cp2k.general.nomadmetainfo.json 34.6 KB
Newer Older
1
2
{
  "type": "nomad_meta_info_1_0",
3
  "description": "meta info used by the CP2K parser, all names are expected to start with x_cp2k_",
4
5
6
7
8
9
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
10
11
12
13
14
15
16
17
      "description": "Forces acting on the atoms in this Quickstep calculation.",
      "dtypeStr": "f",
      "name": "x_cp2k_atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
18
      "superNames": [
19
20
21
        "x_cp2k_section_quickstep_calculation"
      ],
      "units": "N"
22
    }, {
23
24
25
      "description": "The number of atomic kinds in the calculation.",
      "dtypeStr": "i",
      "name": "x_cp2k_atomic_kinds",
26
      "shape": [],
27
      "superNames": [
28
        "x_cp2k_section_total_numbers"
29
      ]
30
    }, {
31
32
33
      "description": "The number of atoms in the calculation.",
      "dtypeStr": "i",
      "name": "x_cp2k_atoms",
34
35
      "shape": [],
      "superNames": [
36
        "x_cp2k_section_total_numbers"
37
38
      ]
    }, {
39
      "description": "The name of the basis set file.",
40
      "dtypeStr": "C",
41
      "name": "x_cp2k_basis_set_filename",
42
43
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
44
        "x_cp2k_section_global_settings"
45
46
      ]
    }, {
47
48
49
      "description": "The number of Cartesian basis functions.",
      "dtypeStr": "i",
      "name": "x_cp2k_cartesian_basis_functions",
50
51
      "shape": [],
      "superNames": [
52
        "x_cp2k_section_total_numbers"
53
54
      ]
    }, {
55
      "description": "The name of the coordinate file.",
56
      "dtypeStr": "C",
57
      "name": "x_cp2k_coordinate_filename",
58
59
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
60
        "x_cp2k_section_global_settings"
61
62
      ]
    }, {
63
64
65
66
67
      "description": "Self-consistent electronic kinetic energy calculated with Quickstep",
      "dtypeStr": "f",
      "name": "x_cp2k_electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
68
      "superNames": [
69
70
71
        "x_cp2k_section_quickstep_calculation"
      ],
      "units": "J"
72
    }, {
73
      "description": "At each self-consistent field (SCF) iteration, change of total energy with respect to the previous SCF iteration.",
74
      "dtypeStr": "f",
75
76
77
      "name": "x_cp2k_energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
78
      "superNames": [
79
        "x_cp2k_section_scf_iteration"
80
      ],
81
      "units": "J"
82
    }, {
83
      "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.",
84
      "dtypeStr": "f",
85
86
      "name": "x_cp2k_energy_total_scf_iteration",
      "repeats": false,
87
88
      "shape": [],
      "superNames": [
89
        "x_cp2k_section_scf_iteration"
90
91
      ],
      "units": "J"
92
    }, {
93
      "description": "Value of the total energy (nuclei + electrons) calculated with Quickstep.",
94
      "dtypeStr": "f",
95
96
97
      "name": "x_cp2k_energy_total",
      "repeats": false,
      "shape": [],
98
      "superNames": [
99
        "x_cp2k_section_quickstep_calculation"
100
      ],
101
      "units": "J"
102
    }, {
103
      "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.",
104
      "dtypeStr": "f",
105
106
107
108
109
110
111
112
113
114
115
      "name": "x_cp2k_energy_XC_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "x_cp2k_section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "The name of the geminal file.",
      "dtypeStr": "C",
      "name": "x_cp2k_geminal_filename",
116
117
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
118
        "x_cp2k_section_global_settings"
119
120
      ]
    }, {
121
122
123
      "description": "The name of the CP2K input file that produced this calculation.",
      "dtypeStr": "C",
      "name": "x_cp2k_input_filename",
124
125
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
126
        "x_cp2k_section_program_information"
127
128
      ]
    }, {
129
      "description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
130
      "dtypeStr": "i",
131
      "name": "x_cp2k_local_part_of_gth_pseudopotential",
132
133
      "shape": [],
      "superNames": [
134
        "x_cp2k_section_maximum_angular_momentum"
135
136
      ]
    }, {
137
      "description": "The name of the MM potential file.",
138
      "dtypeStr": "C",
139
      "name": "x_cp2k_mm_potential_filename",
140
141
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
142
        "x_cp2k_section_global_settings"
143
144
      ]
    }, {
145
146
147
148
      "description": "Maximum angular momentum of the non-local part of the GTH pseudopotential.",
      "dtypeStr": "i",
      "name": "x_cp2k_non_local_part_of_gth_pseudopotential",
      "shape": [],
149
      "superNames": [
150
        "x_cp2k_section_maximum_angular_momentum"
151
152
      ]
    }, {
153
154
155
