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UEABS
ueabs
Commits
04a109f2
Commit
04a109f2
authored
Jul 23, 2020
by
Kurt Lust
Browse files
Minor restructuring of the benchmark subdirectory and corresponding update of the README.md file
parent
9cbd4054
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gpaw/README.md
gpaw/README.md
+4
-4
gpaw/benchmark/1_S_carbon-nanotube/input.py
gpaw/benchmark/1_S_carbon-nanotube/input.py
+1
-1
gpaw/benchmark/2_M_copper-filament/input.py
gpaw/benchmark/2_M_copper-filament/input.py
+1
-1
gpaw/benchmark/3_L_silicon-cluster/input.py
gpaw/benchmark/3_L_silicon-cluster/input.py
+1
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No files found.
gpaw/README.md
View file @
04a109f2
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@@ -55,7 +55,7 @@ option to use ScaLAPACK. Expected to scale up to 10 nodes and/or 100 MPI
tasks. This benchmark runs fast. Expect execution times around 1 minutes
on 100 cores of a modern x86 cluster.
Input file:
[
benchmark/carbon-nanotube/input.py
](
benchmark/carbon-nanotube/input.py
)
Input file:
[
benchmark/
1_S_
carbon-nanotube/input.py
](
benchmark/
1_S_
carbon-nanotube/input.py
)
### Case M: Copper filament
...
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@@ -63,7 +63,7 @@ A ground state calculation for a copper filament in vacuum. By default uses a
2x2x3 FCC lattice with 71 atoms (freely adjustable) and ScaLAPACK for
parallelisation. Expected to scale up to 100 nodes and/or 1000 MPI tasks.
Input file:
[
benchmark/carbon-nanotube/input.py
](
benchmark/copper-filament/input.py
)
Input file:
[
benchmark/
2_M_
carbon-nanotube/input.py
](
benchmark/
2_M_
copper-filament/input.py
)
### Case L: Silicon cluster
...
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@@ -72,7 +72,7 @@ cluster has a radius of 15Å (freely adjustable) and consists of 702 atoms,
and ScaLAPACK is used for parallelisation. Expected to scale up to 1000 nodes
and/or 10000 MPI tasks.
Input file:
[
benchmark/carbon-nanotube/input.py
](
benchmark/silicon-cluster/input.py
)
Input file:
[
benchmark/
3_L_
carbon-nanotube/input.py
](
benchmark/
3_L_
silicon-cluster/input.py
)
## Mechanics of building the benchmark
...
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@@ -187,7 +187,7 @@ right from this repository.
### Running the benchmarks
#### Versions up to an including 19.8.1 of GPAW
#### Versions up to an
d
including 19.8.1 of GPAW
These versions of GPAW come with their own wrapper executable,
`gpaw-python`
,
to start a MPI-based GPAW run.
...
...
gpaw/benchmark/carbon-nanotube/input.py
→
gpaw/benchmark/
1_S_
carbon-nanotube/input.py
View file @
04a109f2
###
### GPAW benchmark: Carbon Nanotube
### GPAW benchmark
case S
: Carbon Nanotube
###
from
__future__
import
print_function
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...
gpaw/benchmark/copper-filament/input.py
→
gpaw/benchmark/
2_M_
copper-filament/input.py
View file @
04a109f2
###
### GPAW benchmark: Copper Filament
### GPAW benchmark
case M
: Copper Filament
###
from
__future__
import
print_function
...
...
gpaw/benchmark/silicon-cluster/input.py
→
gpaw/benchmark/
3_L_
silicon-cluster/input.py
View file @
04a109f2
###
### GPAW benchmark: Silicon Cluster
### GPAW benchmark
case L
: Silicon Cluster
###
from
__future__
import
print_function
...
...
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