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problem with hybrid sw and lj with GPU package #69

akohlmey opened this issue Jun 1, 2016 · 1 comment

problem with hybrid sw and lj with GPU package #69

akohlmey opened this issue Jun 1, 2016 · 1 comment


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akohlmey commented Jun 1, 2016

From lammps-users:

I want to simulate a system that contain mW water with Sw potential 
and also hybrid with lj potential with other type particle 
everything is ok when I just use mpi run this system 
but when i try to use gpu to accelerate, the thermal output like pressure, 
get nan and finally system get crash.
(the neighbor list doesn't use gpu-accelerate,  also I check the gpu-accelerate 
can be used in the example input file) 

1. the version I used often is 15May2015 , but i also try the 3May2016 version
    and also have these problem
2. (a) Linux version 2.6.32-573.12.1.el6.x86_64 (
         (gcc version 4.4.7 20120313 (Red   Hat 4.4.7-16) (GCC) )
    (b) CPU : Intel(R) Core(TM) i7-4770 CPU @ 3.40GHz  ( 8 core)
    (c) GPU : Tesla C2075
                   Nvidia-smi 352.68
    (d) the package is gpu on pair force ( sw/gpu and lj/gpu)
    (e) at first, I use the double precision, and also single give me the same problem

The file are all in attached files 

Thank for all your assistance



@akohlmey akohlmey added the bug label Jun 1, 2016
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akohlmey commented Jun 1, 2016