      "description": "Energy change for this optimization step.",
      "dtypeStr": "f",
      "name": "x_cp2k_optimization_energy_change",
156
157
      "shape": [],
      "superNames": [
158
159
160
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "J"
161
    }, {
162
      "description": "Whether there has been energy decrease. YES or NO.",
163
      "dtypeStr": "C",
164
      "name": "x_cp2k_optimization_energy_decrease",
165
166
      "shape": [],
      "superNames": [
167
        "x_cp2k_section_geometry_optimization_step"
168
169
      ]
    }, {
170
171
172
      "description": "Energy for this optimization step.",
      "dtypeStr": "f",
      "name": "x_cp2k_optimization_energy",
173
174
      "shape": [],
      "superNames": [
175
        "x_cp2k_section_geometry_optimization_step"
176
      ],
177
      "unit": "J"
178
    }, {
179
      "description": "Convergence criterium for the maximum force component of the current configuration.",
180
      "dtypeStr": "f",
181
      "name": "x_cp2k_optimization_gradient_convergence_limit",
182
183
      "shape": [],
      "superNames": [
184
185
186
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m^-1*J"
187
    }, {
188
189
190
191
      "description": "Whether there is convergence in max gradient. YES or NO.",
      "dtypeStr": "C",
      "name": "x_cp2k_optimization_max_gradient_convergence",
      "shape": [],
192
      "superNames": [
193
        "x_cp2k_section_geometry_optimization_step"
194
195
      ]
    }, {
196
197
198
      "description": "Max gradient for this optimization step.",
      "dtypeStr": "f",
      "name": "x_cp2k_optimization_max_gradient",
199
200
      "shape": [],
      "superNames": [
201
202
203
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m^-1*J"
204
    }, {
205
206
207
      "description": "Maximum step size for this optimization step.",
      "dtypeStr": "f",
      "name": "x_cp2k_optimization_max_step_size",
208
209
      "shape": [],
      "superNames": [
210
211
212
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m"
213
    }, {
214
      "description": "Optimization method for this step",
215
      "dtypeStr": "C",
216
      "name": "x_cp2k_optimization_method",
217
218
      "shape": [],
      "superNames": [
219
        "x_cp2k_section_geometry_optimization_step"
220
221
      ]
    }, {
222
      "description": "Whether there is convergence in rms gradient. YES or NO.",
223
      "dtypeStr": "C",
224
      "name": "x_cp2k_optimization_rms_gradient_convergence",
225
226
      "shape": [],
      "superNames": [
227
        "x_cp2k_section_geometry_optimization_step"
228
229
      ]
    }, {
230
      "description": "RMS gradient for this optimization step.",
231
      "dtypeStr": "f",
232
      "name": "x_cp2k_optimization_rms_gradient",
233
234
      "shape": [],
      "superNames": [
235
236
237
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m^-1*J"
238
    }, {
239
240
241
      "description": "Whether there is convergence in rms step size. YES or NO.",
      "dtypeStr": "C",
      "name": "x_cp2k_optimization_rms_step_size_convergence",
242
243
      "shape": [],
      "superNames": [
244
        "x_cp2k_section_geometry_optimization_step"
245
246
      ]
    }, {
247
      "description": "RMS step size for this optimization step.",
248
      "dtypeStr": "f",
249
      "name": "x_cp2k_optimization_rms_step_size",
250
251
      "shape": [],
      "superNames": [
252
253
254
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m"
255
    }, {
256
      "description": "Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.",
257
      "dtypeStr": "f",
258
      "name": "x_cp2k_optimization_step_size_convergence_limit",
259
260
      "shape": [],
      "superNames": [
261
262
263
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "m"
264
    }, {
265
      "description": "Whether there is convergence in step size. YES or NO.",
266
      "dtypeStr": "C",
267
      "name": "x_cp2k_optimization_step_size_convergence",
268
269
      "shape": [],
      "superNames": [
270
        "x_cp2k_section_geometry_optimization_step"
271
272
      ]
    }, {
273
      "description": "Time used for this optimization step.",
274
      "dtypeStr": "f",
275
      "name": "x_cp2k_optimization_used_time",
276
277
      "shape": [],
      "superNames": [
278
279
280
        "x_cp2k_section_geometry_optimization_step"
      ],
      "unit": "s"
281
    }, {
282
283
284
      "description": "Maximum angular momentum of orbital basis functions.",
      "dtypeStr": "i",
      "name": "x_cp2k_orbital_basis_functions",
285
286
      "shape": [],
      "superNames": [
287
        "x_cp2k_section_maximum_angular_momentum"
288
289
      ]
    }, {
290
      "description": "The name of the potential file.",
291
      "dtypeStr": "C",
292
      "name": "x_cp2k_potential_filename",
293
294
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
295
        "x_cp2k_section_global_settings"
