841 0.185335033231 + -0.266185800841 2.211585220634 -0.350250164177 + 0.185335033231 -0.350250164177 4.020009073007 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.87 2.00 0.90 2.91 0.91 2.06 0.08 + 2 H 1 0.57 0.47 0.10 + 3 H 1 0.57 0.47 0.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.094145 0.000000 0.078291 + 1 0 1 0 0.148179 0.000000 0.391182 + 1 0 0 1 -0.851621 0.000000 -0.500996 + + 2 2 0 0 -5.338111 0.000000 0.035987 + 2 1 1 0 0.149191 0.000000 0.263306 + 2 1 0 1 -0.084723 0.000000 -0.165556 + 2 0 2 0 -3.114464 0.000000 3.960160 + 2 0 1 1 0.205130 0.000000 0.362991 + 2 0 0 2 -4.329185 0.000000 1.980308 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.015811 0.001891 0.163727 -0.000201 -0.000505 0.001671 + 2 H 0.183076 1.582557 -0.654066 0.000065 -0.000505 -0.001056 + 3 H 0.021701 -1.206501 -1.156743 0.000136 0.001011 -0.000616 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.03 | + ---------------------------------------- + | WALL | 0.00 | 0.03 | + ---------------------------------------- + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 46 46 2296 477 27 0 0 68 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 2.70e+05 1.39e+05 2.27e+04 0.00e+00 0.00e+00 5.44e+02 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 37544 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 28 + current total bytes 0 0 + maximum total bytes 1060104 16000888 + maximum total K-bytes 1061 16001 + maximum total M-bytes 2 17 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.1s wall: 0.1s diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/README b/examples/COUPLE/lammps_nwchem/lammps_nwchem/README deleted file mode 100644 index 2ee07f959f..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/README +++ /dev/null @@ -1,197 +0,0 @@ -Sample LAMMPS MD wrapper on NWChem via client/server coupling - -See the MESSAGE package (doc/Section_messages.html#MESSAGE) and -Section_howto.html#howto10 for more details on how client/server -coupling works in LAMMPS. - -In this dir, the nwchem_wrap.py is a wrapper on the NWChem electronic -structure code so it can work as a "server" code which LAMMPS drives -as a "client" code to perform ab initio MD. LAMMPS performs the MD -timestepping, sends NWChem a current set of coordinates each timestep, -NWChem computes forces and energy (and virial) and returns that info -to LAMMPS. - -Messages are exchanged between NWChem and LAMMPS via a client/server -library (CSlib), which is included in the LAMMPS distribution in -lib/message. As explained below you can choose to exchange data -between the two programs either via files or sockets (ZMQ). If the -nwchem_wrap.py program became parallel, or the CSlib library calls were -integrated into NWChem directly, then data could also be exchanged via -MPI. - -There are 2 examples provided in the planeware and ao_basis -sub-directories. See details below. - ----------------- - -Build LAMMPS with its MESSAGE package installed: - -See the Build extras doc page and its MESSAGE package -section for details. - -CMake: - --D PKG_MESSAGE=yes # include the MESSAGE package --D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes - -Traditional make: - -cd lammps/lib/message -python Install.py -m -z # build CSlib with MPI and ZMQ support -cd lammps/src -make yes-message -make mpi - -You can leave off the -z if you do not have ZMQ on your system. - ----------------- - -Build the CSlib in a form usable by the nwchem_wrapper.py script: - -% cd lammps/lib/message/cslib/src -% make shlib # build serial and parallel shared lib with ZMQ support -% make shlib zmq=no # build serial and parallel shared lib w/out ZMQ support - -This will make a shared library versions of the CSlib, which Python -requires. Python must be able to find both the cslib.py script and -the libcsnompi.so library in your lammps/lib/message/cslib/src -directory. If it is not able to do this, you will get an error when -you run nwchem_wrapper.py. - -You can do this by augmenting two environment variables, either from -the command line, or in your shell start-up script. Here is the -sample syntax for the csh or tcsh shells: - -setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/lib/message/cslib/src -setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/lib/message/cslib/src - ----------------- - -Prepare to use NWChem and the nwchem_wrap.py script - -You can run the nwchem_wrap.py script as-is to test that the coupling -between it and LAMMPS is functional. This will use the included -nwchem_lammps.out files output by a previous NWChem run. - -But note that the as-is version of nwchem_wrap.py will not attempt to -run NWChem. - -To do this, you must edit the 1st nwchemcmd line at the top of -nwchem_wrapper.py to be the launch command needed to run NWChem on -your system. It can be a command to run NWChem in serial or in -parallel, e.g. an mpirun command. Then comment out the 2nd nwchemcmd -line immediately following it. - -Ensure you have the necessary NWChem input file in this directory, -suitable for the NWChem calculation you want to perform. - -Example input files are provided for both atom-centered AO basis sets -and plane-wave basis sets. Note that the NWChem template file should -be matched to the LAMMPS input script (# of atoms and atom types, box -size, etc). - -Once you run NWChem yourself, the nwchem_lammps.out file will be -overwritten. - -The syntax of the wrapper is: -nwchem_wrap.py file/zmq ao/pw input_template -* file/zmg = messaging mode, must match LAMMPS messaging mode -* ao/pw = basis set mode, selects between atom-centered and plane-wave - the input_template file must correspond to the appropriate basis set mode: - the "ao" mode supports the scf and dft modules in NWChem, - the "pw" mode supports the nwpw module. -* input_template = NWChem input file used as template, must include a - "geometry" block with the atoms in the simulation, dummy - xyz coordinates should be included (but are not used). - Atom ordering must match LAMMPS input. - -During a simulation, the molecular orbitals from the previous timestep -will be used as the initial guess for the next NWChem calculation. If -a file named "nwchem_lammps.movecs" is in the directory the wrapper is -called from, these orbitals will be used as the initial guess orbitals -in the first step of the simulation. - ----------------- - -Example directories - -(1) planewave - -Demonstrates coupling of the nwpw module in NWChem with LAMMPS. Only fully -periodic boundary conditions and orthogonal simulation boxes are currently -supported by the wrapper. The included files provide an example run using a -2 atom unit cell of tungsten. - -Files: - * data.W LAMMPS input with geometry information - * in.client.W LAMMPS simulation input - * log.client.output LAMMPS simulation output - * w.nw NWChem template input file - * nwchem_lammps.out NWChem output - -(2) ao_basis - -Demonstrates coupling of the scf (or dft) modules in NWChem with -LAMMPS. Only fully aperiodic boundary conditions are currently -supported by the wrapper. The included files provide an example run -using a single water molecule. - -Files: - * data.h2o LAMMPS input with geometry information - * in.client.h2o LAMMPS simulation input - * log.client.output LAMMPS simulation output - * h2o.nw NWChem template input file - * nwchem_lammps.out NWChem output - -As noted above, you can run the nwchem_wrap.py script as-is to test that -the coupling between it and LAMMPS is functional. This will use the included -nwchem_lammps.out files. - ----------------- - -To run in client/server mode: - -NOTE: The nwchem_wrap.py script must be run with Python version 2, not -3. This is because it used the CSlib python wrapper, which only -supports version 2. We plan to upgrade CSlib to support Python 3. - -Both the client (LAMMPS) and server (nwchem_wrap.py) must use the same -messaging mode, namely file or zmq. This is an argument to the -nwchem_wrap.py code; it can be selected by setting the "mode" variable -when you run LAMMPS. The default mode = file. - -Here we assume LAMMPS was built to run in parallel, and the MESSAGE -package was installed with socket (ZMQ) support. This means either of -the messaging modes can be used and LAMMPS can be run in serial or -parallel. The nwchem_wrap.py code is always run in serial, but it -launches NWChem from Python via an mpirun command which can run NWChem -itself in parallel. - -When you run, the server should print out thermodynamic info every -timestep which corresponds to the forces and virial computed by NWChem. -NWChem will also generate output files each timestep. Output files from -previous timesteps are archived in a "nwchem_logs" directory. - -The examples below are commands you should use in two different -terminal windows. The order of the two commands (client or server -launch) does not matter. You can run them both in the same window if -you append a "&" character to the first one to run it in the -background. - --------------- - -File mode of messaging: - -% mpirun -np 1 lmp_mpi -v mode file < in.client.W -% python nwchem_wrap.py file pw w.nw - -% mpirun -np 2 lmp_mpi -v mode file < in.client.h2o -% python nwchem_wrap.py file ao h2o_dft.nw - -ZMQ mode of messaging: - -% mpirun -np 1 lmp_mpi -v mode zmq < in.client.W -% python nwchem_wrap.py zmq pw w.nw - -% mpirun -np 2 lmp_mpi -v mode zmq < in.client.h2o -% python nwchem_wrap.py zmq ao h2o_dft.nw diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/data.h2o b/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/data.h2o deleted file mode 100644 index 90f63e17ce..