USCCACS RXMD issues - Githubissues

USCCACS / RXMD

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

https://magics.usc.edu/rxmd/

GNU General Public License v3.0

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issues

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Intel MKL Error before program crashes

#59 TaufeqRazakh closed 11 months ago
0
Automatically add missing definitions for rxmdtorch

#58 TaufeqRazakh closed 1 year ago
0
Segmentation fault on both CPU and GPU builds

#57 TaufeqRazakh closed 1 year ago
2
Fix runpath of IPEX

#56 ye-luo closed 1 year ago
0
Find intel-ext-pt-gpu with modified IntelSYCLConfig.cmake

#55 TaufeqRazakh closed 1 year ago
1
Modified CMake Config file for IntelSYCL

#54 TaufeqRazakh closed 1 year ago
0
Update CMake configs for Sunspot

#53 TaufeqRazakh closed 1 year ago
0
Missing SYCL functions in final linking stage of rxmd build

#52 TaufeqRazakh closed 1 year ago
1
Change RXMD's build system to CMake

#51 TaufeqRazakh closed 1 year ago
2
Building RXMD with librxmdtorch complains about undefined references

#50 TaufeqRazakh closed 1 year ago
6
Configs update

#49 TaufeqRazakh closed 1 year ago
0
Getnonbon qeq

#48 rajak7 closed 1 year ago
4
error handling for negative scaled coordinate

#47 sctiwari closed 4 years ago
0
added keyword-based rxmd.in parser.

#46 KenichiNomura closed 5 years ago
0
how to make a xyz file like yours? I made a xyz like yours in material studio, but it doesn't work.

#45 Eipgen closed 5 years ago
1
hello

#44 Eipgen closed 5 years ago
0
hello ,I have made a xyz file like yours, but when I build the geometry following your manual, I have this error below, I can't find what's wrong

#43 Eipgen closed 5 years ago
6
Newest PR breaks gfortran's max line length

#42 georgevanderson closed 5 years ago
1
I can't understand how to set the temperature in the rxmd.in file.

#41 Eipgen closed 5 years ago
0
I can't understand how to set the temperature in the rxmd.in file.

#40 Eipgen closed 5 years ago
2
I can't understand how to set the temperature in the rxmd.in file.

#39 Eipgen closed 5 years ago
0
Change neighborlist dot

#38 rajak7 closed 5 years ago
5
implementing sequential version of rxmd

#37 KenichiNomura closed 5 years ago
1
Move rxmd binary out of src

#36 rajak7 closed 5 years ago
13
Updated Makefile

#35 rajak7 closed 6 years ago
4
Move compiler and flags into a separated make.in

#34 ye-luo closed 1 year ago
0
write PQEq+ demo page

#33 KenichiNomura opened 6 years ago
0
merge PQEq to main branch

#32 KenichiNomura closed 5 years ago
3
PQEq_SC currently not support OpenMP threading

#31 manaschai opened 6 years ago
0
Code refactoring: variable names are not descriptive.

#30 kuangluvasuka closed 1 year ago
2
Too many branches

#29 ye-luo closed 1 year ago
2
Using MPI_SendRecv instead of parity send/recv

#28 manaschai opened 6 years ago
0
addded support for LG

#27 sctiwari closed 6 years ago
2
revive the conjugate gradient routine

#26 KenichiNomura opened 7 years ago
0
AST analysis with LLVM

#25 KenichiNomura opened 7 years ago
0
Fortran C binding

#24 KenichiNomura closed 1 year ago
1
Modularize the code

#23 KenichiNomura opened 7 years ago
1
Implement scalable multithreading

#22 KenichiNomura opened 7 years ago
1
Remove atomic add

#21 sctiwari opened 7 years ago
4
Added field parameters and PROFILE flag in PDB files

#20 kuangluvasuka closed 7 years ago
1
Added field parameters into PDB files

#19 kuangluvasuka closed 7 years ago
1
1 microsec simulation (on single node)

#18 KenichiNomura opened 7 years ago
0
rewrite the code into C++

#17 KenichiNomura opened 7 years ago
1
handle atom type in geninit.f90 and PDB automatically

#16 KenichiNomura closed 7 years ago
1
combine Makefiles in init and src dir

#15 KenichiNomura closed 7 years ago
1
add the connected-component analysis code to the repo

#14 KenichiNomura opened 7 years ago
0
multithreading MPI-I/O

#13 KenichiNomura opened 7 years ago
0
getnonbondingmesh_$DR2' is being used in 'init.F90(540,11)' without being defined

#12 sctiwari closed 7 years ago
0
try Fortran Memkind library

#11 KenichiNomura opened 7 years ago
0
test the extended Lagrangian method against QEq

#10 KenichiNomura opened 7 years ago
1