296
297
      ]
    }, {
298
      "description": "The number of primitive Cartesian functions.",
299
      "dtypeStr": "i",
300
      "name": "x_cp2k_primitive_cartesian_functions",
301
302
      "shape": [],
      "superNames": [
303
        "x_cp2k_section_total_numbers"
304
305
      ]
    }, {
306
307
308
      "description": "Boolean indicating whether the quickstep SCF cycle converged or not.",
      "dtypeStr": "b",
      "name": "x_cp2k_quickstep_converged",
309
310
      "shape": [],
      "superNames": [
311
        "x_cp2k_section_quickstep_calculation"
312
313
      ]
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
      "description": "The DBCSR (Distributed Block Compressed Sparse Row) information.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_dbcsr",
      "superNames": [
        "settings_run"
      ]
    }, {
      "description": "Global settings for this calculation.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_global_settings",
      "superNames": [
        "settings_run"
      ]
    }, {
      "description": "The method name for this run.",
329
      "dtypeStr": "C",
Lauri Himanen's avatar
Lauri Himanen committed
330
      "name": "x_cp2k_method_name",
331
332
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
333
        "x_cp2k_section_global_settings"
334
335
      ]
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
336
      "description": "The name of the preferred FFT library.",
337
      "dtypeStr": "C",
Lauri Himanen's avatar
Lauri Himanen committed
338
      "name": "x_cp2k_preferred_fft_library",
339
340
      "shape": [],
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
341
        "x_cp2k_section_global_settings"
342
343
      ]
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
344
345
346
347
      "description": "The name of the preferred diagonalization library.",
      "dtypeStr": "C",
      "name": "x_cp2k_preferred_diagonalization_library",
      "shape": [],
348
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
349
        "x_cp2k_section_global_settings"
350
351
      ]
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
352
353
354
355
      "description": "The run type for this calculation.",
      "dtypeStr": "C",
      "name": "x_cp2k_run_type",
      "shape": [],
356
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
357
        "x_cp2k_section_global_settings"
358
359
      ]
    }, {
360
361
362
      "description": "Information for the energy re-evaluation at the end of an optimization procedure.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
363
      "superNames": [
364
        "x_cp2k_section_geometry_optimization"
365
366
      ]
    }, {
367
368
369
      "description": "Contains information about the geometry optimization process for every optimization step.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_geometry_optimization_step",
370
      "superNames": [
371
        "x_cp2k_section_geometry_optimization"
372
373
      ]
    }, {
374
375
376
      "description": "CP2K geometry optimization information.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_geometry_optimization",
377
      "superNames": [
378
        "section_frame_sequence"
379
380
      ]
    }, {
381
382
383
      "description": "Contains the maximum angular momentum values used in the calculation.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_maximum_angular_momentum",
384
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
385
        "x_cp2k_section_quickstep_settings"
386
387
      ]
    }, {
388
389
      "description": "Contains information about the software version used for this run.",
      "kindStr": "type_section",
Lauri Himanen's avatar
Lauri Himanen committed
390
      "name": "x_cp2k_section_program_information",
391
      "superNames": [
392
        "program_info"
393
      ]
Lauri Himanen's avatar
Lauri Himanen committed
394
395
396
397
398
399
400
401
    }, {
      "description": "The time when this program was compiled.",
      "dtypeStr": "C",
      "name": "x_cp2k_program_compilation_datetime",
      "shape": [],
      "superNames": [
        "x_cp2k_section_program_information"
      ]
402
    }, {
403
404
405
      "description": "Section for a CP2K QuickStep calculation.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_quickstep_calculation",
406
      "superNames": [
407
        "section_run"
408
409
      ]
    }, {
410
411
412
      "description": "Section for a CP2K QuickStep SCF iteration.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_scf_iteration",
413
      "superNames": [
414
        "x_cp2k_section_quickstep_calculation"
415
416
      ]
    }, {
417
418
419
      "description": "Contains information about the starting conditions for this run.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_startinformation",
420
      "superNames": [
421
        "program_info"
422
      ]
Lauri Himanen's avatar
Lauri Himanen committed
