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solverstack
ScalFMM
Commits
b9992edc
Commit
b9992edc
authored
Sep 05, 2014
by
COULAUD Olivier
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Add new data to check the periodicity
parent
e0bf4435
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13 additions
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1 deletion
+13
-1
Data/Readme
Data/Readme
+12
-0
Data/forceNacl_2000.bfma
Data/forceNacl_2000.bfma
+0
-0
Src/Files/FDlpolyLoader.hpp
Src/Files/FDlpolyLoader.hpp
+1
-1
No files found.
Data/Readme
0 → 100644
View file @
b9992edc
Periodic Data
1) DLPOLY DATA
To check the periodic Algorithm, we consider a crystal of NaCL. The computation are done by
DL_POLY molecular dynamic code with the Ewald method. We only have the energy and the forces.
To compare with our approach we removed the Electric moment and the new data are in the file
called forceNacl_2000.bfma. The potential is wrong
The new energy is Energy 7.4014682651e+01
Tests/Release/removeMoment -Ewald2FMM -fin ../Data/forceNacl_2000_dlpolyPer.bin -dlpoly -fout ../Data/forceNacl_2000.fma
Energy EWALD = -3.6662545891e+05
Energy New = 7.4014682651e+01
\ No newline at end of file
Data/forceNacl_2000.bfma
0 → 100644
View file @
b9992edc
File added
Src/Files/FDlpolyLoader.hpp
View file @
b9992edc
...
...
@@ -232,7 +232,7 @@ public:
file
>>
index
;
std
::
getline
(
file
,
line
);
// needed to skip the end of the line in non periodic case
std
::
cout
<<
"line: "
<<
line
<<
std
::
endl
;
//
std::cout << "line: " << line << std::endl;
if
(
levcfg
==
0
)
{
file
>>
x
>>
y
>>
z
;
}
else
if
(
levcfg
==
1
)
{
...
...
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