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

GPUMD-v4.9.1

GPUMD-v4.9.1

• The nep executable:
  • Output target stress as -1e6 as stated in the documentation. Previously they were large negative values but not exactly this one. #1364
• The gpumd executable:
  • Fix a bug introduced GPUMD-v4.9, which is relevant when a periodic box thickness is between $2.5 r_c$ and $2.5 (r_c+1)$ for NEP and qNEP models, running in a single GPU, where $r_c$ is the radial cutoff radius, and the number $1$ refers to the skin distance of 1 Angstrom. In this case, some neighbor atoms were counted twice. #1370
  • Fix a bug for the ensemble ti_rs keyword when the product of tswitch and tequil exceeds INT_MAX ($2^{31} -1$). #1366

GPUMD-v4.9

GPUMD-v4.9

• The nep executable:
  • Increased the allowed maximum value of global ZBL cutoff to 3 Angstrom. #1329
• The gpumd executable:
  • Usage of compute_rdf is simplified. There is no need to specify the atom pairs any more and the code will calculate the partial RDFs for all atom pairs. Also, the calculation is sped up and the memory usage is reduced. #1336
  • Most of the potentials are sped up via improved neighbor list constuction. #1354

GPUMD-v4.8

GPUMD-v4.8

• Updates for the nep executable:

  • Changed to also fine-tune the descriptor parameters for the fine_tune keyword, which has been tested to lead to higher accuracy than fine-tuning the neural network parameters only. #1295
  • For qNEP models, added lambda_q and lambda_z to set the loss weights for the total charge (presently zero) and Born effective charge (BEC). #1293

• New gnep executable:

  • This has been in existence for quite a few months, but only became mature recently. It provides an alternative way to train certain versions of NEP potential models.

• Updates for the gpumd executable:

  • The fix keyword is in effective for the minimize sd keyword, which can be used to fix atoms during minimization. #1319

GPUMD-v4.7

GPUMD-v4.7

• Updates for the nep executable:

  • Changed to use a new typewise cutoff scheme, in which one can specify a set of radial and angular cutoffs for each species. #1263
  • Changed to use a new ZBL typewise cutoff scheme, in which the inner cutoff is set to 0 instead of half of the outer cutoff, and the default factor is changed from 0.65 to a better value of 0.7. #1265 #1274
    We suggest the following usage for adding the ZBL potential:

      zbl 2.5
      use_typewise_cutoff_zbl 0.7
    

  • Updated a tool to enable the extraction of Born effective charge (BEC) from VASP output. #1272

• Updates for the gpumd executable:

  • Removed the -DUSE_TABLE compliling flag, as this feature does not lead to significant gain of computational performance and has some restrictions. #1258
  • Added the add_spring keyword to support friction simulation. #1273
  • Added the kspace keyword to switch between PPPM and Ewald for qNEP in MD simulation. #1256 #1193

GPUMD-v4.6

New features

• The new features released here actually have been developed during the past several months. They only become mature now. The features are about the new qNEP method, where q stands for charge. In this method, partial charges are assigned to the atoms and the electrostatic (ES) energy for the systems is calculated. The ES energy is combined with the original NEP energy to fit to the target energy. In this way, the partial charges on the atoms can be self-consistently determined. The relevant new and updated keywords are as follows:
  • New keyword charge_mode for the nep executable
  • Updated descriptions for the train.xyz/test.xyz files
  • New keyword compute_dpdt for the gpumd executable
  • Updated dump_xyz keyword for the gpumd executable
  • Updated add_efield keyword for the gpumd executable
    Detailed descriptions of the techniques will be presented in a research paper.

Bug fixes and improvements

• Making the reading of EAM/alloy potential files more robust. #1226

GPUMD-v4.5

New features for the gpumd executable:

• Added the ADP potential. #1185

GPUMD-v4.4

New features for the gpumd executable:

• Added a compute_orientorder keyword to calculate the Steinhardt bond-orientational order parameter. #1134

Bug fixes and improvements for the nep executable:

• Fixed a bug in the training of the temperature-NEP model. #1149
• Extended the save_potential keyword to allow for saving the nep.restart file periodically. #1142

Bug fixes and improvements for the gpumd executable:

• Fixed a bug for the minimize fire keyword when the simulation box is small. #1164
• Fixed a bug in mc vcsgc when only a group of atoms are active. #1167
• Fixed an integer overflow problem for ensemble ti_spring during parameter checking. #1148
• Improved the robustness for ensemble npt_mttk by more stringent input requirements. #1144
• Extended the active keyword to support outputting the per atom uncertainties to active.xyz. #1139

GPUMD-v4.3

GPUMD-v4.3

New features:

• Added the Tersoff-ILP potential model: #1127 #1062

Bug fixes and improvements:

• Improved the minimizer slightly: #1068
• Improved the compute_msd keyword with multiple groups: #1087 #1085
• Fixed a bug for training NEP with multiple GPUs: #1098
• NEP-MD is sped up for the "small-box" case: #1122