sPuReMD: implement sparse approximate inverse preconditioning. (53be74a6) · Commits · SParTA / PuReMD · GitLab

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53be74a6

Commit 53be74a6 authored 7 years ago by Kurt A. O'Hearn

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sPuReMD: implement sparse approximate inverse preconditioning.

parent 9faad52b

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Changes 16

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.gitignore 8 additions, 2 deletions

.gitignore
ar-lib 0 additions, 270 deletions

ar-lib
depcomp 0 additions, 791 deletions

depcomp
environ/param.gpu.water 1 addition, 0 deletions

environ/param.gpu.water
sPuReMD/configure.ac 35 additions, 4 deletions

sPuReMD/configure.ac
sPuReMD/src/analyze.c 15 additions, 12 deletions

sPuReMD/src/analyze.c
sPuReMD/src/charges.c 84 additions, 1400 deletions

sPuReMD/src/charges.c
sPuReMD/src/control.c 6 additions, 0 deletions

sPuReMD/src/control.c
sPuReMD/src/geo_tools.c 2 additions, 2 deletions

sPuReMD/src/geo_tools.c
sPuReMD/src/init_md.c 13 additions, 3 deletions

sPuReMD/src/init_md.c
sPuReMD/src/lin_alg.c 1924 additions, 311 deletions

sPuReMD/src/lin_alg.c
sPuReMD/src/lin_alg.h 35 additions, 0 deletions

sPuReMD/src/lin_alg.h
sPuReMD/src/mytypes.h 4 additions, 0 deletions

sPuReMD/src/mytypes.h
sPuReMD/src/print_utils.c 13 additions, 13 deletions

sPuReMD/src/print_utils.c
sPuReMD/src/restart.c 5 additions, 4 deletions

sPuReMD/src/restart.c
sPuReMD/src/traj.c 22 additions, 14 deletions

sPuReMD/src/traj.c

with 2167 additions and 2826 deletions

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