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985fc86aa3
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use ev_init for kspace
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2019-03-13 17:55:30 +01:00 |
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e37436d646
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plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial
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2018-12-06 18:54:25 -05:00 |
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1c795a6be3
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remove trailing blanks
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2018-12-01 21:38:22 -05:00 |
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3a4bef351c
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refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug
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2018-10-19 15:32:29 -04:00 |
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2eeb8cecb2
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removed left-over debug messages
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2018-08-23 10:08:31 -06:00 |
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01fe356904
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first version of scafacos.h without the inclusion of the ScaFaCoS header
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2018-08-22 17:18:36 -06:00 |
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fd56124a94
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corrected remap call and logic for check if correct solver / tolerance combinations are set
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2018-08-22 14:17:21 -06:00 |
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a9fb8636ad
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doc page updates and changed domain->remap() call
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2018-08-22 09:52:44 -06:00 |
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bfd711ad12
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fixed missing initialization of xpbc as well as deallocation in constructor
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2018-08-21 17:29:38 -06:00 |
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3573970e4a
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fixed double definition, removed virial check for p3m and removed unused function definition Scafacos::pack...
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2018-08-21 17:04:52 -06:00 |
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fc7d9ff558
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apply PBC to coords passed to scafacos
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2018-08-21 11:12:21 -06:00 |
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fc93a79fdd
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updated to support ScaFaCoS 1.0.1
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2018-08-08 14:05:28 -06:00 |
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eb86ec3eea
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added support for p3m, added check for compatible tolerance / method combinations (should they not be caught by ScaFaCoS itself)
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2018-08-07 15:03:48 -06:00 |
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0a27b7065b
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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
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2018-08-06 16:01:39 -06:00 |
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94bf221258
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implemented checks for unsupported solvers
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2018-08-03 11:31:50 -06:00 |
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efaebe0eb0
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READMEs for USER-SCAFACOS completed
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2018-08-02 13:44:12 -06:00 |
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ae04fd0bea
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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
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2018-07-31 09:48:59 -06:00 |
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1b7af5d93b
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added the computation of the global virial by ScaFaCoS
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2018-07-23 16:24:16 -06:00 |
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ef3fd1374a
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added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
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2018-07-23 16:11:18 -06:00 |
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407708dcd2
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reverted change to kspace call and using domain->boxlo for origin for now
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2018-07-20 10:38:18 -06:00 |
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fba165d6b2
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changed the files according to remarks by Steve (compare to previous commit)
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2018-07-19 11:46:56 -06:00 |
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a62b65096b
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more error checks for Scafacos usage
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2018-07-18 15:48:17 -06:00 |
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b0c9fde1dd
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more changes from Steve
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2018-07-18 15:32:03 -06:00 |
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eebd075a15
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added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
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2018-07-18 11:05:54 -06:00 |
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e7f4e059cf
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convert to KSspace style rather than fix
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2018-07-13 16:46:06 -06:00 |
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6cfdcd1000
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removed custom error message, information is added to error->one() call
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2018-07-13 08:49:47 -06:00 |
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8cca44ae45
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removed wrong error messages
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2018-07-11 14:02:51 -06:00 |
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88d3233b66
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replaced printf with fprintf as requested
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2018-07-11 14:02:30 -06:00 |
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dd38318f5f
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adjustments to indention and line lengths (<=80 now)
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2018-07-09 14:12:06 -06:00 |
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4c4d8372e4
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removed C++ std::cout I/O and replaced it with printf
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2018-07-09 14:01:06 -06:00 |
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dbfea0e617
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update folder structure to comply to LAMMPS contribution rules
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2018-07-09 13:53:31 -06:00 |
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