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bis-aria
ariaec
Commits
68975270
Commit
68975270
authored
Jun 01, 2016
by
Fabrice Allain
Browse files
Added host_executable option in config file
parent
ea0d92df
Changes
4
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ariaec/conf/aria_ec.ini
View file @
68975270
...
...
@@ -84,6 +84,7 @@ nd_alpha: 1.0
runid:
1
cpus:
100
host_command:
sbatch
--cores-per-socket
=
10 -o /baycells/home/fallain/slurm.errors
host_executable:
/baycells/home/bardiaux/bin/cns1.21_aria_logn_linux_x86_64_intel.exe
temp_root:
data/examples/out/setup
parameter_definition:
automatic
ss_dist_format:
tbl
...
...
ariaec/econverter.pyc
View file @
68975270
No preview for this file type
ariaec/templates/aria_project_v2.3.0.xml
View file @
68975270
...
...
@@ -37,7 +37,7 @@
<md_parameters
dynamics=
"torsion"
random_seed=
"${md_parameters_random_seed}"
tad_temp_high=
"10000.0"
tad_timestep_factor=
"9.0"
cartesian_temp_high=
"2000.0"
cartesian_first_iteration=
"0"
timestep=
"0.003"
temp_cool1_final=
"1000.0"
temp_cool2_final=
"50.0"
steps_high=
"${md_parameters_steps_high}"
steps_refine=
"4000"
steps_cool1=
"${md_parameters_steps_cool1}"
steps_cool2=
"${md_parameters_steps_cool2}"
/>
</cns>
<job_manager
default_command=
"csh -f"
>
<host
enabled=
"yes"
command=
"${host_command}"
executable=
"
/baycells/home/bardiaux/bin/cns1.21_aria_logn_linux_x86_64_intel.exe
"
n_cpu=
"${n_cpus}"
use_absolute_path=
"yes"
/>
<host
enabled=
"yes"
command=
"${host_command}"
executable=
"
${host_executable}
"
n_cpu=
"${n_cpus}"
use_absolute_path=
"yes"
/>
</job_manager>
</structure_generation>
<protocol
floating_assignment=
"yes"
>
...
...
ariaec/templates/aria_project_v2.3.2.xml
View file @
68975270
...
...
@@ -37,7 +37,7 @@
<md_parameters
dynamics=
"torsion"
random_seed=
"${md_parameters_random_seed}"
tad_temp_high=
"10000.0"
tad_timestep_factor=
"9.0"
cartesian_temp_high=
"2000.0"
cartesian_first_iteration=
"0"
timestep=
"0.003"
temp_cool1_final=
"1000.0"
temp_cool2_final=
"50.0"
steps_high=
"${md_parameters_steps_high}"
steps_refine=
"4000"
steps_cool1=
"${md_parameters_steps_cool1}"
steps_cool2=
"${md_parameters_steps_cool2}"
/>
</cns>
<job_manager
default_command=
"csh -f"
>
<host
enabled=
"yes"
command=
"${host_command}"
executable=
"
/baycells/home/bardiaux/bin/cns1.21_aria_logn_linux_x86_64_intel.exe
"
n_cpu=
"${n_cpus}"
use_absolute_path=
"yes"
/>
<host
enabled=
"yes"
command=
"${host_command}"
executable=
"
${host_executable}
"
n_cpu=
"${n_cpus}"
use_absolute_path=
"yes"
/>
</job_manager>
</structure_generation>
<protocol
floating_assignment=
"yes"
>
...
...
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