From c1d745b79e5a49ffffa46c7a23cbe0f52fae800d Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 21 Jul 2026 00:23:32 -0700 Subject: [PATCH 1/3] Update MBX to v1.4.0 --- cmake/Modules/Packages/MBX.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index ba586484d1b..73cba53cf23 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -34,8 +34,8 @@ if(CONFIGURE_REQUEST_PIC) list(APPEND MBX_CONFIG_FLAGS ${CONFIGURE_REQUEST_PIC}) endif() -set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.12/mbx-1.3.12.tar.gz" CACHE STRING "URL for MBX tarball") -set(MBXLIB_SHA256 "0f3600d0841e1736abec3fe6a38c8ff673523fe4494169db2839ddaa9bb618bf" CACHE STRING "SHA256 checksum of MBX tarball") +set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.4.0/mbx-1.4.0.tar.gz" CACHE STRING "URL for MBX tarball") +set(MBXLIB_SHA256 "3463fc2bd6862f64a77d287e56a7c3c0d763d783dd568f056f13aa399a1a45b8" CACHE STRING "SHA256 checksum of MBX tarball") mark_as_advanced(MBXLIB_URL) mark_as_advanced(MBXLIB_SHA256) From e34aa63705c8702300e3f1855d86bbcf8147b2c7 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 21 Jul 2026 17:38:01 -0700 Subject: [PATCH 2/3] Update examples for MBX v1.4.0 --- ....256h2o.g++.1 => log.21Jul26.256h2o.g++.1} | 30 +++++++++---------- ....g++.1 => log.21Jul26.256h2o_dipole.g++.1} | 30 +++++++++---------- ...3Mar26.mof.g++.1 => log.21Jul26.mof.g++.1} | 28 ++++++++--------- ..._slab.g++.1 => log.21Jul26.na+_slab.g++.1} | 30 +++++++++---------- 4 files changed, 59 insertions(+), 59 deletions(-) rename examples/PACKAGES/mbx/256h2o/{log.23Mar26.256h2o.g++.1 => log.21Jul26.256h2o.g++.1} (97%) rename examples/PACKAGES/mbx/256h2o_dipole/{log.23Mar26.256h2o_dipole.g++.1 => log.21Jul26.256h2o_dipole.g++.1} (97%) rename examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/{log.23Mar26.mof.g++.1 => log.21Jul26.mof.g++.1} (98%) rename examples/PACKAGES/mbx/na+_slab/{log.23Mar26.na+_slab.g++.1 => log.21Jul26.na+_slab.g++.1} (97%) diff --git a/examples/PACKAGES/mbx/256h2o/log.23Mar26.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.21Jul26.256h2o.g++.1 similarity index 97% rename from examples/PACKAGES/mbx/256h2o/log.23Mar26.256h2o.g++.1 rename to examples/PACKAGES/mbx/256h2o/log.21Jul26.256h2o.g++.1 index fe5f7104851..060ff834e8f 100644 --- a/examples/PACKAGES/mbx/256h2o/log.23Mar26.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o/log.21Jul26.256h2o.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-274-gb4dcbc8748) +LAMMPS (4 Jul 2026 - Development - c1d745b79e) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -32,7 +32,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.031 seconds pair_style mbx 9.0 @@ -96,7 +96,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, - version = {1.3.12} + version = {1.4.0} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -114,7 +114,7 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.816 | 9.816 | 9.816 Mbytes Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2461.8369 -310.60204 -260.99809 630.07893 1 0.5 305.62775 -1731.7838 698.75101 -2430.5349 -1604.1604 1.0085626 19.655165 19.655165 19.655165 7593.2915 3142.813 -49.500427 364.05582 1152.4561 @@ -217,21 +217,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28196 384.3734 5027.9366 2037.864 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15579 46.29196 4538.2141 1366.1168 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9658 -60.918855 3636.6481 651.25445 -Loop time of 77.6656 on 1 procs for 100 steps with 768 atoms +Loop time of 45.7514 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 431.476 hours/ns, 1.288 timesteps/s, 988.854 atom-step/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.094 