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/data.h2o +++ /dev/null @@ -1,20 +0,0 @@ -LAMMPS H2O data file - -3 atoms - -2 atom types - --10.0 10.0 xlo xhi --10.0 10.0 ylo yhi --10.0 10.0 zlo zhi - -Masses - -1 15.994915008544922 -2 1.0078250169754028 - -Atoms - -1 1 0.0 0.0 0.0 -2 2 0.0 0.756723 -0.585799 -3 2 0.0 -0.756723 -0.585799 diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/h2o.nw b/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/h2o.nw deleted file mode 100644 index 285a2a33c8..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/h2o.nw +++ /dev/null @@ -1,25 +0,0 @@ -echo - -memory global 40 mb stack 23 mb heap 5 mb - -geometry units angstrom noautosym - O 0.0 0.0 0.0 - H 1.0 0.5 0.0 - H -1.0 0.5 0.0 -end - -basis - O library 6-31g* - H library 6-31g* -end - -scf - maxiter 100 -end - -#dft -# xc b3lyp -#end - -task scf gradient -#task dft gradient diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/nwchem_wrap.py b/examples/COUPLE/lammps_nwchem/lammps_nwchem/nwchem_wrap.py deleted file mode 100644 index 8774eb74fe..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/nwchem_wrap.py +++ /dev/null @@ -1,448 +0,0 @@ -#!/usr/bin/env python - -# ---------------------------------------------------------------------- -# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov -# ---------------------------------------------------------------------- - -# Syntax: nwchem_wrap.py file/zmq ao/pw input_template -# file/zmg = messaging mode, must match LAMMPS messaging mode -# ao/pw = basis set mode, selects between atom-centered and plane-wave -# the input_template file must correspond to the appropriate basis set mode: -# the "ao" mode supports the scf and dft modules in NWChem, -# the "pw" mode supports the nwpw module. -# input_template = NWChem input file used as template, must include a -# "geometry" block with the atoms in the simulation, dummy -# xyz coordinates should be included (but are not used). -# Atom ordering must match LAMMPS input. - -# wrapper on NWChem -# receives message with list of coords -# creates NWChem inputs -# invokes NWChem to calculate self-consistent energy of that config -# reads NWChem outputs -# sends message with energy, forces, pressure to client - -from __future__ import print_function -import sys - -version = sys.version_info[0] -if version == 3: - sys.exit("The CSlib python wrapper does not yet support python 3") - -import subprocess -import re -import os -import shutil -from cslib import CSlib - -# comment out 2nd line once 1st line is correct for your system - -nwchemcmd = "mpirun -np 1 /usr/bin/nwchem nwchem_lammps.nw > " -nwchemcmd = "touch tmp" - -# enums matching FixClientMD class in LAMMPS - -SETUP,STEP = range(1,2+1) -DIM,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE = range(1,10+1) -FORCES,ENERGY,VIRIAL,ERROR = range(1,4+1) - -# ------------------------------------- -# functions - -# error message and exit - -def error(txt): - print("ERROR:",txt) - sys.exit(1) - -# ------------------------------------- -# read initial input file to setup problem -# return natoms - -def nwchem_setup_ao(input): - - template = open(input,'r') - - geometry_block = False - natoms = 0 - - while True: - line = template.readline() - if not line: break - - if geometry_block and re.search("end",line): - geometry_block = False - if geometry_block and not re.match("#",line) : - natoms += 1 - if re.search("geometry",line): - geometry_block = True - - return natoms - -# ------------------------------------- -# write a new input file for NWChem -# assumes the NWChem input geometry is to be specified in angstroms - -def nwchem_input_write_ao(input,coords): - - template = open(input,'r') - new_input = open("nwchem_lammps.nw",'w') - - geometry_block = False - i = 0 - - while True: - line = template.readline() - if not line: break - - if geometry_block and not re.match("#",line) and re.search("end",line): - geometry_block = False - if os.path.exists("nwchem_lammps.movecs"): - # The below is hacky, but one of these lines will be ignored - # by NWChem depending on if the input file is for scf/dft. - append = "\nscf\n vectors input nwchem_lammps.movecs\nend\n" - append2 = "\ndft\n vectors input nwchem_lammps.movecs\nend\n" - line = line + append + append2 - - if geometry_block and not re.match("#",line): - x = coords[3*i+0] - y = coords[3*i+1] - z = coords[3*i+2] - coord_string = " %g %g %g \n" % (x,y,z) - atom_string = line.split()[0] - line = atom_string + coord_string - i += 1 - - if (not re.match("#",line)) and re.search("geometry",line): - geometry_block = True - line = "geometry units angstrom noautosym\n" - - print(line,file=new_input,end='') - - new_input.close() - -# ------------------------------------- -# read a NWChem output nwchem_lammps.out file - -def nwchem_read_ao(natoms, log): - - nwchem_output = open(log, 'r') - energy_pattern = r"Total \w+ energy" - gradient_pattern = "x y z x y z" - - eout = 0.0 - fout = [] - - while True: - line = nwchem_output.readline() - if not line: break - - # pattern match for energy - if re.search(energy_pattern,line): - eout = float(line.split()[4]) - - # pattern match for forces - if re.search(gradient_pattern, line): - for i in range(natoms): - line = nwchem_output.readline() - forces = line.split() - fout += [float(forces[5]), float(forces[6]), float(forces[7])] - - # convert units - hartree2eV = 27.21138602 - bohr2angstrom = 0.52917721092 - eout = eout * hartree2eV - fout = [i * hartree2eV/bohr2angstrom for i in fout] - print(eout) - - return eout,fout - -# ------------------------------------- -# read initial planewave input file to setup problem -# return natoms,box -def nwchem_setup_pw(input): - - template = open(input,'r') - - geometry_block = False - system_block = False - coord_pattern = r"^\s*\w{1,2}(?:\s+-?(?:\d+.?\d*|\d*.?\d+)){3}" - natoms = 0 - box = [] - - while True: - line = template.readline() - if not line: break - - if geometry_block and re.search("system crystal",line): - system_block = True - for i in range(3): - line = template.readline() - line = re.sub(r'd|D', 'e', line) - box += [float(line.split()[1])] - - if geometry_block and not system_block and re.match("#",line) and re.search("end",line): - geometry_block = False - - if system_block and re.search("end",line): - system_block = False - - if geometry_block and not re.match("#",line) and re.search(coord_pattern,line): - natoms += 1 - - if re.search("geometry",line) and not re.match("#",line): - geometry_block = True - - return natoms,box - -# ------------------------------------- -# write a new planewave input file for NWChem -# assumes the NWChem input geometry is to be specified fractional coordinates - -def nwchem_input_write_pw(input,coords,box): - - template = open(input,'r') - new_input = open("nwchem_lammps.nw",'w') - - writing_atoms = False - geometry_block = False - system_block = False - coord_pattern = r"^\s*\w{1,2}(?:\s+-?(?:\d+.?\d*|\d*.?