Code

mcmd#472

Code

Merged

brucefan1983 merged 31 commits intomasterbrucefan1983/GPUMD:masterfrom mcmdbrucefan1983/GPUMD:mcmdCopy head branch name to clipboardAug 25, 2023

+1,446-4

Commits

Commits on Aug 7, 2023

• starting point of mcmd

  brucefan1983

  committed
  73f6761

• more complete input parsing

  brucefan1983

  committed
  1e43629

Commits on Aug 10, 2023

• find atom pairs to exchange

  brucefan1983

  committed
  be947e5

• prepare data for energy calculator

  brucefan1983

  committed
  afabb02

• nep energy calculator finished

  brucefan1983

  committed
  07b9add

• accept or reject

  brucefan1983

  committed
  fc42c15

• Fixed typo in makefile

  erhart1

  committed
  fe1b0e7

• start to add nep energy calculator

  brucefan1983

  committed
  4ff0af1

Commits on Aug 12, 2023

• find the local atoms for energy calculations

  brucefan1983

  committed
  5ed52c2

• simplify

  brucefan1983

  committed
  88ed7b3

Commits on Aug 13, 2023

• speed up using locality

  brucefan1983

  committed
  1257545

• only calculated zbl when it is enabled

  brucefan1983

  committed
  717c498

• small simplify

  brucefan1983

  committed
  a431c49

• exchange in GPU

  brucefan1983

  committed
  22aa0a0

Commits on Aug 14, 2023

• exchange in CPU

  brucefan1983

  committed
  f3c0ff8

• simplify type

  brucefan1983

  committed
  0183f03

• get potential file name

  brucefan1983

  committed
  cfe4382

• check potential name

  brucefan1983

  committed
  21edb7c

• no eam

  brucefan1983

  committed
  722b337

• clean up printf

  brucefan1983

  committed
  e9bb98e

• output mcmd.out

  brucefan1983

  committed
  e90c2ab

• change order of output

  brucefan1983

  committed
  cece1c8

Commits on Aug 15, 2023

• exchange atom symbol (not only type)

  brucefan1983

  committed
  3ad0363

• output acceptance ratio

  brucefan1983

  committed
  749ab68

Commits on Aug 16, 2023

• check number of types

  brucefan1983

  committed
  b47083d

Commits on Aug 19, 2023

• change syntax

  brucefan1983

  committed
  f0c2184

• start to add group in mcmd

  brucefan1983

  committed
  5cf0a0a

Commits on Aug 23, 2023

• parse group

  brucefan1983

  committed
  d039835

• check group for mcmd

  brucefan1983

  committed
  e23d295

• use group in mcmd

  brucefan1983

  committed
  4799153

Commits on Aug 24, 2023

• fix bug related to group

  brucefan1983

  committed
  0b2e890