ns/day, 254.175 hours/ns, 2.186 timesteps/s, 1.679 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 77.483 | 77.483 | 77.483 | 0.0 | 99.77 -Bond | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 -Neigh | 0.012615 | 0.012615 | 0.012615 | 0.0 | 0.02 -Comm | 0.0062873 | 0.0062873 | 0.0062873 | 0.0 | 0.01 -Output | 0.0064041 | 0.0064041 | 0.0064041 | 0.0 | 0.01 -Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.20 -Other | | 0.001316 | | | 0.00 +Pair | 45.644 | 45.644 | 45.644 | 0.0 | 99.77 +Bond | 0.00015895 | 0.00015895 | 0.00015895 | 0.0 | 0.00 +Neigh | 0.0094953 | 0.0094953 | 0.0094953 | 0.0 | 0.02 +Comm | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.01 +Output | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 0.01 +Modify | 0.086685 | 0.086685 | 0.086685 | 0.0 | 0.19 +Other | | 0.001 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -248,4 +248,4 @@ Dangerous builds = 0 # write_data final.data # write_restart restart.new -Total wall time: 0:01:18 +Total wall time: 0:00:46 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.23Mar26.256h2o_dipole.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.21Jul26.256h2o_dipole.g++.1 similarity index 97% rename from examples/PACKAGES/mbx/256h2o_dipole/log.23Mar26.256h2o_dipole.g++.1 rename to examples/PACKAGES/mbx/256h2o_dipole/log.21Jul26.256h2o_dipole.g++.1 index 52de1b5110a..b0b10057011 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.23Mar26.256h2o_dipole.g++.1 +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.21Jul26.256h2o_dipole.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-273-ge995714d19-modified) +LAMMPS (4 Jul 2026 - Development - c1d745b79e) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -32,7 +32,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.034 seconds + read_data CPU = 0.049 seconds pair_style mbx 9.0 @@ -113,7 +113,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, - version = {1.3.12} + version = {1.4.0} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -131,7 +131,7 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.816 | 9.816 | 9.816 Mbytes Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2461.8369 -310.60204 -260.99809 630.07893 1 0.5 305.62775 -1731.7838 698.75101 -2430.5349 -1604.1604 1.0085626 19.655165 19.655165 19.655165 7593.2915 3142.813 -49.500427 364.05582 1152.4561 @@ -234,21 +234,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28196 384.3734 5027.9366 2037.864 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15579 46.29196 4538.2141 1366.1168 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9658 -60.918855 3636.6481 651.25445 -Loop time of 78.3853 on 1 procs for 100 steps with 768 atoms +Loop time of 45.7765 on 1 procs for 100 steps with 768 atoms -Performance: 0.055 ns/day, 435.474 hours/ns, 1.276 timesteps/s, 979.776 atom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.094 ns/day, 254.314 hours/ns, 2.185 timesteps/s, 1.678 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 78.18 | 78.18 | 78.18 | 0.0 | 99.74 -Bond | 0.00014684 | 0.00014684 | 0.00014684 | 0.0 | 0.00 -Neigh | 0.012459 | 0.012459 | 0.012459 | 0.0 | 0.02 -Comm | 0.0060721 | 0.0060721 | 0.0060721 | 0.0 | 0.01 -Output | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.05 -Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.19 -Other | | 0.001389 | | | 0.00 +Pair | 45.648 | 45.648 | 45.648 | 0.0 | 99.72 +Bond | 0.00015921 | 0.00015921 | 0.00015921 | 0.0 | 0.00 +Neigh | 0.009499 | 0.009499 | 0.009499 | 0.0 | 0.02 +Comm | 0.0035636 | 0.0035636 | 0.0035636 | 0.0 | 0.01 +Output | 0.027889 | 0.027889 | 0.027889 | 0.0 | 0.06 +Modify | 0.086798 | 0.086798 | 0.086798 | 0.0 | 0.19 +Other | | 0.0008758 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -265,4 +265,4 @@ Dangerous builds = 0 # write_data final.data # write_restart restart.new -Total wall time: 0:01:19 +Total wall time: 0:00:46 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.23Mar26.