adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
9d74984144
Fix whitespace
2020-06-16 07:20:09 -04:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
e37436d646
plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial
2018-12-06 18:54:25 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
3a4bef351c
refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug
2018-10-19 15:32:29 -04:00
2eeb8cecb2
removed left-over debug messages
2018-08-23 10:08:31 -06:00
01fe356904
first version of scafacos.h without the inclusion of the ScaFaCoS header
2018-08-22 17:18:36 -06:00
fd56124a94
corrected remap call and logic for check if correct solver / tolerance combinations are set
2018-08-22 14:17:21 -06:00
a9fb8636ad
doc page updates and changed domain->remap() call
2018-08-22 09:52:44 -06:00
bfd711ad12
fixed missing initialization of xpbc as well as deallocation in constructor
2018-08-21 17:29:38 -06:00
3573970e4a
fixed double definition, removed virial check for p3m and removed unused function definition Scafacos::pack...
2018-08-21 17:04:52 -06:00
fc7d9ff558
apply PBC to coords passed to scafacos
2018-08-21 11:12:21 -06:00
fc93a79fdd
updated to support ScaFaCoS 1.0.1
2018-08-08 14:05:28 -06:00
eb86ec3eea
added support for p3m, added check for compatible tolerance / method combinations (should they not be caught by ScaFaCoS itself)
2018-08-07 15:03:48 -06:00
0a27b7065b
bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps 6-value array; fixed error in compuation of per-atom energy calculation
2018-08-06 16:01:39 -06:00
94bf221258
implemented checks for unsupported solvers
2018-08-03 11:31:50 -06:00
efaebe0eb0
READMEs for USER-SCAFACOS completed
2018-08-02 13:44:12 -06:00
ae04fd0bea
fixed error: if no particles are on a process, the arrays for efield and epot were not allocated, leading to segfaults; shifted the parameter output to after the tuning step, so if the values are changed, the changed values are displayed
2018-07-31 09:48:59 -06:00
1b7af5d93b
added the computation of the global virial by ScaFaCoS
2018-07-23 16:24:16 -06:00
ef3fd1374a
added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
2018-07-23 16:11:18 -06:00
407708dcd2
reverted change to kspace call and using domain->boxlo for origin for now
2018-07-20 10:38:18 -06:00
fba165d6b2
changed the files according to remarks by Steve (compare to previous commit)
2018-07-19 11:46:56 -06:00
a62b65096b
more error checks for Scafacos usage
2018-07-18 15:48:17 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
eebd075a15
added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
2018-07-18 11:05:54 -06:00
e7f4e059cf
convert to KSspace style rather than fix
2018-07-13 16:46:06 -06:00
6cfdcd1000
removed custom error message, information is added to error->one() call
2018-07-13 08:49:47 -06:00
8cca44ae45
removed wrong error messages
2018-07-11 14:02:51 -06:00
88d3233b66
replaced printf with fprintf as requested
2018-07-11 14:02:30 -06:00
dd38318f5f
adjustments to indention and line lengths (<=80 now)
2018-07-09 14:12:06 -06:00
4c4d8372e4
removed C++ std::cout I/O and replaced it with printf
2018-07-09 14:01:06 -06:00
dbfea0e617
update folder structure to comply to LAMMPS contribution rules
2018-07-09 13:53:31 -06:00