Confirmed on Fedora 23, x86_64, with cuda 7.5, gcc 4.9.3, nvidia driver 358.16

taylor-a-barnes added a commit to MolSSI-MDI/lammps that referenced this issue Jun 17, 2020
625ad59b5 Improve error handling in mdi_general.c
20a05609d Update version number
9c216725b Update install location in .travis.yml script
3f0caa558 Update MDI install location
eea64df16 Update Travis CI badge location
b1876fbd8 Update patch version
dea68df13 Update documentation link in
8e92374e8 Merge pull request lammps#77 from MolSSI/lgtm
6c58a9949 Add support for MDI_BYTE in LIBRARY method
db651af30 Update CMake to use relative directories
08062a251 Merge pull request lammps#76 from MolSSI/mpi
270c4ff45 Update azure VM
605a15677 Remove is_python code variable
0a1f50b1c Add MPI method data structure
ddde81aa5 Simplify MPI communicator determination
6d147044a Merge pull request lammps#75 from MolSSI/bytes
60ad25f11 Merge branch 'master' into bytes
7302f5595 Add test MDI_BYTE test
50bd23751 Add MDI_BYTE to mpi stubs
f5216a8d6 Add MDI_BYTE data type
fde75cc53 Add type conversion to LIB method
96c43f106 Fix bug in library receive
7b4d48b02 Fix bug when receiving from non-zero rank
f29541547 Remove obsolete message functions
e620f9dc4 Add send and recv function pointers
d54cb64fd Refactor LIB method receive
a1d2e91e4 Refactor LIB send method
73eaa5c68 Refactor TCP message code
40e8257b0 Merge pull request lammps#74 from MolSSI/simplify
bc6048d60 Add type conversion to LIB method
062faf0fc Fix bug in library receive
a62bc5d9f Fix bug when receiving from non-zero rank
47cf34b4a Remove obsolete message functions
a045d6e10 Add send and recv function pointers
c96b381ae Refactor LIB method receive
5fff73081 Refactor LIB send method
47cef11c9 Refactor TCP message code
d962a3d2c Merge pull request lammps#73 from MolSSI/mpi_header
ef22b61de Fix MPI header information
f698e547d Update version number
0bfeb6924 Merge pull request lammps#72 from MolSSI/lgtm
1f2da28e5 Update TCP send/recv return types on Windows
b55ea109b Fix LGTM alerts
bb6404dee Rename Visual Studio build
afec6c8af Add clang-cl test on Windows
2c5394e4e Merge pull request lammps#71 from MolSSI/vs
9d15d7091 Update definition of tcp_socket
cb7bb63cb Declare all sockets as sock_t type
ff096e1ed Define sock_t
1c8f3e8b9 Use SOCKET type on Windows
21f07bd27 Fix compiler warnings
3796fa74c Replace strcpy with snprintf
9b3ff97bf Fix some VS warnings
dad41a1d2 Cast lib method buffer to char*
8a8131f09 Fix header allocation
3cafefe36 Modify error printing
a57320d57 Add VS build
7042df160 Merge pull request lammps#70 from MolSSI/azure2
5ac6a93fb Add .azure-pipelines directory
a6b63bd6d Merge pull request lammps#69 from MolSSI/null_comm
b683563de Rename .codecov.yml to codecov.yml
92e08cdbc Update documentation
e633b3cd0 Change name of MDI_NULL_COMM to MDI_COMM_NULL
d5c09429f Merge pull request lammps#68 from MolSSI/mpi
08959144c Fix bug in Python mpi4py initialization
f4217344d Add Python support for MDI initialization of MPI
47a1c0ba7 Catch error when using MPI method and MPI stubs
10ce554b6 Make driver call MPI_Finalize when needed
d9033d0f3 Add call to MPI_Finalize
393615677 Rename driver_cxx_serial to driver_serial_cxx
4212214e1 Fix logic for mpi4py callbacks
214c2b3a9 Add CXX serial MPI test
7d3cdf697 Add MPI_Initialized stub
3224fd297 Add check for MPI_Initialized
b66cbeccc Fix bug in NumPy array conversion
23878bd30 Merge pull request lammps#66 from MolSSI/lgtm
827270c6f Switch to multi-line import in
453d98590 Add acknowledgements to
9b567912c Add acknowledgements to documentation
153f7e2d3 Remove tab from codecov.yml
370ab6feb Merge pull request lammps#65 from MolSSI/lgtm
03d895962 Adjust codecov patch target
4f966f63a Make travis build print verbose output
fc7f81be3 Reduce code duplication in mpi4py send/recv
3e609e5ed Merge pull request lammps#64 from MolSSI/reshape
54f8c0b29 Enable multiple dimensions for numpy arrays
7517f16e7 Merge pull request lammps#63 from MolSSI/numpy
c4ca54ef6 Add optional buf argument to Python MDI_Recv
7dc8a6e0b Remove python import of NUMPY datatypes
4ada74335 Remove references to NUMPY datatypes
66f9efb11 Remove codecov diff check
4932f25a1 Add mpi4py_get_np_array function
7d666ccd8 Update comments
463bdf235 Replace NUMPY datatypes with keyword option
5e8ff01b4 Merge pull request lammps#62 from MolSSI/header
1645b76d3 Add .codecov.yml
6b22bf914 Add standard py error messages to callbacks
5236d33cd Improve py error checking
80e83749d Improve error checking for py callbacks
af90e3182 Add explicit tuple conversions in py wrapper
a36dfb2a7 Switch to MDI_INT for py header info
bb6f0db37 Update version number check for LIB protocol
50898dfd6 Add communication of header to LIB protocol
c76ef15eb Change Py header type to MDI_INT_NUMPY
76ec097a4 Fix communication of MPI header info
b4771026d Add communication of header to MPI protocol
56738dba5 Fix TCP header comparison
c8a0c186c Add communication of header to TCP protocol
1158fc283 Fix formatting of error message
9d8294f2e Update rounding in python test
72910ca34 Update documentation header
ed4917cd7 Update logo
a233c80f6 Resize logo
8c6b59c71 Add logo to documentation
da0e04df0 Update documentation
f96ffed65 Merge pull request lammps#61 from MolSSI/node_name
0796bcd13 Rename @global to @default
7db6631e3 Improve overview in
03ec9c92e Merge pull request lammps#60 from MolSSI/cmake
68075981f Fix bug in -Dmpi CMake option
8155e5230 Merge pull request lammps#59 from MolSSI/standard
73b9d52e1 Update documentation
a0aa58abf Update MDI version number
5007f222f Update documentation

git-subtree-dir: lib/mdi
git-subtree-split: 625ad59b5c05d40b56cbd434820643e3b65de194
jtclemm pushed a commit to jtclemm/lammps that referenced this issue Nov 23, 2020
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