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.21Jul26.mof.g++.1 similarity index 98% rename from examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.23Mar26.mof.g++.1 rename to examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.21Jul26.mof.g++.1 index ce681304bc1..88661ad87bc 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.23Mar26.mof.g++.1 +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.21Jul26.mof.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-274-gb4dcbc8748) +LAMMPS (4 Jul 2026 - Development - c1d745b79e) using 1 OpenMP thread(s) per MPI task # Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme @@ -42,7 +42,7 @@ Finding 1-2 1-3 1-4 neighbors ... 25 = max # of 1-4 neighbors 24 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.081 seconds + read_data CPU = 0.091 seconds group mof type 1 2 3 4 5 6 7 8 9 10 11 888 atoms in group mof @@ -299,7 +299,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, - version = {1.3.12} + version = {1.4.0} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -334,7 +334,7 @@ Neighbor list info ... bin: none WARNING: Inconsistent image flags For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.57 | 22.57 | 22.57 Mbytes Step Time Temp E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot PotEng TotEng 0 0 298.15 -8176.5335 11692.335 3515.8017 333.85691 4108.0644 1369.7935 5.4245589 5817.1394 0 -23.891377 0.45689944 0 0 0 -2.3771962e-06 0 -7923.955 -1.1954777 9332.9411 10123.909 1 0.2 298.02821 -8176.4176 11692.427 3516.0089 333.6563 4108.171 1369.9997 5.4284001 5817.2554 0 -23.891377 0.47083048 0 0 0 -2.3321913e-06 0 -7923.993 -1.1939972 9333.2643 10123.91 @@ -437,21 +437,21 @@ Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.227711e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607943e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911163e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 -Loop time of 32.7372 on 1 procs for 100 steps with 891 atoms +Loop time of 18.0736 on 1 procs for 100 steps with 891 atoms -Performance: 0.053 ns/day, 454.683 hours/ns, 3.055 timesteps/s, 2.722 katom-step/s -98.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.096 ns/day, 251.022 hours/ns, 5.533 timesteps/s, 4.930 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 32.64 | 32.64 | 32.64 | 0.0 | 99.70 -Bond | 0.036319 | 0.036319 | 0.036319 | 0.0 | 0.11 +Pair | 18.002 | 18.002 | 18.002 | 0.0 | 99.60 +Bond | 0.031661 | 0.031661 | 0.031661 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0023362 | 0.0023362 | 0.0023362 | 0.0 | 0.01 -Output | 0.0076394 | 0.0076394 | 0.0076394 | 0.0 | 0.02 -Modify | 0.050201 | 0.050201 | 0.050201 | 0.0 | 0.15 -Other | | 0.001155 | | | 0.00 +Comm | 0.0021185 | 0.0021185 | 0.0021185 | 0.0 | 0.01 +Output | 0.00712 | 0.00712 | 0.00712 | 0.0 | 0.04 +Modify | 0.030078 | 0.030078 | 0.030078 | 0.0 | 0.17 +Other | | 0.0007133 | | | 0.00 Nlocal: 891 ave 891 max 891 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -468,4 +468,4 @@ Dangerous builds = 0 # write_data final.data nocoeff # write_restart restart.inter -Total wall time: 0:00:33 +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/mbx/na+_slab/log.23Mar26.na+_slab.g++.1 b/examples/PACKAGES/mbx/na+_slab/log.21Jul26.na+_slab.g++.1 similarity index 97% rename from examples/PACKAGES/mbx/na+_slab/log.23Mar26.na+_slab.g++.1 rename to examples/PACKAGES/mbx/na+_slab/log.21Jul26.na+_slab.g++.1 index 8c6b2bbae4c..6b270a37dd8 100644 --- a/examples/PACKAGES/mbx/na+_slab/log.23Mar26.na+_slab.g++.1 +++ b/examples/PACKAGES/mbx/na+_slab/log.21Jul26.na+_slab.