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
    }, {
      "description": "The starting time for this run.",
      "dtypeStr": "C",
      "name": "x_cp2k_start_time",
      "shape": [],
      "superNames": [
        "x_cp2k_section_startinformation"
      ]
    }, {
      "description": "The name of the host machine this calculation started on.",
      "dtypeStr": "C",
      "name": "x_cp2k_start_host",
      "shape": [],
      "superNames": [
        "x_cp2k_section_startinformation"
      ]
    }, {
      "description": "The name of the user that started this calculation.",
      "dtypeStr": "C",
      "name": "x_cp2k_start_user",
      "shape": [],
      "superNames": [
        "x_cp2k_section_startinformation"
      ]
    }, {
      "description": "The process id for this run.",
      "dtypeStr": "i",
      "name": "x_cp2k_start_id",
      "shape": [],
      "superNames": [
        "x_cp2k_section_startinformation"
      ]
    }, {
      "description": "The path where this calculation started.",
      "dtypeStr": "C",
      "name": "x_cp2k_start_path",
      "shape": [],
      "superNames": [
        "x_cp2k_section_startinformation"
      ]
463
    }, {
464
465
466
      "description": "Section for stress tensor information.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_stress_tensor",
467
      "superNames": [
468
        "x_cp2k_section_quickstep_calculation"
469
470
      ]
    }, {
471
      "description": "The total number of different entities in the calculation.",
472
      "kindStr": "type_section",
473
      "name": "x_cp2k_section_total_numbers",
474
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
475
        "x_cp2k_section_quickstep_settings"
476
477
      ]
    }, {
478
      "description": "The number of shell sets in the calculation.",
479
      "dtypeStr": "i",
480
      "name": "x_cp2k_shell_sets",
481
482
      "shape": [],
      "superNames": [
483
        "x_cp2k_section_total_numbers"
484
485
      ]
    }, {
486
      "description": "The number of shells.",
487
      "dtypeStr": "i",
488
      "name": "x_cp2k_shells",
489
490
      "shape": [],
      "superNames": [
491
        "x_cp2k_section_total_numbers"
492
493
      ]
    }, {
494
495
496
      "description": "The number of Spherical basis functions.",
      "dtypeStr": "i",
      "name": "x_cp2k_spherical_basis_functions",
497
498
      "shape": [],
      "superNames": [
499
        "x_cp2k_section_total_numbers"
500
501
      ]
    }, {
502
      "description": "The determinant of the stress tensor.",
503
      "dtypeStr": "f",
504
      "name": "x_cp2k_stress_tensor_determinant",
505
506
      "shape": [],
      "superNames": [
507
508
509
        "x_cp2k_section_stress_tensor"
      ],
      "unit": "Pa**3"
510
    }, {
511
      "description": "The eigenvalues of the stress tensor.",
512
      "dtypeStr": "f",
513
514
515
516
      "name": "x_cp2k_stress_tensor_eigenvalues",
      "shape": [
        3
      ],
517
      "superNames": [
518
519
520
        "x_cp2k_section_stress_tensor"
      ],
      "unit": "Pa"
521
    }, {
522
      "description": "The eigenvectors of the stress tensor.",
523
      "dtypeStr": "f",
524
525
526
527
528
      "name": "x_cp2k_stress_tensor_eigenvectors",
      "shape": [
        3,
        3
      ],
529
      "superNames": [
530
        "x_cp2k_section_stress_tensor"
531
532
      ]
    }, {
533
      "description": "1/3 of the trace of the stress tensor.",
534
      "dtypeStr": "f",
535
      "name": "x_cp2k_stress_tensor_one_third_of_trace",
536
537
      "shape": [],
      "superNames": [
538
539
540
        "x_cp2k_section_stress_tensor"
      ],
      "unit": "Pa"
541
    }, {
542
      "description": "A final value of the stress tensor in a Quickstep calculation",
543
      "dtypeStr": "f",
544
545
546
547
548
      "name": "x_cp2k_stress_tensor",
      "shape": [
        3,
        3
      ],
549
550
551
552
      "superNames": [
        "x_cp2k_section_stress_tensor"
      ],
      "units": "Pa"
Lauri Himanen's avatar
Lauri Himanen committed
553
    }, {
554
555
      "description": "The SVN revision number.",
      "dtypeStr": "i",
556
      "name": "x_cp2k_svn_revision",
557
      "shape": [],
Lauri Himanen's avatar
Lauri Himanen committed
558
      "superNames": [
Lauri Himanen's avatar
Lauri Himanen committed
559
        "x_cp2k_section_program_information"
Lauri Himanen's avatar
Lauri Himanen committed
560
      ]
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
    }, {
      "description": "The ensemble type in molecular dynamics.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_ensemble_type",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "CP2K Molecular Dynamics information.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_md",
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Settings for CP2K Molecular Dynamics.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_md_settings",
