GPUMD-v5.8.1

GPUMD-v5.8.1

The gpumd executable

• Fixed a test #1714 (Paul Erhart)
• Improved the deposit keyword #1717 (Benrui Tang)
• Updated the displayed version to 5.8 (intentionally not 5.8.1) #1716 (Zheyong Fan)

GPUMD-v5.8

GPUMD-v5.8

The gpumd executable:

• Improved ensemble npt_scr, removing possible random box rotation for triclinic case #1680 (Zheyong Fan)
• Added ensemble pimd_scr for PIMD + NPT #1677 (Zheyong Fan)
• Fixed bugs in DPA4 interface #1679 #1681 (Mingyu Guo)
• Generalized deform and decoupled it from NPT ensembles #1682 (Zheyong Fan)

The nep executable:

• Fixed column separators in loss.out and console loss table #1704 (Lucas Svensson)
• Fixed fine_tune that was broken in GPUMD-v5.7 #1705 (Zheyong Fan)
• Sped up NEP training by ~1.5x-2x #1711 (Zheyong Fan)

The gnep executable:

• Added single-node multi-GPU training for GNEP #1712 (Hongfu Huang)

GPUMD-v5.7

GPUMD-v5.7

The gpumd executable:

• New features:
  • Added constant-power NEMD ensemble heat_nhc_power #1632 (Ke Xu)
  • Added Eco PIMD #1659 (Zezhu Zeng)
  • Added dynamic source/sink in ensemble heat_lan #1666 (Zheyong Fan)
• Fixes/improvements:
  • Reworked the dump_xyz syntax and remove four outdated dump keywords #1646 (Paul Erhart)
  • Extended dump_netcdf features #1631 (Tiang Liang) #1640 (Paul Erhart) #1645 (Ting Liang) #1648 (Paul Erhart) #1661 (Paul Erhart)
  • Improved the DPA4/SeZM model interface #1601 (Mingyu Guo)
  • Improved the add_spring keyword feature #1652 (Hekai Bu)
  • Fixed integration and pressure modification bugs in PLUMED interface #1662 (Zheyong Fan)
  • Fixed uninitialized target pressure bugs in TI #1664 (Zheyong Fan)
  • Fixed unwrapped position calculation bug #1663 (Zheyong Fan)

The nep executable

• Fixes/improvements:
  • Checks for parameters consistency between nep.in and nep.txt/nep.restart #1641 (Paul Erhart)

GPUMD-v5.6

GPUMD-v5.6

The gpumd executable:

• New features:
  • Added the deposit keyword to perform atom deposition. #1603
  • Added a method to do NEMD simulations with more than 2 thermostats (private use; no doc). #1617
• Fixes/improvements:
  • Improved the NNAP potential interface. #1553 #1566 #1576 #1613
  • Improved the DP potential interface. #1550 #1551
  • Fixed the reported electron stopping power loss. #1549
  • Added header information to output files for easier parsing. #1552 #1579 #1581 #1623
  • Fixed a bug and effectively increased the maximum simulation sizes in both single and multiple GPUs. #1577
  • Fixed a bug in the calculation of per-atom virial in qNEP with PPPM. #1567

The nep executable

• Fixes/improvements:
  • Allow to set the interval to output loss.out. #1608
  • Allow to use the descriptor normalization parameters in the existing nep.txt. #1605

Documentation

• Fixed errors in MTTK ensemble's documentation. #1589
• Improved documentation for the two-temperature method (TTM). #1558

Tests

• Added a test suite based on pytest and calorine. #1586

GPUMD-v5.5

GPUMD-v5.5

• Updates for the gpumd executable:
  • Improved the NNAP potential interface #1544
  • Extended the DP potential interface, additionally supporting DPA1-DPA4 #1539 #1540 #1535

GPUMD-v5.4

GPUMD-v5.4

• Updates for the nep executable:
  • Make non-full-batch training faster #1511
  • Remove the q_1122 5-body descriptor introduced in GPUMD-v5.3. #1519
  • Add more 4-body descriptors (q_123, q_233, q_134) #1517 #1527

GPUMD-v5.3

GPUMD-v5.3

• Updates for the nep executable:

  • Extended the 4-body and 5-body descriptors #1493
  • Deprecated NEP3. #1499

• Updates for the gpumd executable:

  • Fixed a bug for compute_phonon related to the reciprocal lattice vector. This bug exists in GPUMD-5.1 and GPUMD-5.2. Users should avoid using compute_phonon with these two versions. #1501
  • Fixed a bug in TTM that prevented thermo.out from generating output correctly. #1482
  • Improved the efficinecy of the eam/alloy potential. #1490
  • Created a compute_ic command to calculate ionic conductivity. #1488
  • Added an option to use the partial charge (instead of the Born effective charge) to calculate electric field force in qNEP. #1486

GPUMD-v5.2

GPUMD-v5.2

• Updates for the nep executable:

  • Fixed a bug for qNEP training with Born effective charge (BEC) reference data when batchsize is not full. #1469

• Updates for the gpumd executable:

  • Added the two-temperature model (TTM) method via the ensemble ttm and ensemble heat_ttm keywords. #1458
  • Fixed a bug for qNEP that affects energy conservation in the NVE ensemble. #1464
  • Improved consistency between eam_alloy in GPUMD and eam/alloy in LAMMPS. #1463
  • Fixed a bug for compute_cohesive. #1446

GPUMD-v5.1

GPUMD-v5.1

• Updates for the gpumd executable:
  • Added the compute_chunk keyword in run.in to calculate chunk-avareged properties. #1400
  • Extended the fix and move keywords in run.in to allow for specifying the grouping mathod. #1409
  • Added the nvt_qtb and npt_qtb ensemble options based on the quantum thermal bath method. #1415
  • Added an NNAP interface and improve the computational speed for the DP interface. #1436

GPUMD-v5.0

GPUMD-v5.0

• New gpumd-mdi executable:

  • Introduced an independent MDI (MolSSI Driver Interface) integration for GPUMD, which can be used to perform QM/MM simulations. #1379

• Updates for the gpumd executable:

  • Improved the minimize fire keyword to give more robust results for small cells. #1394
  • Improved the output header for the rdf.out file generated by using the compute_rdf keyword. #1388
  • Improved the compute_phonon keyword, making the inputs much simpler. #1389
  • Improved the input parameter check for the compute_msd keyword. #1376
  • Fixed a bug for qNEP with Ewald summation in NPT simulation. #1382
  • Extended the add_spring keyword. #1378
  • Extended the compute_cohesive and the compute_elastic keywords, making the latter applicable to general systetms. #1386