2fe0eabc09
Intel Package: Bug fix when using LRT with minimize. Bug fix for virial calculation when using GNU compilers. Most of framework for adding hybrid support is now in place.
2018-06-22 01:52:55 -07:00
3682bc47c2
move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h
2018-05-10 00:20:10 -04:00
994fd2af0e
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
a7a83b118d
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
b2370b6986
use correct namespace when instantiating IntelBuffers;
2018-05-07 15:49:51 -04:00
934f825388
update USER-INTEL Install.sh script and dependency handling
2018-05-07 07:23:29 -04:00
14588f6242
remove dead code and fix compilation for fix mscg
2018-05-07 07:23:29 -04:00
0015b15b18
revert <cstdint> back to <stdint.h> as the former seems to require C++-11
2018-04-27 18:25:30 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
25c46593ee
protect OpenMP header include with ifdefs
2018-03-12 11:56:54 -04:00
77efd3dfb3
Merge pull request #813 from akohlmey/correct-neighbor-build
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Make default argument for virtual method Neighbor::build() explicit
2018-02-22 08:48:06 -07:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
65acd233ce
forgot to remove one default argument on a method derived from Integrate::setup()
2018-02-22 08:13:54 -05:00
07ddb5e62c
USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2018u1 compilers.
2018-01-15 23:54:48 -08:00
18acc6ae47
remove some dead code
2017-12-19 15:01:11 -05:00
56e633a2cf
error out on trying to compile USER-INTEL with -DLAMMPS_BIGBIG
2017-12-19 14:54:35 -05:00
cec22dda92
change pair style airebo/intel to compile with -DLAMMPS_BIGBIG
2017-12-13 16:20:49 -05:00
14aa036f36
add missing header files to USER-INTEL package
2017-12-01 15:53:02 -05:00
bb141aaae0
USER-INTEL: Bug fix for case where a bond/angle/dihedral/improper style is specified, but there are no bond/... types and therefore no allocation.
2017-10-16 22:51:56 -07:00
14dc1c698c
Merge pull request #683 from wmbrownIntel/pppm_intel_fix
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Fixing bug in pppm/intel for AVX-512 with single precision and ik diff.
2017-10-09 08:29:52 -06:00
7e58f084d2
Fixing bug in pppm/intel for AVX-512 with single precision and ik diff.
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This commit simplifies the code by eliminating packing optimizations that were slower
under typical parameters and had some memory bugs.
2017-10-08 08:33:07 -07:00
9dc42fd4db
intel_simd.h is currently also needed by dihedral/charmm, not just sw.
2017-10-02 23:53:05 -07:00
5e89269631
Minor adjustments to intel makefiles and documentation based on the reversed
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preprocessor logic and default memory align. Removing knl_coprocessor makefile.
2017-10-02 23:41:14 -07:00
d2aa05cb36
update README in USER-INTEL for recent LRT logic reversal
2017-10-02 21:24:51 -04:00
2a24cbfe0c
reverse logic for using MKL pRNG: this way, make serial and make mpi will compile LAMMPS with USER-INTEL installed
2017-10-02 21:13:51 -04:00
cf24dd0265
Adding pair style dpd/intel and dihedral style fourier/intel
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Adding raw performance numbers for Skylake xeon server.
Fixes for using older Intel compilers and compiling without OpenMP.
Fix adding in hooks for using USER-INTEL w/ minimization.
2017-10-02 04:53:17 -07:00
19f1f3a3e0
correct USER-INTEL installer script for verlet_lrt_intel files
2017-09-19 11:48:27 -04:00
cdb6ec7419
reverse the pre-processor logic of the LRT mode define
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with this change, the USER-INTEL package can be installed and
compiled without having to alter makefiles for adding -lpthread.
All "intel optimized" makefiles have been updated to have the
LRT feature enabled. This change will allow us to include the
USER-INTEL package in several automated testing configurations
and thus allows to detect incompatibilities and compilation issus faster.
2017-09-19 11:24:05 -04:00
de8297ea19
recover ability to compile USER-INTEL without OpenMP enabled
2017-09-06 12:02:14 -04:00
1d4d2155a2
USER-INTEL add-ons from Mike
2017-08-15 17:12:07 -06:00
2d1941ed9b
make USER-INTEL compilable again with gcc and without OpenMP active
2017-07-03 11:33:08 -04:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
f89a7266bf
make USER-INTEL compilable again with gcc and without OpenMP active
2017-06-25 23:57:42 -04:00
3c329d1707
massive whitespace cleanup in USER-INTEL
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removed are:
- DOS/Windows text format carriage return characters (^M)
- tabs replaced with spaces (tabs are evil!!)
- trailing whitespace
2017-06-19 13:23:01 -04:00
b687d16177
insert C++ file format indicator comments
2017-06-19 13:03:23 -04:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
03ab8d0f48
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
9a299875da
simplified neighbor list copying to avoid possible same-timestep re-build issues
2017-01-19 17:01:15 -07:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
e364b80724
added length keyword to python command
2016-12-16 10:24:25 -07:00
f509f133af
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates
2016-12-13 17:14:28 -07:00
39a12b15d7
Merge branch 'master' into new-neighbor
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Resolved Conflicts:
src/Purge.list
src/neigh_derive.cpp
2016-12-07 13:40:14 -05:00
fec87c070d
simplify compiling USER-INTEL package, by defaulting to -DLAMMPS_MEMALIGN=64 in case it is not set
2016-11-09 16:53:39 -05:00
f9f955d5b5
update include statement format
2016-10-05 22:34:44 -04:00
ebabc8f0bc
Merge remote-tracking branch 'lammps-rw/integration' into update-neighbor
2016-09-09 15:46:20 -04:00
9b2d5ff3e7
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