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-274-gb4dcbc8748) +LAMMPS (4 Jul 2026 - Development - c1d745b79e) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -32,7 +32,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.057 seconds + read_data CPU = 0.063 seconds pair_style mbx 9.0 @@ -96,7 +96,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, - version = {1.3.12} + version = {1.4.0} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -114,7 +114,7 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.784 | 8.784 | 8.784 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press 0 0 298 -3243.6847 1361.7354 -4605.4201 -3659.9061 0.38301942 20 20 100 40000 -636.37649 -547.97788 -956.11844 -713.49094 1 0.5 295.83833 -3243.6773 1351.8575 -4595.5348 -3647.0291 0.38301942 20 20 100 40000 -636.17688 -651.22248 -786.89029 -691.42988 @@ -217,21 +217,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.784 | 8.784 | 8.784 Mbytes 98 49 301.32967 -3269.9895 1376.9506 -4646.9401 -3899.5651 0.38301942 20 20 100 40000 -1485.9786 -248.10397 -1503.5924 -1079.225 99 49.5 301.08075 -3270.6746 1375.8131 -4646.4878 -3878.8165 0.38301942 20 20 100 40000 -1534.157 -263.76305 -1329.5294 -1042.4831 100 50 298.97024 -3271.0136 1366.169 -4637.1826 -3805.2011 0.38301942 20 20 100 40000 -1456.1214 -241.9852 -1049.0228 -915.70982 -Loop time of 305.598 on 1 procs for 100 steps with 1534 atoms +Loop time of 182.424 on 1 procs for 100 steps with 1534 atoms -Performance: 0.014 ns/day, 1697.768 hours/ns, 0.327 timesteps/s, 501.966 atom-step/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.024 ns/day, 1013.464 hours/ns, 0.548 timesteps/s, 840.900 atom-step/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 305.45 | 305.45 | 305.45 | 0.0 | 99.95 -Bond | 0.00015109 | 0.00015109 | 0.00015109 | 0.0 | 0.00 -Neigh | 0.018338 | 0.018338 | 0.018338 | 0.0 | 0.01 -Comm | 0.0042832 | 0.0042832 | 0.0042832 | 0.0 | 0.00 -Output | 0.0075068 | 0.0075068 | 0.0075068 | 0.0 | 0.00 -Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.04 -Other | | 0.001342 | | | 0.00 +Pair | 182.32 | 182.32 | 182.32 | 0.0 | 99.94 +Bond | 0.00015233 | 0.00015233 | 0.00015233 | 0.0 | 0.00 +Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 0.01 +Comm | 0.0027668 | 0.0027668 | 0.0027668 | 0.0 | 0.00 +Output | 0.0070976 | 0.0070976 | 0.0070976 | 0.0 | 0.00 +Modify | 0.080628 | 0.080628 | 0.080628 | 0.0 | 0.04 +Other | | 0.0009226 | | | 0.00 Nlocal: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -248,4 +248,4 @@ Dangerous builds = 0 # write_data final.data # write_restart restart.new -Total wall time: 0:05:08 +Total wall time: 0:03:04 From 7ae70653430f082faee3b6d95602c6b4a9d961bd Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 29 Jul 2026 20:04:17 -0700 Subject: [PATCH 3/3] Update MBX tar to v1.4.0 --- cmake/Modules/Packages/MBX.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 73cba53cf23..7fad4334609 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -35,7 +35,7 @@ if(CONFIGURE_REQUEST_PIC) endif() set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.4.0/mbx-1.4.0.tar.gz" CACHE STRING "URL for MBX tarball") -set(MBXLIB_SHA256 "3463fc2bd6862f64a77d287e56a7c3c0d763d783dd568f056f13aa399a1a45b8" CACHE STRING "SHA256 checksum of MBX tarball") +set(MBXLIB_SHA256 "219de5af7cd81bdf8c3394c3aeee923cf4de7dd322769441a35c7cf4950bf912" CACHE STRING "SHA256 checksum of MBX tarball") mark_as_advanced(MBXLIB_URL) mark_as_advanced(MBXLIB_SHA256)