\d+)){3}" - i = 0 - - while True: - line = template.readline() - if not line: break - - if geometry_block and re.search("system crystal",line): - system_block = True - - if geometry_block and not system_block and not re.match("#",line) and re.search("end",line): - geometry_block = False - if os.path.exists("nwchem_lammps.movecs"): - append = "\nnwpw\n vectors input nwchem_lammps.movecs\nend\n" - line = line + append - - if system_block and re.search("end",line): - system_block = False - - if geometry_block and not re.match("#",line) and re.search(coord_pattern,line): - x = coords[3*i+0] / box[0] - y = coords[3*i+1] / box[1] - z = coords[3*i+2] / box[2] - coord_string = " %g %g %g \n" % (x,y,z) - atom_string = line.split()[0] - line = atom_string + coord_string - i += 1 - - if re.search("geometry",line) and not re.match("#",line): - geometry_block = True - - print(line,file=new_input,end='') - - new_input.close() - -# ------------------------------------- -# read a NWChem output nwchem_lammps.out file for planewave calculation - -def nwchem_read_pw(log): - nw_output = open(log, 'r') - - eout = 0.0 - sout = [] - fout = [] - reading_forces = False - - while True: - line = nw_output.readline() - if not line: break - - # pattern match for energy - if re.search("PSPW energy",line): - eout = float(line.split()[4]) - - # pattern match for forces - if re.search("C\.O\.M", line): - reading_forces = False - if reading_forces: - forces = line.split() - fout += [float(forces[3]), float(forces[4]), float(forces[5])] - if re.search("Ion Forces",line): - reading_forces = True - - # pattern match for stress - if re.search("=== total gradient ===",line): - stensor = [] - for i in range(3): - line = nw_output.readline() - line = line.replace("S ="," ") - stress = line.split() - stensor += [float(stress[1]), float(stress[2]), float(stress[3])] - sxx = stensor[0] - syy = stensor[4] - szz = stensor[8] - sxy = 0.5 * (float(stensor[1]) + float(stensor[3])) - sxz = 0.5 * (stensor[2] + stensor[6]) - syz = 0.5 * (stensor[5] + stensor[7]) - sout = [sxx,syy,szz,sxy,sxz,syz] - - # convert units - hartree2eV = 27.21138602 - bohr2angstrom = 0.52917721092 - austress2bar = 294210156.97 - eout = eout * hartree2eV - fout = [i * hartree2eV/bohr2angstrom for i in fout] - sout = [i * austress2bar for i in sout] - - return eout,fout,sout - -# ------------------------------------- -# main program - -# command-line args -# -if len(sys.argv) != 4: - print("Syntax: python nwchem_wrap.py file/zmq ao/pw input_template") - sys.exit(1) - -comm_mode = sys.argv[1] -basis_type = sys.argv[2] -input_template = sys.argv[3] - -if comm_mode == "file": cs = CSlib(1,comm_mode,"tmp.couple",None) -elif comm_mode == "zmq": cs = CSlib(1,comm_mode,"*:5555",None) -else: - print("Syntax: python nwchem_wrap.py file/zmq") - sys.exit(1) - - -natoms = 0 -box = [] -if basis_type == "ao": - natoms = nwchem_setup_ao(input_template) -elif basis_type == "pw": - natoms,box = nwchem_setup_pw(input_template) - -# initial message for AIMD protocol - -msgID,nfield,fieldID,fieldtype,fieldlen = cs.recv() -if msgID != 0: error("Bad initial client/server handshake") -protocol = cs.unpack_string(1) -if protocol != "md": error("Mismatch in client/server protocol") -cs.send(0,0) - -# endless server loop - -i = 0 -if not os.path.exists("nwchem_logs"): - os.mkdir("nwchem_logs") - -while 1: - - # recv message from client - # msgID = 0 = all-done message - - msgID,nfield,fieldID,fieldtype,fieldlen = cs.recv() - if msgID < 0: break - - # SETUP receive at beginning of each run - # required fields: DIM, PERIODICITY, ORIGIN, BOX, - # NATOMS, COORDS - # optional fields: others in enum above, but NWChem ignores them - - if msgID == SETUP: - - origin = [] - box_lmp = [] - natoms_recv = ntypes_recv = 0 - types = [] - coords = [] - - for field in fieldID: - if field == DIM: - dim = cs.unpack_int(DIM) - if dim != 3: error("NWChem only performs 3d simulations") - elif field == PERIODICITY: - periodicity = cs.unpack(PERIODICITY,1) - if basis_type == "ao": - if periodicity[0] or periodicity[1] or periodicity[2]: - error("NWChem AO basis wrapper only currently supports fully aperiodic systems") - elif basis_type == "pw": - if not periodicity[0] or not periodicity[1] or not periodicity[2]: - error("NWChem PW basis wrapper only currently supports fully periodic systems") - elif field == ORIGIN: - origin = cs.unpack(ORIGIN,1) - elif field == BOX: - box_lmp = cs.unpack(BOX,1) - if (basis_type == "pw"): - if (box[0] != box_lmp[0] or box[1] != box_lmp[4] or box[2] != box_lmp[8]): - error("NWChem wrapper mismatch in box dimensions") - elif field == NATOMS: - natoms_recv = cs.unpack_int(NATOMS) - if natoms != natoms_recv: - error("NWChem wrapper mismatch in number of atoms") - elif field == COORDS: - coords = cs.unpack(COORDS,1) - - if not origin or not box_lmp or not natoms or not coords: - error("Required NWChem wrapper setup field not received"); - - # STEP receive at each timestep of run or minimization - # required fields: COORDS - # optional fields: ORIGIN, BOX - - elif msgID == STEP: - - coords = [] - - for field in fieldID: - if field == COORDS: - coords = cs.unpack(COORDS,1) - - if not coords: error("Required NWChem wrapper step field not received"); - - else: error("NWChem wrapper received unrecognized message") - - # unpack coords from client - # create NWChem input - - if basis_type == "ao": - nwchem_input_write_ao(input_template,coords) - elif basis_type == "pw": - nwchem_input_write_pw(input_template,coords,box) - - # invoke NWChem - - i += 1 - log = "nwchem_lammps.out" - archive = "nwchem_logs/nwchem_lammps" + str(i) + ".out" - cmd = nwchemcmd + log - print("\nLaunching NWChem ...") - print(cmd) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - - shutil.copyfile(log,archive) - - # process NWChem output - - if basis_type == "ao": - energy,forces = nwchem_read_ao(natoms,log) - virial = [0,0,0,0,0,0] - elif basis_type == "pw": - energy,forces,virial = nwchem_read_pw(log) - - # return forces, energy to client - cs.send(msgID,3) - cs.pack(FORCES,4,3*natoms,forces) - cs.pack_double(ENERGY,energy) - cs.pack(VIRIAL,4,6,virial) - -# final reply to client - -cs.send(0,0) - -# clean-up - -del cs diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/data.W b/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/data.W deleted file mode 100644 index 8accd9ca79..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/data.W +++ /dev/null @@ -1,15 +0,0 @@ -LAMMPS W data file - -2 atoms - -1 atom types - -0.0 3.16 xlo xhi -0.0 3.16 ylo yhi -0.0 3.16 zlo zhi - -Atoms - -1 1 0.000 0.000 0.000 -2 1 1.58 1.58 1.58 - diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/in.client.W b/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/in.client.W deleted file mode 100644 index 8eef888b5b..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/in.client.W +++ /dev/null @@ -1,34 +0,0 @@ -# small W unit cell for use with NWChem - -variable mode index file - -if "${mode} == file" then & - "message client md file tmp.couple" & -elif "${mode} == zmq" & - "message client md zmq localhost:5555" & - -variable x index 1 -variable y index 1 -variable z index 1 - -units metal -atom_style atomic -atom_modify sort 0 0.0 map yes - -read_data data.W -mass 1 183.85 - -replicate $x $y $z - -velocity all create 300.0 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 10 check no - -fix 1 all nve -fix 2 all client/md -fix_modify 2 energy yes - -thermo 1 -run 3 - diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/log.client.output b/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/log.client.output deleted file mode 100644 index b797816583..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/log.client.output +++ /dev/null @@ -1,76 +0,0 @@ -LAMMPS (18 Sep 2018) -# small W unit cell for use with NWChem - -variable mode index file - -if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" -message client md file tmp.couple -variable x index 1 -variable y index 1 -variable z index 1 - -units metal -atom_style atomic -atom_modify sort 0 0.0 map yes - -read_data data.W - orthogonal box = (0 0 0) to (3.16 3.16 3.16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2 atoms -mass 1 183.85 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 - orthogonal box = (0 0 0) to (3.16 3.16 3.16) - 1 by 1 by 1 MPI processor grid - 2 atoms - Time spent = 0.000187325 secs - -velocity all create 300.0 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 10 check no - -fix 1 all nve -fix 2 all client/md -fix_modify 2 energy yes - -thermo 1 -run 3 -Per MPI rank memory allocation (min/avg/max) = 1.8 | 1.8 | 1.8 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 0 0 -549.75686 36815830 - 1 300 0 0 -549.75686 36815830 - 2 300 0 0 -549.75686 36815830 - 3 300 0 0 -549.75686 36815830 -Loop time of 0.400933 on 1 procs for 3 steps with 2 atoms - -Performance: 0.646 ns/day, 37.123 hours/ns, 7.483 timesteps/s -0.