brucefan1983/GPUMD

Issues

• Neighbor number is larger than 1024

  #739 opened 2 months ago by mushroomfire
  1

• /usr/include/c++/11/bits/std_function.h:530:146: error: parameter packs not expanded with ‘...’:

  #738 opened 2 months ago by flatimewt
  1

• specifying virtual atoms

  #734 opened 2 months ago by rfhari
  0

• Error with MSD and SDC

  #725 opened 3 months ago by jmarbues
  2

• Discontinuities in NEP predicted forces

  #476 opened 3 months ago by Dankomaister
  19

• Free energy calculation of fluids

  #713 opened 3 months ago by jmarbues
  1

• Enhanced Error Handling: Provide More Context Information When Parsing Floats in NEP Structure File (train.xyz or test.xyz)

  #516 opened 3 months ago by xiaodeng125
  2

• Adding reminder to check the input xyz file.

  #682 opened 3 months ago by yyxwjq
  3

• Learning to predict defect structures

  #513 opened 3 months ago by tomasfbouvier
  9

• the eigenvector. out output from the phono function module is a binary file.

  #659 opened 3 months ago by 3183427473
  1

• allow for inputing free-atom energy in nep.in

  #494 opened 3 months ago by brucefan1983
  1

• Separate deform Functionality for Mechanical Calculations

  #677 opened 4 months ago by Jonsnow-willow
  1

• Custom loss function

  #675 opened 5 months ago by arianaqyp
  0

• How to output unwrap coordinates?

  #663 opened 5 months ago by lujunfeng1
  1

• it would be better if GPUMD could consider constant potential.

  #655 opened 5 months ago by linger1234567
  1

• correct linear and angular momenta at regular intervals

  #666 opened 5 months ago by brucefan1983
  0

• Possible BUG of enhance sampling perfomed by gpumd+plumed

  #619 opened 7 months ago by XIX-YANG
  4

• add force due to external electric field

  #602 opened 5 months ago by brucefan1983
  1

• CUDA Error:700 Error text: an illegal memory access was encountered

  #667 opened 5 months ago by Bowen-677
  4

• nep executable error - "no kernel image is available for execution on the device"

  #576 opened 5 months ago by antoni-2
  10

• trajectory file "dump.xyz" fails to include initial model.xyz as a start.

  #606 opened 5 months ago by Yanzhou-Wang
  1

• The keyword "velocity" in "run.in" to initialize the velocities of the system atoms might be given a reference value by default.

  #607 opened 5 months ago by Yanzhou-Wang
  1

• A BUG of compute_rdf

  #645 opened 5 months ago by zhyan0603
  1

• Add output for stopping_power_loss in electron_stop

  #633 opened 6 months ago by Jonsnow-willow
  1

• Generate seperate frames by dump_exyz

  #605 opened 6 months ago by mushroomfire
  1

• Questions about NEP descriptors，Why is there an extra factor（2） in the derivation?

  #623 opened 6 months ago by gengxingze
  5

• AEMD

  #554 opened 6 months ago by artempi
  9

• dump_observer average integration test failing

  #555 opened 7 months ago by elindgren
  8

• units of input stress in trian.xyz/test.xyz

  #580 opened 8 months ago by brucefan1983
  2

• cudaErrorIllegalAddress: an illegal memory access was encountered

  #583 opened 8 months ago by xinyu1905
  8

• ensemble npt and F_e

  #572 opened 8 months ago by jschindler89
  4

• cutoff distance in NEP.txt files

  #570 opened 8 months ago by jschindler89
  4

• full batch for energy training

  #560 opened 9 months ago by brucefan1983
  2

• Implement SNES in GPU

  #556 opened 9 months ago by brucefan1983
  0

• Extend models to higher rank tensors

  #527 opened a year ago by erhart1
  2

• [feature request] deposit

  #529 opened a year ago by brucefan1983
  0

• Output six stress tensors in the dump_exyz file

  #551 opened 10 months ago by CM-hit
  1

• Cell info in netcdf output

  #550 opened 10 months ago by bananenpampe
  4

• There are errors in the script castep2xyz.sh

  #517 opened 10 months ago by woyolo990422
  4

• Header needs update in the dipole moment example file

  #558 opened 10 months ago by naik-aakash
  6

• Training NEP for mixed dataset

  #540 opened 10 months ago by artempi
  6

• PIMD-issue

  #531 opened a year ago by ChenyangCao1999
  0

• CUDA Error code: 700

  #532 opened a year ago by artempi
  7

• Free energy calculations using thermodynamic integration

  #445 opened a year ago by brucefan1983
  3

• Add LSQT calculations

  #484 opened a year ago by brucefan1983
  0

• Suggestion: Header for thermo.out file

  #473 opened a year ago by erhart1
  2

• Flying ice cube in `npt_scr` for low temperatures if no initial velocity

  #467 opened a year ago by elindgren
  5

• add velocity to NetCDF

  #428 opened 2 years ago by brucefan1983
  14

• Tutorial notebooks do not compile into documentation

  #451 opened 2 years ago by erhart1
  2

• STOF error message

  #423 opened 2 years ago by mayankaditya
  10