      "superNames": [
        "settings_molecular_dynamics"
      ]
    }, {
      "description": "Time step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_time_step",
      "superNames": [
        "x_cp2k_section_md_settings"
      ],
      "unit": "s"
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
591
      "description": "Thermostat target temperature.",
592
      "dtypeStr": "f",
Lauri Himanen's avatar
Lauri Himanen committed
593
      "name": "x_cp2k_md_target_temperature",
594
595
596
597
598
599
600
      "superNames": [
        "x_cp2k_section_md_settings"
      ],
      "unit": "K"
    }, {
      "description": "Target temperature tolerance.",
      "dtypeStr": "f",
Lauri Himanen's avatar
Lauri Himanen committed
601
      "name": "x_cp2k_md_target_temperature_tolerance",
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
      "superNames": [
        "x_cp2k_section_md_settings"
      ],
      "unit": "K"
    }, {
      "description": "The print frequency of molecular dynamics information in the CP2K output file.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_print_frequency",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Print frequency for the coordinate file.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_coordinates_print_frequency",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Name of the coordinate file.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_coordinates_filename",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Print frequency for the velocities file.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_velocities_print_frequency",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Name of the velocities file.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_velocities_filename",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Print frequency for the energies file.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_energies_print_frequency",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Name of the energies file.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_energies_filename",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Print frequency for the dump file.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_dump_print_frequency",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Name of the dump file.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_dump_filename",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Information from MD step.",
      "kindStr": "type_section",
      "name": "x_cp2k_section_md_step",
      "superNames": [
        "x_cp2k_section_md"
      ]
    }, {
      "description": "Instantaneous potential energy in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_potential_energy_instantaneous",
      "shape": [],
      "unit": "J",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average potential energy for an MD step. Averaged over this and the previous steps.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_potential_energy_average",
      "shape": [],
      "unit": "J",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous kinetic energy in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_kinetic_energy_instantaneous",
      "shape": [],
      "unit": "J",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average kinetic energy in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_kinetic_energy_average",
      "shape": [],
      "unit": "J",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous energy drift in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_energy_drift_instantaneous",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average kinetic energy in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_energy_drift_average",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous temperature in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_temperature_instantaneous",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average temperature in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_temperature_average",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
Lauri Himanen's avatar
Lauri Himanen committed
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
    }, {
      "description": "Instantaneous barostat temperature in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_barostat_temperature_instantaneous",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average barostat temperature in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_barostat_temperature_average",
      "shape": [],
      "unit": "K",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous pressure in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_pressure_instantaneous",
      "shape": [],
      "unit": "Pa",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average pressure in an MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_pressure_average",