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.755e-06 | 4.755e-06 | 4.755e-06 | 0.0 | 0.00 -Output | 0.00010114 | 0.00010114 | 0.00010114 | 0.0 | 0.03 -Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 99.97 -Other | | 1.232e-05 | | | 0.00 - -Nlocal: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7 ave 7 max 7 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds not checked - -Total wall time: 0:00:09 diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/nwchem_lammps.out b/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/nwchem_lammps.out deleted file mode 100644 index 27185413eb..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/nwchem_lammps.out +++ /dev/null @@ -1,2305 +0,0 @@ - argument 1 = w.nw - - - -============================== echo of input deck ============================== -echo - -#**** Enter the geometry using fractional coordinates **** -geometry units angstrom noautosym - system crystal - lat_a 3.16d0 - lat_b 3.16d0 - lat_c 3.16d0 - end -W 0.0 0.0 0.0 -W 0.5 0.5 0.5 -end - -#***** setup the nwpw gamma point code **** -nwpw - simulation_cell - ngrid 16 16 16 - end - ewald_ncut 8 - mulliken - lcao #old default -end - -nwpw - tolerances 1.0d-9 1.0d-9 -end - -task pspw stress -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2017 - Pacific Northwest National Laboratory - Battelle Memorial Institute - - NWChem is an open-source computational chemistry package - distributed under the terms of the - Educational Community License (ECL) 2.0 - A copy of the license is included with this distribution - in the LICENSE.TXT file - - ACKNOWLEDGMENT - -------------- - - This software and its documentation were developed at the - EMSL at Pacific Northwest National Laboratory, a multiprogram - national laboratory, operated for the U.S. Department of Energy - by Battelle under Contract Number DE-AC05-76RL01830. Support - for this work was provided by the Department of Energy Office - of Biological and Environmental Research, Office of Basic - Energy Sciences, and the Office of Advanced Scientific Computing. - - - Job information - --------------- - - hostname = mcq - program = nwchem - date = Mon Sep 23 14:29:18 2019 - - compiled = Wed_Aug_15_19:14:19_2018 - source = /home/edo/debichem-team/nwchem/nwchem-6.8.1 - nwchem branch = 6.8.1 - nwchem revision = v6.8-133-ge032219 - ga revision = 5.6.5 - use scalapack = T - input = w.nw - prefix = w. - data base = ./w.db - status = startup - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - - !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 W 74.0000 0.00000000 0.00000000 0.00000000 - 2 W 74.0000 1.58000000 1.58000000 1.58000000 - - Lattice Parameters - ------------------ - - lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) - - a1=< 3.160 0.000 0.000 > - a2=< 0.000 3.160 0.000 > - a3=< 0.000 0.000 3.160 > - a= 3.160 b= 3.160 c= 3.160 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 31.6 - - reciprocal lattice vectors in a.u. - - b1=< 1.052 0.000 -0.000 > - b2=< -0.000 1.052 -0.000 > - b3=< 0.000 0.000 1.052 > - - Atomic Mass - ----------- - - W 183.951000 - - - - XYZ format geometry - ------------------- - 2 - geometry - W 0.00000000 0.00000000 0.00000000 - W 1.58000000 1.58000000 1.58000000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 W | 1 W | 5.17150 | 2.73664 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - >>>> PSPW Parallel Module - stress <<<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassmann/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Mon Sep 23 14:29:18 2019 <<< - ================ input data ======================== - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - Generating 1d pseudopotential for W - - Generated formatted_filename: ./W.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - - Generated formatted atomic orbitals, filename: ./W.aorb - - lcao guess, initial psi:w.movecs - - spin, nalpha, nbeta: 1 6 0 - - input psi filename:./w.movecs - - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - number of threads : 1 - parallel io : off - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: W valence charge: 6.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 0 - number of non-local projections: 8 - semicore corrections included : 1.800 (radius) 4.533 (charge) - cutoff = 2.389 3.185 2.244 - - - total charge: 0.000 - - atomic composition: - W : 2 - - number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 5.972 0.000 0.000 > - a2=< 0.000 5.972 0.000 > - a3=< 0.000 0.000 5.972 > - reciprocal: b1=< 1.052 0.000 -0.000 > - b2=< -0.000 1.052 -0.000 > - b3=< 0.000 0.000 1.052 > - lattice: a= 5.972 b= 5.972 c= 5.972 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 212.9 - - density cutoff= 8.857 fft= 16x 16x 16( 126 waves 126 per task) - wavefnc cutoff= 8.857 fft= 16x 16x 16( 126 waves 126 per task) - Ewald summation: cut radius= 1.90 and 8 - Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) - - technical parameters: - time step= 5.80 fictitious mass= 400000.0 - tolerance=0.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Mon Sep 23 14:29:20 2019 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - - 15 steepest descent iterations performed - 10 -0.2000104801E+02 -0.37587E-05 0.13338E-06 - 20 -0.2000105396E+02 -0.10125E-07 0.37843E-09 - 30 -0.2000105397E+02 -0.67882E-09 0.25413E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Mon Sep 23 14:29:20 2019 <<< - - -== Summary Of Results == - - number of electrons: spin up= 6.00000 down= 6.00000 (real space) - - total energy : -0.2000105397E+02 ( -0.10001E+02/ion) - total orbital energy: 0.5258382071E+01 ( 0.87640E+00/electron) - hartree energy : 0.2613505492E+00 ( 0.43558E-01/electron) - exc-corr energy : -0.9420636831E+01 ( -0.15701E+01/electron) - ion-ion energy : -0.2193948839E+02 ( -0.10970E+02/ion) - - kinetic (planewave) : 0.1407870943E+02 ( 0.23465E+01/electron) - V_local (planewave) : 0.1138092693E+02 ( 0.18968E+01/electron) - V_nl (planewave) : -0.1436191566E+02 ( -0.23937E+01/electron) - V_Coul (planewave) : 0.5227010984E+00 ( 0.87117E-01/electron) - V_xc. (planewave) : -0.6362039732E+01 ( -0.10603E+01/electron) - Virial Coefficient : -0.6265011295E+00 - - orbital energies: - 0.5487535E+00 ( 14.932eV) - 0.5487525E+00 ( 14.932eV) - 0.5487517E+00 ( 14.932eV) - 0.3889676E+00 ( 10.584eV) - 0.3889667E+00 ( 10.584eV) - 0.2049989E+00 ( 5.578eV) - - Total PSPW energy : -0.2000105397E+02 - - -=== Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - - - -== Center of Charge == - -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( 1.4929, 1.4929, 1.4929 ) - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 17.9146, 17.9146, 17.9146 ) au -|mu| = 31.0290 au, 78.8633 Debye - -== W.psp1 expansion coefficients == - -ATOM S P D F -W : 0.93998E-01 0.56488E-01 0.13036E+01 0.00000E+00 - - - - Generated formatted atomic orbitals, filename: ./W.aorb - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Mon Sep 23 14:29 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 2 - -W 0.000000 0.000000 0.000000 -W 1.579999 1.579999 1.579999 - - -== Atomic Orbital Expansion == - - W nodamping - - - ===================================================== - | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | - ===================================================== - - -== Using pseudoatomic orbital expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12495E+01 E= 0.54875E+00 ( 14.932eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 -0.42734 -0.00000 0.56337 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 -0.42734 -0.00000 0.56337 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12495E+01 E= 0.54875E+00 ( 14.932eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 -0.00000 0.00002 0.00000 0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 -0.00000 0.00002 0.00000 0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12495E+01 E= 0.54875E+00 ( 14.932eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 -0.56337 -0.00000 -0.42734 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 -0.56337 -0.00000 -0.42734 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14281E+01 E= 0.38897E+00 ( 10.584eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.49992 0.42773 0.00000 0.56299 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00009 0.00925 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.49991 -0.42773 0.00000 -0.56299 0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00009 -0.00925 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9998 0.0002 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15051E+01 E= 0.38897E+00 ( 10.584eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.47435 -0.54841 0.00000 0.41665 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.02565 -0.16016 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.47435 0.54841 0.00000 -0.41665 0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.02565 0.16016 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9487 0.0513 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19550E+01 E= 0.20500E+00 ( 5.578eV) - -NO ATOM L POPULATION - s - 1 W 0 0.49970 0.70689 - px pz py - 1 W 1 0.00000 0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00030 -0.01746 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 - s - 2 W 0 0.49970 0.70689 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00030 -0.01746 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.9994 0.0000 0.0000 0.0006 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 W UP 3.00000 0.49970 0.00000 2.47426 0.02604 - 1 W DOWN 3.00000 0.49970 0.00000 2.47426 0.02604 - 2 W UP 3.00000 0.49970 0.00000 2.47426 0.02604 - 2 W DOWN 3.00000 0.49970 0.00000 2.47426 0.02604 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 16.66% 0.00% 82.48% 0.87% - UP 16.66% 0.00% 82.48% 0.87% - TOTAL 16.66% 0.00% 82.48% 0.87% - - ************************************************************* - ** ** - ** PSPW Atomic Point Charge (APC) Analysis ** - ** ** - ** Point charge analysis based on paper by P.E. Blochl ** - ** (J. Chem. Phys. vol 103, page 7422, 1995) ** - ** ** - ************************************************************* - - pspw_APC data structure - ----------------------- - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - charge analysis on each atom - ---------------------------- - - no atom Qelc Qion Qtotal - -- ---- ------- ------- ------- - 1 W -3.500 6.000 2.500 - 2 W -9.500 6.000 -3.500 - Total Q -13.000 12.000 -1.000 - - - gaussian coefficients of model density - -------------------------------------- - - no atom g=0.000 g=0.600 g=0.900 g=1.350 - -- ---- ------- ------- ------- ------- - 1 W 6.000 46.000 -75.500 26.000 - 2 W 6.000 -17.625 40.500 -32.375 - - -=== Electric Field at Atoms === - - 1 W Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00000 0.00000 ) - 2 W Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - - output psi filename:./w.movecs - - -== Timing == - -cputime in seconds - prologue : 0.246520E+01 - main loop : 0.218408E+00 - epilogue : 0.196378E+00 - total : 0.287999E+01 - cputime/step: 0.186674E-02 ( 117 evalulations, 25 linesearches) - - -Time spent doing total step percent - total time : 0.288044E+01 0.246191E-01 100.0 % - i/o time : 0.793162E+00 0.677916E-02 27.5 % - FFTs : 0.794410E-01 0.678983E-03 2.8 % - dot products : 0.401928E-02 0.343528E-04 0.1 % - geodesic : 0.812297E-02 0.694271E-04 0.3 % - ffm_dgemm : 0.340981E-03 0.291437E-05 0.0 % - fmf_dgemm : 0.111075E-02 0.949356E-05 0.0 % - mmm_dgemm : 0.146757E-03 0.125433E-05 0.0 % - m_diagonalize : 0.464895E-03 0.397346E-05 0.0 % - exchange correlation : 0.105077E+00 0.898093E-03 3.6 % - local pseudopotentials : 0.326800E-04 0.279316E-06 0.0 % - non-local pseudopotentials : 0.585081E-02 0.500069E-04 0.2 % - hartree potentials : 0.774990E-03 0.662385E-05 0.0 % - ion-ion interaction : 0.368566E-02 0.315014E-04 0.1 % - structure factors : 0.526235E+00 0.449774E-02 18.3 % - phase factors : 0.173820E-04 0.148564E-06 0.0 % - masking and packing : 0.134380E+00 0.114855E-02 4.7 % - queue fft : 0.649379E-01 0.555025E-03 2.3 % - queue fft (serial) : 0.461475E-01 0.394423E-03 1.6 % - queue fft (message passing): 0.166764E-01 0.142533E-03 0.6 % - non-local psp FFM : 0.303331E-02 0.259257E-04 0.1 % - non-local psp FMF : 0.706270E-03 0.603650E-05 0.0 % - non-local psp FFM A : 0.298729E-03 0.255324E-05 0.0 % - non-local psp FFM B : 0.252926E-02 0.216176E-04 0.1 % - - >>> JOB COMPLETED AT Mon Sep 23 14:29:21 2019 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassmann/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Mon Sep 23 14:29:21 2019 <<< - ================ input data ======================== - - input psi filename:./w.movecs - - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - number of threads : 1 - parallel io : off - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: W valence charge: 6.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 0 - number of non-local projections: 8 - semicore corrections included : 1.800 (radius) 4.537 (charge) - cutoff = 2.389 3.185 2.244 - - - total charge: 0.000 - - atomic composition: - W : 2 - - number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 5.972 0.000 0.000 > - a2=< 0.000 5.972 0.000 > - a3=< 0.000 0.000 5.972 > - reciprocal: b1=< 1.052 0.000 -0.000 > - b2=< -0.000 1.052 -0.000 > - b3=< 0.000 0.000 1.052 > - lattice: a= 5.972 b= 5.972 c= 5.972 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 212.9 - - density cutoff= 17.714 fft= 16x 16x 16( 370 waves 370 per task) - wavefnc cutoff= 17.714 fft= 16x 16x 16( 370 waves 370 per task) - Ewald summation: cut radius= 1.90 and 8 - Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) - - technical parameters: - time step= 5.80 fictitious mass= 400000.0 - tolerance=0.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Mon Sep 23 14:29:21 2019 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2020117257E+02 -0.65975E-06 0.18611E-07 - 20 -0.2020117265E+02 -0.51757E-09 0.18099E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Mon Sep 23 14:29:21 2019 <<< - - -== Summary Of Results == - - number of electrons: spin up= 6.00000 down= 6.00000 (real space) - - total energy : -0.2020117265E+02 ( -0.10101E+02/ion) - total orbital energy: 0.5095674266E+01 ( 0.84928E+00/electron) - hartree energy : 0.2895200675E+00 ( 0.48253E-01/electron) - exc-corr energy : -0.9444169901E+01 ( -0.15740E+01/electron) - ion-ion energy : -0.2193948849E+02 ( -0.10970E+02/ion) - - kinetic (planewave) : 0.1440959829E+02 ( 0.24016E+01/electron) - V_local (planewave) : 0.1156148265E+02 ( 0.19269E+01/electron) - V_nl (planewave) : -0.1507811526E+02 ( -0.25130E+01/electron) - V_Coul (planewave) : 0.5790401350E+00 ( 0.96507E-01/electron) - V_xc. (planewave) : -0.6376331545E+01 ( -0.10627E+01/electron) - Virial Coefficient : -0.6463694432E+00 - - orbital energies: - 0.5415668E+00 ( 14.737eV) - 0.5415663E+00 ( 14.737eV) - 0.5415658E+00 ( 14.737eV) - 0.3599778E+00 ( 9.796eV) - 0.3599778E+00 ( 9.796eV) - 0.2031826E+00 ( 5.529eV) - - Total PSPW energy : -0.2020117265E+02 - - -=== Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - - - -== Center of Charge == - -spin up ( -0.0000, -0.0000, 0.0000 ) -spin down ( -0.0000, -0.0000, 0.0000 ) - total ( -0.0000, -0.0000, 0.0000 ) -ionic ( 1.4929, 1.4929, 1.4929 ) - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 17.9146, 17.9146, 17.9146 ) au -|mu| = 31.0290 au, 78.8633 Debye - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Mon Sep 23 14:29 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 2 - -W 0.000000 0.000000 0.000000 -W 1.579999 1.579999 1.579999 - - -== Atomic Orbital Expansion == - - W nodamping - - - ===================================================== - | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | - ===================================================== - - -== Using pseudoatomic orbital expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54157E+00 ( 14.737eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 0.49980 0.00000 -0.50020 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 0.49980 0.00000 -0.50020 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54157E+00 ( 14.737eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 0.00000 -0.00001 -0.00000 -0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 