lammps

ewald_disp.cpp

avoid division by zero also for ewald/disp

2017-04-21 17:27:08 -04:00

ewald_disp.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-02-08 16:18:20 +00:00

ewald.cpp

Initialize pointers in KSPACE

2016-11-07 16:54:59 +01:00

ewald.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

fft3d_wrap.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

fft3d_wrap.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11633 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-03-14 22:28:09 +00:00

fft3d.cpp

sync 13Feb17 patch back to GH

2017-02-13 09:05:03 -07:00

fft3d.h

remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3

2017-02-02 08:10:23 -05:00

fix_tune_kspace.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-04-15 16:08:22 +00:00

fix_tune_kspace.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

gridcomm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

gridcomm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-12-02 02:15:39 +00:00

kissfft.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2012-06-06 22:47:51 +00:00

msm_cg.cpp

Initialize pointers in KSPACE

2016-11-07 16:54:59 +01:00

msm_cg.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

msm.cpp

Initialize pointers in KSPACE

2016-11-07 16:54:59 +01:00

msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_born_coul_long.cpp

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00

pair_born_coul_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-10-21 17:09:24 +00:00

pair_born_coul_msm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_born_coul_msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pair_buck_coul_long.cpp

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00

pair_buck_coul_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-27 13:41:29 +00:00

pair_buck_coul_msm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_buck_coul_msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pair_buck_long_coul_long.cpp

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00

pair_buck_long_coul_long.h

Fix typos in src files

2017-03-05 21:03:40 -05:00

pair_coul_long.cpp

add error location propagation to force->bounds() and force->boundsbig()

2016-10-26 15:53:02 -04:00

pair_coul_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-27 13:41:29 +00:00

pair_coul_msm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_coul_msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pair_lj_charmm_coul_long.cpp

new SNAP potential for W

2017-02-21 15:49:21 -07:00

pair_lj_charmm_coul_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-07-27 14:04:56 +00:00

pair_lj_charmm_coul_msm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-07-27 14:04:56 +00:00

pair_lj_charmm_coul_msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pair_lj_charmmfsw_coul_long.cpp

print info messages when changing qqr2e constant in fully CHARMM compatible pair styles

2017-06-22 18:41:44 -04:00

pair_lj_charmmfsw_coul_long.h

new CHARMM pair styles with force swithing/shifting

2017-03-24 13:53:07 -06:00

pair_lj_cut_coul_long.cpp

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00

pair_lj_cut_coul_long.h

Fixing a few bugs in Kokkos

2015-02-23 23:45:29 +00:00

pair_lj_cut_coul_msm.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_lj_cut_coul_msm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pair_lj_cut_tip4p_long.cpp

correct the inner loop range for resetting cutoffs when redefining a pair style

2017-05-16 00:26:18 -04:00

pair_lj_cut_tip4p_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-10-21 17:09:24 +00:00

pair_lj_long_coul_long.cpp

avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00

pair_lj_long_coul_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

pair_lj_long_tip4p_long.cpp

correct indexing bug in pair style lj/long/tip4p/long

2017-06-20 17:53:45 -04:00

pair_lj_long_tip4p_long.h

remove executable permissions on non-executables and non-scripts

2016-09-08 14:45:07 -04:00

pair_tip4p_long.cpp

pair TIP4P bug fix for cutoffs >> box size

2017-01-06 09:57:27 -07:00

pair_tip4p_long.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-10-21 17:09:24 +00:00

pppm_cg.cpp

synchronize pppm/cg with pppm and remove block on triclinic

2016-12-24 16:09:18 -05:00

pppm_cg.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-03-23 23:30:50 +00:00

pppm_disp_tip4p.cpp

pair TIP4P bug fix for cutoffs >> box size

2017-01-06 09:57:27 -07:00

pppm_disp_tip4p.h

remove executable permissions on non-executables and non-scripts

2016-09-08 14:45:07 -04:00

pppm_disp.cpp

fix possible uninitialized data access with pppm and pppm/disp

2017-07-12 18:14:11 -04:00

pppm_disp.h

Fix typos in src files

2017-03-05 21:03:40 -05:00

pppm_stagger.cpp

Initialize pointers in KSPACE

2016-11-07 16:54:59 +01:00

pppm_stagger.h

remove executable permissions on non-executables and non-scripts

2016-09-08 14:45:07 -04:00

pppm_tip4p.cpp

correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells

2017-06-22 17:36:18 -04:00

pppm_tip4p.h

correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells

2017-06-22 17:36:18 -04:00

pppm.cpp

fix possible uninitialized data access with pppm and pppm/disp

2017-07-12 18:14:11 -04:00

pppm.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

remap_wrap.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

remap_wrap.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11633 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-03-14 22:28:09 +00:00

remap.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-10-30 20:04:06 +00:00

remap.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11633 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-03-14 22:28:09 +00:00