      "shape": [],
      "unit": "Pa",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
    }, {
      "description": "Instantaneous CPU time for this step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cpu_time_instantaneous",
      "shape": [],
      "unit": "s",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average CPU time for this step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cpu_time_average",
      "shape": [],
      "unit": "s",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Simulation time for this step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_time",
      "shape": [],
      "unit": "s",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Conserved quantity for this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_conserved_quantity",
      "shape": [],
      "unit": "J",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
Lauri Himanen's avatar
Lauri Himanen committed
821
822
823
824
825
826
827
828
829
830
      "description": "Instantaneous cell volume in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_volume_instantaneous",
      "shape": [],
      "unit": "m^3",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell volume in an MD step.",
831
      "dtypeStr": "f",
Lauri Himanen's avatar
Lauri Himanen committed
832
      "name": "x_cp2k_md_volume_average",
833
834
835
836
837
      "shape": [],
      "unit": "m^3",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
Lauri Himanen's avatar
Lauri Himanen committed
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
    }, {
      "description": "Instantaneous cell vector a length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_a_instantaneous",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector a length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_a_average",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous cell vector b length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_b_instantaneous",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector b length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_b_average",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous cell vector c length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_c_instantaneous",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector c length in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_length_c_average",
      "shape": [],
      "unit": "m",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous cell vector a angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_a_instantaneous",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector a angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_a_average",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous cell vector b angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_b_instantaneous",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector b angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_b_average",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Instantaneous cell vector c angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_c_instantaneous",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Average cell vector c angle in this MD step.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_cell_angle_c_average",
      "shape": [],
      "unit": "rad",
      "superNames": [
        "x_cp2k_section_md_step"
      ]
    }, {
      "description": "Target pressure for the barostat.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_target_pressure",
      "shape": [],
      "unit": "Pa",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Barostat time constant.",
      "dtypeStr": "f",
      "name": "x_cp2k_md_barostat_time_constant",
      "shape": [],
      "unit": "s",
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Simulation cell print frequency.",
      "dtypeStr": "i",
      "name": "x_cp2k_md_simulation_cell_print_frequency",
      "shape": [],
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
    }, {
      "description": "Simulation cell filename.",
      "dtypeStr": "C",
      "name": "x_cp2k_md_simulation_cell_filename",
      "shape": [],
      "superNames": [
        "x_cp2k_section_md_settings"
      ]
Lauri Himanen's avatar
Lauri Himanen committed
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
    }, {
      "description": "DBCSR Multiplication driver",
      "dtypeStr": "C",
      "name": "x_cp2k_dbcsr_multiplication_driver",
      "shape": [],
      "superNames": [
        "x_cp2k_section_dbcsr"
      ]
    }, {
      "description": "DBCSR Multrec recursion limit",
      "dtypeStr": "i",
      "name": "x_cp2k_dbcsr_multrec_recursion_limit",
      "shape": [],
      "superNames": [
        "x_cp2k_section_dbcsr"
      ]
    }, {
      "description": "DBCSR Multiplication stack size.",
      "dtypeStr": "i",
      "name": "x_cp2k_dbcsr_multiplication_stack_size",
      "shape": [],