0.00000 -0.00001 -0.00000 -0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54157E+00 ( 14.737eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 -0.50020 -0.00000 -0.49980 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 -0.50020 -0.00000 -0.49980 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14815E+01 E= 0.35998E+00 ( 9.796eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.48214 0.68695 -0.00000 -0.10120 -0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.01786 0.13364 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.48214 -0.68695 -0.00000 0.10120 -0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.01786 -0.13364 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9643 0.0357 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14420E+01 E= 0.35998E+00 ( 9.796eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.49535 0.10258 0.00000 0.69630 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00465 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.49535 -0.10258 0.00000 -0.69630 0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00465 0.06819 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9907 0.0093 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19541E+01 E= 0.20318E+00 ( 5.529eV) - -NO ATOM L POPULATION - s - 1 W 0 0.49972 0.70691 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00028 -0.01665 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 - s - 2 W 0 0.49972 0.70691 - px pz py - 2 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00028 -0.01665 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.9994 0.0000 0.0000 0.0006 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 W UP 3.00000 0.49972 0.00000 2.47749 0.02279 - 1 W DOWN 3.00000 0.49972 0.00000 2.47749 0.02279 - 2 W UP 3.00000 0.49972 0.00000 2.47749 0.02279 - 2 W DOWN 3.00000 0.49972 0.00000 2.47749 0.02279 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 16.66% 0.00% 82.58% 0.76% - UP 16.66% 0.00% 82.58% 0.76% - TOTAL 16.66% 0.00% 82.58% 0.76% - - ************************************************************* - ** ** - ** PSPW Atomic Point Charge (APC) Analysis ** - ** ** - ** Point charge analysis based on paper by P.E. Blochl ** - ** (J. Chem. Phys. vol 103, page 7422, 1995) ** - ** ** - ************************************************************* - - pspw_APC data structure - ----------------------- - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - charge analysis on each atom - ---------------------------- - - no atom Qelc Qion Qtotal - -- ---- ------- ------- ------- - 1 W -8.000 6.000 -2.000 - 2 W -5.500 6.000 0.500 - Total Q -13.500 12.000 -1.500 - - - gaussian coefficients of model density - -------------------------------------- - - no atom g=0.000 g=0.600 g=0.900 g=1.350 - -- ---- ------- ------- ------- ------- - 1 W 6.000 37.000 -52.000 7.000 - 2 W 6.000 -7.500 18.000 -16.000 - - -=== Electric Field at Atoms === - - 1 W Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 W Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 0.00000 ) - - output psi filename:./w.movecs - - -== Timing == - -cputime in seconds - prologue : 0.745387E-01 - main loop : 0.136737E+00 - epilogue : 0.182997E-01 - total : 0.229575E+00 - cputime/step: 0.210365E-02 ( 65 evalulations, 15 linesearches) - - -Time spent doing total step percent - total time : 0.230022E+00 0.353880E-02 100.0 % - i/o time : 0.368268E-02 0.566566E-04 1.6 % - FFTs : 0.118074E-01 0.181652E-03 5.1 % - dot products : 0.278644E-02 0.428683E-04 1.2 % - geodesic : 0.648055E-02 0.997007E-04 2.8 % - ffm_dgemm : 0.284575E-03 0.437808E-05 0.1 % - fmf_dgemm : 0.189982E-02 0.292280E-04 0.8 % - mmm_dgemm : 0.513420E-04 0.789877E-06 0.0 % - m_diagonalize : 0.289267E-03 0.445026E-05 0.1 % - exchange correlation : 0.533441E-01 0.820678E-03 23.2 % - local pseudopotentials : 0.185780E-04 0.285815E-06 0.0 % - non-local pseudopotentials : 0.490618E-02 0.754796E-04 2.1 % - hartree potentials : 0.506539E-03 0.779291E-05 0.2 % - ion-ion interaction : 0.228455E-02 0.351469E-04 1.0 % - structure factors : 0.998308E-02 0.153586E-03 4.3 % - phase factors : 0.119090E-04 0.183215E-06 0.0 % - masking and packing : 0.834395E-02 0.128368E-03 3.6 % - queue fft : 0.432896E-01 0.665994E-03 18.8 % - queue fft (serial) : 0.309097E-01 0.475534E-03 13.4 % - queue fft (message passing): 0.111107E-01 0.170934E-03 4.8 % - non-local psp FFM : 0.270164E-02 0.415637E-04 1.2 % - non-local psp FMF : 0.966417E-03 0.148680E-04 0.4 % - non-local psp FFM A : 0.351360E-03 0.540554E-05 0.2 % - non-local psp FFM B : 0.216041E-02 0.332371E-04 0.9 % - - >>> JOB COMPLETED AT Mon Sep 23 14:29:21 2019 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassmann/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Mon Sep 23 14:29:21 2019 <<< - ================ input data ======================== - - input psi filename:./w.movecs - - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - number of threads : 1 - parallel io : off - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: W valence charge: 6.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 0 - number of non-local projections: 8 - semicore corrections included : 1.800 (radius) 4.538 (charge) - cutoff = 2.389 3.185 2.244 - - - total charge: 0.000 - - atomic composition: - W : 2 - - number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 5.972 0.000 0.000 > - a2=< 0.000 5.972 0.000 > - a3=< 0.000 0.000 5.972 > - reciprocal: b1=< 1.052 0.000 -0.000 > - b2=< -0.000 1.052 -0.000 > - b3=< 0.000 0.000 1.052 > - lattice: a= 5.972 b= 5.972 c= 5.972 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 212.9 - - density cutoff= 26.570 fft= 16x 16x 16( 679 waves 679 per task) - wavefnc cutoff= 26.570 fft= 16x 16x 16( 679 waves 679 per task) - Ewald summation: cut radius= 1.90 and 8 - Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) - - technical parameters: - time step= 5.80 fictitious mass= 400000.0 - tolerance=0.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Mon Sep 23 14:29:21 2019 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2020451899E+02 -0.26409E-08 0.50388E-10 - 20 -0.2020451899E+02 -0.97153E-09 0.52248E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Mon Sep 23 14:29:21 2019 <<< - - -== Summary Of Results == - - number of electrons: spin up= 6.00000 down= 6.00000 (real space) - - total energy : -0.2020451899E+02 ( -0.10102E+02/ion) - total orbital energy: 0.5093462286E+01 ( 0.84891E+00/electron) - hartree energy : 0.2902599490E+00 ( 0.48377E-01/electron) - exc-corr energy : -0.9444898225E+01 ( -0.15741E+01/electron) - ion-ion energy : -0.2193948849E+02 ( -0.10970E+02/ion) - - kinetic (planewave) : 0.1441599938E+02 ( 0.24027E+01/electron) - V_local (planewave) : 0.1156112031E+02 ( 0.19269E+01/electron) - V_nl (planewave) : -0.1508751191E+02 ( -0.25146E+01/electron) - V_Coul (planewave) : 0.5805198980E+00 ( 0.96753E-01/electron) - V_xc. (planewave) : -0.6376665384E+01 ( -0.10628E+01/electron) - Virial Coefficient : -0.6466799038E+00 - - orbital energies: - 0.5414224E+00 ( 14.733eV) - 0.5414220E+00 ( 14.733eV) - 0.5414216E+00 ( 14.733eV) - 0.3596618E+00 ( 9.787eV) - 0.3596618E+00 ( 9.787eV) - 0.2031417E+00 ( 5.528eV) - - Total PSPW energy : -0.2020451899E+02 - - -=== Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - - - -== Center of Charge == - -spin up ( -0.0000, -0.0000, 0.0000 ) -spin down ( -0.0000, -0.0000, 0.0000 ) - total ( -0.0000, -0.0000, 0.0000 ) -ionic ( 1.4929, 1.4929, 1.4929 ) - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 17.9146, 17.9146, 17.9146 ) au -|mu| = 31.0290 au, 78.8633 Debye - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Mon Sep 23 14:29 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 2 - -W 0.000000 0.000000 0.000000 -W 1.579999 1.579999 1.579999 - - -== Atomic Orbital Expansion == - - W nodamping - - - ===================================================== - | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | - ===================================================== - - -== Using pseudoatomic orbital expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 -0.50150 0.00000 0.49850 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 -0.50150 0.00000 0.49850 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 0.00000 0.00001 -0.00000 0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 