From 2c9dfa3ea73c2020d8ceb3138f62e202372a2a4b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 1 Mar 2024 18:53:32 -0500 Subject: [PATCH] update MS-MEAM examples --- examples/meam/msmeam/HGa.meam | 30 ----- examples/meam/msmeam/HGa.msmeam | 1 + examples/meam/msmeam/data.msmeam.bu | 25 ---- examples/meam/msmeam/in.msmeam | 8 +- examples/meam/msmeam/library.msmeam | 14 -- .../meam/msmeam/log.1Mar2024.msmeam.g++.1 | 126 ++++++++++++++++++ .../meam/msmeam/log.1Mar2024.msmeam.g++.4 | 126 ++++++++++++++++++ examples/meam/msmeam/log.msmeam.bu | 107 --------------- examples/meam/msmeam/msmeam.dump.bu | 24 ---- examples/meam/msmeam/potential.mod | 2 +- potentials/HGa.msmeam | 34 ++--- 11 files changed, 274 insertions(+), 223 deletions(-) delete mode 100644 examples/meam/msmeam/HGa.meam create mode 120000 examples/meam/msmeam/HGa.msmeam delete mode 100644 examples/meam/msmeam/data.msmeam.bu delete mode 100644 examples/meam/msmeam/library.msmeam create mode 100644 examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 create mode 100644 examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 delete mode 100644 examples/meam/msmeam/log.msmeam.bu delete mode 100644 examples/meam/msmeam/msmeam.dump.bu diff --git a/examples/meam/msmeam/HGa.meam b/examples/meam/msmeam/HGa.meam deleted file mode 100644 index 9f01501c16..0000000000 --- a/examples/meam/msmeam/HGa.meam +++ /dev/null @@ -1,30 +0,0 @@ -bkgd_dyn = 1 -emb_lin_neg = 1 -augt1=0 -ialloy=1 -rc = 5.9 -#H -attrac(1,1)=0.460 -repuls(1,1)=0.460 -Cmin(1,1,1)=1.3 # PuMS -Cmax(1,1,1)= 2.80 -nn2(1,1)=1 -#Ga -rho0(2) = 0.6 -attrac(2,2)=0.097 -repuls(2,2)=0.097 -nn2(2,2)=1 -#HGa -attrac(1,2)=0.300 -repuls(1,2)=0.300 -lattce(1,2)=l12 -re(1,2)=3.19 -delta(1,2)=-0.48 -alpha(1,2)=6.6 -Cmin(1,1,2)=2.0 -Cmin(2,1,2)= 2.0 -Cmin(1,2,1)=2.0 -Cmin(2,2,1) = 1.4 -Cmin(1,2,2) = 1.4 -Cmin(1,1,2) = 1.4 -nn2(1,2)=1 diff --git a/examples/meam/msmeam/HGa.msmeam b/examples/meam/msmeam/HGa.msmeam new file mode 120000 index 0000000000..5629006d1d --- /dev/null +++ b/examples/meam/msmeam/HGa.msmeam @@ -0,0 +1 @@ +../../../potentials/HGa.msmeam \ No newline at end of file diff --git a/examples/meam/msmeam/data.msmeam.bu b/examples/meam/msmeam/data.msmeam.bu deleted file mode 100644 index 576a3c50de..0000000000 --- a/examples/meam/msmeam/data.msmeam.bu +++ /dev/null @@ -1,25 +0,0 @@ -LAMMPS data file via write_data, version 16 Feb 2016, timestep = 1 - -3 atoms -2 atom types - --4.0000000000000000e+00 4.0000000000000000e+00 xlo xhi --4.0000000000000000e+00 4.0000000000000000e+00 ylo yhi --4.0000000000000000e+00 4.0000000000000000e+00 zlo zhi - -Masses - -1 1.0079 -2 69.723 - -Atoms # atomic - -1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 -2 2 2.2000000000000002e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 -3 2 2.9999999999999999e-01 2.2999999999999998e+00 0.0000000000000000e+00 0 0 0 - -Velocities - -1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 diff --git a/examples/meam/msmeam/in.msmeam b/examples/meam/msmeam/in.msmeam index 82ffb89a13..e8d13f8682 100644 --- a/examples/meam/msmeam/in.msmeam +++ b/examples/meam/msmeam/in.msmeam @@ -1,5 +1,3 @@ -echo both -log log.msmeam # Test of MEAM potential for HGa # ------------------------ INITIALIZATION ---------------------------- @@ -21,11 +19,11 @@ create_atoms 1 single 0 0 0 units box create_atoms 2 single 2.2 0 0 units box create_atoms 2 single 0.3 2.3 0 units box # ---------- Define Settings --------------------- -variable teng equal "c_eatoms" +variable teng equal "c_eatoms" compute pot_energy all pe/atom compute stress all stress/atom NULL dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -run 1 -write_data data.msmeam +run 1 +#write_data data.msmeam print "All done!" diff --git a/examples/meam/msmeam/library.msmeam b/examples/meam/msmeam/library.msmeam deleted file mode 100644 index 9937eaee08..0000000000 --- a/examples/meam/msmeam/library.msmeam +++ /dev/null @@ -1,14 +0,0 @@ -# DATE: 2018-09-22 UNITS: metal CONTRIBUTOR: Steve Valone, smv@lanl.gov CITATION: Baskes, PRB 1992; smv, sr, mib, JNM 2010 -# ms-meam data format May 2010 -# elt lat z ielement atwt -# alpha b0 b1 b2 b3 b1m b2m b3m alat esub asub -# - t0 t1 t2 t3 t1m t2m t3m rozero ibar -# NOTE: leading character cannot be a space - -'H' 'dim' 1.0 1 1.0079 -2.960 2.960 3.0 1.0 1.0 1.0 3.0 1.0 0.741 2.235 2.50 -1.0 0.44721 0.0 0.00 0.0 0.31623 0 6.70 0 - -'Ga4' 'fcc' 12.0 31 69.723 -4.42 4.80 3.10 6.00 0.00 0.0 0.0 0.5 4.247 2.897 0.97 -1.0 1.649 1.435 0.00 0.0 0.0 2.0 0.70 0 diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 b/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 new file mode 100644 index 0000000000..70fbbdd89c --- /dev/null +++ b/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 @@ -0,0 +1,126 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Test of MEAM potential for HGa + +# ------------------------ INITIALIZATION ---------------------------- +units metal +dimension 3 +boundary p p p +atom_style atomic +variable latparam equal 4.646 +variable ncell equal 3 + +# ----------------------- ATOM DEFINITION ---------------------------- +region box block -4 4 -4 4 -4 4 +create_box 2 box +Created orthogonal box = (-4 -4 -4) to (4 4 4) + 1 by 1 by 1 MPI processor grid + +# + +include potential.mod +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +variable Pu string H +print "potential chosen ${Pu}" +potential chosen H +# Choose potential +pair_style meam/ms +print "we just executed" +we just executed + +pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4 +pair_coeff * * library.msmeam H Ga4 HGa.msmeam ${Pu} Ga4 +pair_coeff * * library.msmeam H Ga4 HGa.msmeam H Ga4 +Reading MEAM library file library.msmeam with DATE: 2018-09-22 +# Setup neighbor style +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Setup minimization style +variable dmax equal 1.0e-2 +min_style cg +min_modify dmax ${dmax} line quadratic +min_modify dmax 0.01 line quadratic +compute eng all pe/atom +compute eatoms all reduce sum c_eng + +# Setup output +thermo 100 +thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms +thermo_modify norm yes +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +create_atoms 2 single 2.2 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +create_atoms 2 single 0.3 2.3 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +# ---------- Define Settings --------------------- +variable teng equal "c_eatoms" +compute pot_energy all pe/atom +compute stress all stress/atom NULL +# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +run 1 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9 + ghost atom cutoff = 6.9 + binsize = 3.45, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/ms, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/ms, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.587 | 8.587 | 8.587 Mbytes + Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms + 0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 + 1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 +Loop time of 4.4446e-05 on 1 procs for 1 steps with 3 atoms + +Performance: 1943.932 ns/day, 0.012 hours/ns, 22499.213 timesteps/s, 67.498 katom-step/s +31.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.9908e-05 | 2.9908e-05 | 2.9908e-05 | 0.0 | 67.29 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.033e-06 | 1.033e-06 | 1.033e-06 | 0.0 | 2.32 +Output | 9.347e-06 | 9.347e-06 | 9.347e-06 | 0.0 | 21.03 +Modify | 2.02e-07 | 2.02e-07 | 2.02e-07 | 0.0 | 0.45 +Other | | 3.956e-06 | | | 8.90 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14 +Ave neighs/atom = 4.6666667 +Neighbor list builds = 0 +Dangerous builds = 0 +#write_data data.msmeam + +print "All done!" +All done! +Total wall time: 0:00:00 diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 b/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 new file mode 100644 index 0000000000..6951a64945 --- /dev/null +++ b/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 @@ -0,0 +1,126 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Test of MEAM