0.00000 0.00001 -0.00000 0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 0.49850 -0.00000 0.50150 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 0.49850 -0.00000 0.50150 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14906E+01 E= 0.35966E+00 ( 9.787eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.47918 0.62168 0.00000 -0.30446 0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.02082 0.14429 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.47918 -0.62168 -0.00000 0.30446 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.02082 -0.14429 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9584 0.0416 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14301E+01 E= 0.35966E+00 ( 9.787eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.49946 -0.31083 -0.00000 -0.63470 0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00054 0.02331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.49946 0.31083 0.00000 0.63470 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00054 -0.02331 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9989 0.0011 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19541E+01 E= 0.20314E+00 ( 5.528eV) - -NO ATOM L POPULATION - s - 1 W 0 0.49973 0.70692 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00027 -0.01628 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 - s - 2 W 0 0.49973 0.70692 - px pz py - 2 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00027 -0.01628 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.9995 0.0000 0.0000 0.0005 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 W UP 3.00000 0.49973 0.00000 2.47864 0.02163 - 1 W DOWN 3.00000 0.49973 0.00000 2.47864 0.02163 - 2 W UP 3.00000 0.49973 0.00000 2.47864 0.02163 - 2 W DOWN 3.00000 0.49973 0.00000 2.47864 0.02163 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 16.66% 0.00% 82.62% 0.72% - UP 16.66% 0.00% 82.62% 0.72% - TOTAL 16.66% 0.00% 82.62% 0.72% - - ************************************************************* - ** ** - ** PSPW Atomic Point Charge (APC) Analysis ** - ** ** - ** Point charge analysis based on paper by P.E. Blochl ** - ** (J. Chem. Phys. vol 103, page 7422, 1995) ** - ** ** - ************************************************************* - - pspw_APC data structure - ----------------------- - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - charge analysis on each atom - ---------------------------- - - no atom Qelc Qion Qtotal - -- ---- ------- ------- ------- - 1 W -6.906 6.000 -0.906 - 2 W -5.625 6.000 0.375 - Total Q -12.531 12.000 -0.531 - - - gaussian coefficients of model density - -------------------------------------- - - no atom g=0.000 g=0.600 g=0.900 g=1.350 - -- ---- ------- ------- ------- ------- - 1 W 6.000 -25.719 50.250 -31.438 - 2 W 6.000 -5.000 12.188 -12.812 - - -=== Electric Field at Atoms === - - 1 W Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 W Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 -0.00000 ) - - output psi filename:./w.movecs - - -== Timing == - -cputime in seconds - prologue : 0.745646E-01 - main loop : 0.114422E+00 - epilogue : 0.186484E-01 - total : 0.207635E+00 - cputime/step: 0.233514E-02 ( 49 evalulations, 11 linesearches) - - -Time spent doing total step percent - total time : 0.208073E+00 0.424639E-02 100.0 % - i/o time : 0.369110E-02 0.753285E-04 1.8 % - FFTs : 0.938805E-02 0.191593E-03 4.5 % - dot products : 0.334735E-02 0.683133E-04 1.6 % - geodesic : 0.620612E-02 0.126655E-03 3.0 % - ffm_dgemm : 0.410025E-03 0.836786E-05 0.2 % - fmf_dgemm : 0.262005E-02 0.534703E-04 1.3 % - mmm_dgemm : 0.403200E-04 0.822857E-06 0.0 % - m_diagonalize : 0.265351E-03 0.541533E-05 0.1 % - exchange correlation : 0.403655E-01 0.823786E-03 19.4 % - local pseudopotentials : 0.218100E-04 0.445102E-06 0.0 % - non-local pseudopotentials : 0.583915E-02 0.119166E-03 2.8 % - hartree potentials : 0.445709E-03 0.909610E-05 0.2 % - ion-ion interaction : 0.230654E-02 0.470722E-04 1.1 % - structure factors : 0.101746E-01 0.207644E-03 4.9 % - phase factors : 0.125530E-04 0.256184E-06 0.0 % - masking and packing : 0.763773E-02 0.155872E-03 3.7 % - queue fft : 0.369776E-01 0.754645E-03 17.8 % - queue fft (serial) : 0.262466E-01 0.535645E-03 12.6 % - queue fft (message passing): 0.969198E-02 0.197796E-03 4.7 % - non-local psp FFM : 0.320117E-02 0.653300E-04 1.5 % - non-local psp FMF : 0.137954E-02 0.281539E-04 0.7 % - non-local psp FFM A : 0.490631E-03 0.100129E-04 0.2 % - non-local psp FFM B : 0.245399E-02 0.500814E-04 1.2 % - - >>> JOB COMPLETED AT Mon Sep 23 14:29:21 2019 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassmann/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Mon Sep 23 14:29:21 2019 <<< - ================ input data ======================== - - input psi filename:./w.movecs - - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - number of threads : 1 - parallel io : off - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: W valence charge: 6.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 0 - number of non-local projections: 8 - semicore corrections included : 1.800 (radius) 4.538 (charge) - cutoff = 2.389 3.185 2.244 - - - total charge: 0.000 - - atomic composition: - W : 2 - - number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 5.972 0.000 0.000 > - a2=< 0.000 5.972 0.000 > - a3=< 0.000 0.000 5.972 > - reciprocal: b1=< 1.052 0.000 -0.000 > - b2=< -0.000 1.052 -0.000 > - b3=< 0.000 0.000 1.052 > - lattice: a= 5.972 b= 5.972 c= 5.972 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 212.9 - - density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task) - Ewald summation: cut radius= 1.90 and 8 - Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413) - - technical parameters: - time step= 5.80 fictitious mass= 400000.0 - tolerance=0.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Mon Sep 23 14:29:21 2019 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2020461705E+02 -0.23340E-09 0.27270E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Mon Sep 23 14:29:21 2019 <<< - - -== Summary Of Results == - - number of electrons: spin up= 6.00000 down= 6.00000 (real space) - - total energy : -0.2020461705E+02 ( -0.10102E+02/ion) - total orbital energy: 0.5093528357E+01 ( 0.84892E+00/electron) - hartree energy : 0.2902733730E+00 ( 0.48379E-01/electron) - exc-corr energy : -0.9445058980E+01 ( -0.15742E+01/electron) - ion-ion energy : -0.2193948849E+02 ( -0.10970E+02/ion) - - kinetic (planewave) : 0.1441576162E+02 ( 0.24026E+01/electron) - V_local (planewave) : 0.1156121019E+02 ( 0.19269E+01/electron) - V_nl (planewave) : -0.1508731476E+02 ( -0.25146E+01/electron) - V_Coul (planewave) : 0.5805467460E+00 ( 0.96758E-01/electron) - V_xc. (planewave) : -0.6376675440E+01 ( -0.10628E+01/electron) - Virial Coefficient : -0.6466694934E+00 - - orbital energies: - 0.5414197E+00 ( 14.733eV) - 0.5414193E+00 ( 14.733eV) - 0.5414189E+00 ( 14.733eV) - 0.3596821E+00 ( 9.788eV) - 0.3596821E+00 ( 9.788eV) - 0.2031419E+00 ( 5.528eV) - - Total PSPW energy : -0.2020461705E+02 - - -=== Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - - - -== Center of Charge == - -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( 1.4929, 1.4929, 1.4929 ) - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 17.9146, 17.9146, 17.9146 ) au -|mu| = 31.0290 au, 78.8633 Debye - - -Translation force removed: ( -0.00000 -0.00000 -0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 W ( 0.000000 0.000000 -0.000000 ) - 2 W ( -0.000000 -0.000000 -0.000000 ) - C.O.M. ( 0.000000 0.000000 -0.000000 ) - =============================================== - |F| = 0.418432E-08 - |F|/nion = 0.209216E-08 - max|Fatom|= 0.295876E-08 ( 0.000eV/Angstrom) - - - - Outputing formatted_stress_filename: ./W.