potential for HGa + +# ------------------------ INITIALIZATION ---------------------------- +units metal +dimension 3 +boundary p p p +atom_style atomic +variable latparam equal 4.646 +variable ncell equal 3 + +# ----------------------- ATOM DEFINITION ---------------------------- +region box block -4 4 -4 4 -4 4 +create_box 2 box +Created orthogonal box = (-4 -4 -4) to (4 4 4) + 1 by 2 by 2 MPI processor grid + +# + +include potential.mod +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +variable Pu string H +print "potential chosen ${Pu}" +potential chosen H +# Choose potential +pair_style meam/ms +print "we just executed" +we just executed + +pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4 +pair_coeff * * library.msmeam H Ga4 HGa.msmeam ${Pu} Ga4 +pair_coeff * * library.msmeam H Ga4 HGa.msmeam H Ga4 +Reading MEAM library file library.msmeam with DATE: 2018-09-22 +# Setup neighbor style +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Setup minimization style +variable dmax equal 1.0e-2 +min_style cg +min_modify dmax ${dmax} line quadratic +min_modify dmax 0.01 line quadratic +compute eng all pe/atom +compute eatoms all reduce sum c_eng + +# Setup output +thermo 100 +thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms +thermo_modify norm yes +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +create_atoms 2 single 2.2 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +create_atoms 2 single 0.3 2.3 0 units box +Created 1 atoms + using box units in orthogonal box = (-4 -4 -4) to (4 4 4) + create_atoms CPU = 0.000 seconds +# ---------- Define Settings --------------------- +variable teng equal "c_eatoms" +compute pot_energy all pe/atom +compute stress all stress/atom NULL +# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +run 1 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9 + ghost atom cutoff = 6.9 + binsize = 3.45, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/ms, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/ms, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.965 | 8.123 | 8.594 Mbytes + Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms + 0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 + 1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079 +Loop time of 8.70645e-05 on 4 procs for 1 steps with 3 atoms + +Performance: 992.368 ns/day, 0.024 hours/ns, 11485.738 timesteps/s, 34.457 katom-step/s +29.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.3957e-05 | 4.67e-05 | 5.1056e-05 | 0.0 | 53.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.105e-05 | 1.3822e-05 | 1.7033e-05 | 0.0 | 15.88 +Output | 1.5765e-05 | 1.9045e-05 | 2.5216e-05 | 0.0 | 21.87 +Modify | 2.58e-07 | 3.465e-07 | 3.81e-07 | 0.0 | 0.40 +Other | | 7.151e-06 | | | 8.21 + +Nlocal: 0.75 ave 3 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 38.25 ave 42 max 36 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 1.75 ave 7 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 3.5 ave 14 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 14 +Ave neighs/atom = 4.6666667 +Neighbor list builds = 0 +Dangerous builds = 0 +#write_data data.msmeam + +print "All done!" +All done! +Total wall time: 0:00:00 diff --git a/examples/meam/msmeam/log.msmeam.bu b/examples/meam/msmeam/log.msmeam.bu deleted file mode 100644 index 8eac453c1e..0000000000 --- a/examples/meam/msmeam/log.msmeam.bu +++ /dev/null @@ -1,107 +0,0 @@ -# Test of MEAM potential for HGa - -# ------------------------ INITIALIZATION ---------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic -variable latparam equal 4.646 -variable ncell equal 3 - -# ----------------------- ATOM DEFINITION ---------------------------- -region box block -4 4 -4 4 -4 4 -create_box 2 box -Created orthogonal box = (-4 -4 -4) to (4 4 4) - 1 by 1 by 1 MPI processor grid - -# - -include potential.mod -# NOTE: This script can be modified for different pair styles -# See in.elastic for more info. - -variable Pu string H -print "potential chosen ${Pu}" -potential chosen H -# Choose potential -pair_style MSmeam -print "we just executed" -we just executed - -pair_coeff * * library.MSmeam ${Pu} Ga4 HGaMS.meam ${Pu} Ga4 -pair_coeff * * library.MSmeam H Ga4 HGaMS.meam ${Pu} Ga4 -pair_coeff * * library.MSmeam H Ga4 HGaMS.meam H Ga4 -Reading potential file library.MSmeam with DATE: 2018-09-22 -# Setup neighbor style -neighbor 1.0 nsq -neigh_modify once no every 1 delay 0 check yes - -# Setup minimization style -variable dmax equal 1.0e-2 -min_style cg -min_modify dmax ${dmax} line quadratic -min_modify dmax 0.01 line quadratic -compute eng all pe/atom -compute eatoms all reduce sum c_eng - -# Setup output -thermo 100 -thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms -thermo_modify norm yes -create_atoms 1 single 0 0 0 units box -Created 1 atoms -create_atoms 2 single 2.2 0 0 units box -Created 1 atoms -create_atoms 2 single 0.3 2.3 0 units box -Created 1 atoms -# ---------- Define Settings --------------------- -variable teng equal "c_eatoms" -compute pot_energy all pe/atom -compute stress all stress/atom NULL -dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.9 - ghost atom cutoff = 6.9 -Memory usage per processor = 12.9295 Mbytes -Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume eatoms - 0 0 15.433079 491354.68 838670.91 635393.13 0 80195.793 0 0 8 8 8 512 15.433079 - 1 0 15.433079 491354.68 838670.91 635393.13 0 80195.793 0 0 8 8 8 512 15.433079 -Loop time of 0.000172138 on 1 procs for 1 steps with 3 atoms - -Performance: 501.922 ns/day, 0.048 hours/ns, 5809.285 timesteps/s -81.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 38.92 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 1.11 -Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 56.37 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 6.199e-06 | | | 3.60 - -Nlocal: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 78 ave 78 max 78 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7 ave 7 max 7 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14 ave 14 max 14 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14 -Ave neighs/atom = 4.66667 -Neighbor list builds = 0 -Dangerous builds = 0 -write_data data.msmeam - -print "All done!" -All done! -Total wall time: 0:00:00 - diff --git a/examples/meam/msmeam/msmeam.dump.bu b/examples/meam/msmeam/msmeam.dump.bu deleted file mode 100644 index 039f630073..0000000000 --- a/examples/meam/msmeam/msmeam.dump.bu +++ /dev/null @@ -1,24 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -3 -ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 -ITEM: TIMESTEP -1 -ITEM: NUMBER OF ATOMS -3 -ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 diff --git a/examples/meam/msmeam/potential.mod b/examples/meam/msmeam/potential.mod index 760cc93503..117736743b 100644 --- a/examples/meam/msmeam/potential.mod +++ b/examples/meam/msmeam/potential.mod @@ -7,7 +7,7 @@ print "potential chosen ${Pu}" pair_style meam/ms print "we just executed" -pair_coeff * * library.msmeam ${Pu} Ga4 HGa.meam ${Pu} Ga4 +pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4 # Setup neighbor style neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes diff --git a/potentials/HGa.msmeam b/potentials/HGa.msmeam index 9f01501c16..1f84d0f8a5 100644 --- a/potentials/HGa.msmeam +++ b/potentials/HGa.msmeam @@ -1,29 +1,29 @@ bkgd_dyn = 1 emb_lin_neg = 1 -augt1=0 -ialloy=1 -rc = 5.9 +augt1=0 +ialloy=1 +rc = 5.9 #H -attrac(1,1)=0.460 -repuls(1,1)=0.460 +attrac(1,1)=0.460 +repuls(1,1)=0.460 Cmin(1,1,1)=1.3 # PuMS -Cmax(1,1,1)= 2.80 +Cmax(1,1,1)= 2.80 nn2(1,1)=1 #Ga rho0(2) = 0.6 -attrac(2,2)=0.097 -repuls(2,2)=0.097 +attrac(2,2)=0.097 +repuls(2,2)=0.097 nn2(2,2)=1 #HGa -attrac(1,2)=0.300 -repuls(1,2)=0.300 -lattce(1,2)=l12 -re(1,2)=3.19 -delta(1,2)=-0.48 -alpha(1,2)=6.6 -Cmin(1,1,2)=2.0 -Cmin(2,1,2)= 2.0 -Cmin(1,2,1)=2.0 +attrac(1,2)=0.300 +repuls(1,2)=0.300 +lattce(1,2)=l12 +re(1,2)=3.19 +delta(1,2)=-0.48 +alpha(1,2)=6.6 +Cmin(1,1,2)=2.0 +Cmin(2,1,2)= 2.0 +Cmin(1,2,1)=2.0 Cmin(2,2,1) = 1.4 Cmin(1,2,2) = 1.4 Cmin(1,1,2) = 1.4