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.12513 0.00001 0.00000 ) - ( 0.00001 0.12513 0.00000 ) - ( 0.00000 0.00000 0.12513 ) - =================================================== - |S| = 0.21673E+00 - pressure = 0.125E+00 au - = 0.368E+02 Mbar - = 0.368E+04 GPa - = 0.363E+08 atm - - - dE/da = 0.12513 - dE/db = 0.12513 - dE/dc = 0.12513 - dE/dalpha = 0.00000 - dE/dbeta = 0.00000 - dE/dgamma = -0.00004 - - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Mon Sep 23 14:29 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 2 - -W 0.000000 0.000000 0.000000 -W 1.579999 1.579999 1.579999 - - -== Atomic Orbital Expansion == - - W nodamping - - - ===================================================== - | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | - ===================================================== - - -== Using pseudoatomic orbital expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 -0.50144 0.00000 0.49855 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 -0.50144 0.00000 0.49855 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 0.00000 -0.00000 -0.00001 0.00000 -0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 -0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 0.00000 -0.00000 -0.00001 0.00000 -0.70711 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 0.00000 - px pz py - 1 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.50000 -0.00000 -0.49855 0.00000 -0.50144 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 - s - 2 W 0 0.00000 0.00000 - px pz py - 2 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.50000 -0.00000 -0.49855 0.00000 -0.50144 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 1.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14893E+01 E= 0.35968E+00 ( 9.788eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.47961 -0.61917 -0.00000 0.31022 -0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.02039 -0.14281 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.47961 0.61917 0.00000 -0.31022 -0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.02039 0.14281 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9592 0.0408 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14299E+01 E= 0.35968E+00 ( 9.788eV) - -NO ATOM L POPULATION - s - 1 W 0 0.00000 -0.00000 - px pz py - 1 W 1 0.00000 -0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.49953 0.31660 0.00000 0.63190 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00047 -0.02171 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - s - 2 W 0 0.00000 -0.00000 - px pz py - 2 W 1 0.00000 0.00000 0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.49953 -0.31660 -0.00000 -0.63190 -0.00000 0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00047 0.02171 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 0.0000 0.9991 0.0009 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19540E+01 E= 0.20314E+00 ( 5.528eV) - -NO ATOM L POPULATION - s - 1 W 0 0.49974 0.70692 - px pz py - 1 W 1 0.00000 -0.00000 -0.00000 0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 1 W 2 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 1 W 3 0.00026 -0.01609 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 - s - 2 W 0 0.49974 0.70692 - px pz py - 2 W 1 0.00000 0.00000 0.00000 -0.00000 - dx2-y2 dzx d3z2-1 dyz dxy - 2 W 2 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 - fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2) - 2 W 3 0.00026 -0.01609 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(W ) 0.5000 2(W ) 0.5000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.9995 0.0000 0.0000 0.0005 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 W UP 3.00000 0.49974 0.00000 2.47913 0.02112 - 1 W DOWN 3.00000 0.49974 0.00000 2.47913 0.02112 - 2 W UP 3.00000 0.49974 0.00000 2.47913 0.02112 - 2 W DOWN 3.00000 0.49974 0.00000 2.47913 0.02112 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 16.66% 0.00% 82.64% 0.70% - UP 16.66% 0.00% 82.64% 0.70% - TOTAL 16.66% 0.00% 82.64% 0.70% - - ************************************************************* - ** ** - ** PSPW Atomic Point Charge (APC) Analysis ** - ** ** - ** Point charge analysis based on paper by P.E. Blochl ** - ** (J. Chem. Phys. vol 103, page 7422, 1995) ** - ** ** - ************************************************************* - - pspw_APC data structure - ----------------------- - nga, ngs: 3 6 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - charge analysis on each atom - ---------------------------- - - no atom Qelc Qion Qtotal - -- ---- ------- ------- ------- - 1 W -5.594 6.000 0.406 - 2 W -6.250 6.000 -0.250 - Total Q -11.844 12.000 0.156 - - - gaussian coefficients of model density - -------------------------------------- - - no atom g=0.000 g=0.600 g=0.900 g=1.350 - -- ---- ------- ------- ------- ------- - 1 W 6.000 -6.219 15.062 -14.438 - 2 W 6.000 -8.281 20.125 -18.094 - - -=== Electric Field at Atoms === - - 1 W Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 W Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 -0.00000 ) - - output psi filename:./w.movecs - - -== Timing == - -cputime in seconds - prologue : 0.746791E-01 - main loop : 0.359966E+00 - epilogue : 0.187162E-01 - total : 0.453362E+00 - cputime/step: 0.133321E-01 ( 27 evalulations, 6 linesearches) - - -Time spent doing total step percent - total time : 0.453809E+00 0.168078E-01 100.0 % - i/o time : 0.371068E-02 0.137433E-03 0.8 % - FFTs : 0.870071E-02 0.322248E-03 1.9 % - dot products : 0.347239E-02 0.128607E-03 0.8 % - geodesic : 0.430554E-02 0.159464E-03 0.9 % - ffm_dgemm : 0.322600E-03 0.119481E-04 0.1 % - fmf_dgemm : 0.226656E-02 0.839466E-04 0.5 % - mmm_dgemm : 0.241260E-04 0.893554E-06 0.0 % - m_diagonalize : 0.143440E-03 0.531259E-05 0.0 % - exchange correlation : 0.226012E-01 0.837082E-03 5.0 % - local pseudopotentials : 0.247782E-03 0.917711E-05 0.1 % - non-local pseudopotentials : 0.596243E-02 0.220831E-03 1.3 % - hartree potentials : 0.303066E-03 0.112247E-04 0.1 % - ion-ion interaction : 0.742231E-01 0.274901E-02 16.4 % - structure factors : 0.100176E-01 0.371024E-03 2.2 % - phase factors : 0.123850E-04 0.458704E-06 0.0 % - masking and packing : 0.747819E-02 0.276970E-03 1.6 % - queue fft : 0.227258E-01 0.841697E-03 5.0 % - queue fft (serial) : 0.159551E-01 0.590931E-03 3.5 % - queue fft (message passing): 0.615529E-02 0.227974E-03 1.4 % - non-local psp FFM : 0.252122E-02 0.933787E-04 0.6 % - non-local psp FMF : 0.112022E-02 0.414896E-04 0.2 % - non-local psp FFM A : 0.456889E-03 0.169218E-04 0.1 % - non-local psp FFM B : 0.186526E-02 0.690838E-04 0.4 % - - >>> JOB COMPLETED AT Mon Sep 23 14:29:22 2019 <<< - - Task times cpu: 5.6s wall: 3.8s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 8 8 86 10 0 0 0 0 -number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 1.81e+05 8.19e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 65536 bytes - -MA_summarize_allocated_blocks: starting scan ... -heap block 'sw1t', handle 348, address 0x55eea965d008: - type of elements: double precision - number of elements: 16 - address of client space: 0x55eea965d080 - index for client space: 10242743 - total number of bytes: 256 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 1 0 - maximum number of blocks 304 17 - current total bytes 256 0 - maximum total bytes 5596824 351896 - maximum total K-bytes 5597 352 - maximum total M-bytes 6 1 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - - Total times cpu: 5.6s wall: 3.8s diff --git a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/w.nw b/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/w.nw deleted file mode 100644 index 5f78801174..0000000000 --- a/examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/w.nw +++ /dev/null @@ -1,28 +0,0 @@ -echo - -#**** Enter the geometry using fractional coordinates **** -geometry units angstrom noautosym - system crystal - lat_a 3.16d0 - lat_b 3.16d0 - lat_c 3.16d0 - end -W 0.0 0.0 0.0 -W 0.5 0.5 0.5 -end - -#***** setup the nwpw gamma point code **** -nwpw - simulation_cell - ngrid 16 16 16 - end - ewald_ncut 8 - mulliken - lcao #old default -end - -nwpw - tolerances 1.0d-9 1.0d-9 -end - -task pspw stress diff --git a/examples/COUPLE/lammps_nwchem/nwchem_wrap.py b/examples/COUPLE/lammps_nwchem/nwchem_wrap.py index 7bbed54e7d..6fddc35da8 100644 --- a/examples/COUPLE/lammps_nwchem/nwchem_wrap.py +++ b/examples/COUPLE/lammps_nwchem/nwchem_wrap.py @@ -117,7 +117,7 @@ def nwchem_input_write_ao(input,coords): if (not re.match("#",line)) and re.search("geometry",line): geometry_block = True - line = "geometry units angstrom noautosym\n" + line = "geometry units angstrom noautosym nocenter\n" print(line,file=new_input,end='') @@ -154,7 +154,7 @@ def nwchem_read_ao(natoms, log): hartree2eV = 27.21138602 bohr2angstrom = 0.52917721092 eout = eout * hartree2eV - fout = [i * hartree2eV/bohr2angstrom for i in fout] + fout = [i * -hartree2eV/bohr2angstrom for i in fout] return eout,fout