Hi, I'm using cp2k to compute MD trajectories with DFTB with two different system setups. On both systems I encountered the same error, yet they occured at different stages of the calculations System 1 worked fine when the calculations were started from scratch, but failed when I attempted to restart the system. However, if I use the restart file as the input file, the calculations work just fine. System 2 already tends to fail when starting from scratch, but casually works when the number of processors cp2k runs on is varied. Calculations that fail usually manage to compute the SCF Energy but then fail to calculate the forces (NaN in one or two colums, see appendiy). The program eventually exits with the following error: ***************************************************************************** *** 17:30:26 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 102 *** ***************************************************************************** My question now is: What are the roots of the problem and how do I get around it without having to try every possible combination of mpi, cp2k version and processor number. Many thanks in advance, best, Kristof The input and corresponding output files are as follows: (Complete outputs (input, output, coordinates etc... are attached) System 1: ======================================================================================== Input: &GLOBAL PROJECT gp-MD_235 WALLTIME 35500 #10h RUN_TYPE MD PRINT_LEVEL HIGH &END GLOBAL &EXT_RESTART RESTART_FILE_NAME gp-MD_235-1.restart &END EXT_RESTART &MOTION &CONSTRAINT &COLLECTIVE COLVAR 1 TARGET [angstrom] 2.35 INTERMOLECULAR TRUE &END COLLECTIVE &COLLECTIVE COLVAR 2 TARGET [angstrom] 2.35 INTERMOLECULAR TRUE &END COLLECTIVE &LAGRANGE_MULTIPLIERS FILENAME =gp-MD_235.lag &END LAGRANGE_MULTIPLIERS &END CONSTRAINT &MD ENSEMBLE NVT STEPS 1 TIMESTEP 0.5 TEMPERATURE 300.0 &THERMAL_REGION FORCE_RESCALING &DEFINE_REGION LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 TEMP_TOL 200 TEMPERATURE 300.0 &END DEFINE_REGION &END THERMAL_REGION &THERMOSTAT REGION GLOBAL TYPE CSVR &CSVR TIMECON=25.0 &END CSVR &END THERMOSTAT &END MD &PRINT &TRAJECTORY # SECTION_PARAMETERS LOW UNIT angstrom FORMAT XYZ &EACH MD 100 &END EACH &END TRAJECTORY &VELOCITIES # SECTION_PARAMETERS HIGH UNIT angstrom*fs^-1 FORMAT XYZ &EACH MD 10 &END EACH &END VELOCITIES &RESTART BACKUP_COPIES 0 &EACH MD 1 &END EACH &END RESTART &STRUCTURE_DATA DISTANCE 1 19 DISTANCE 2 17 FILENAME =gp-MD_235.dist &END STRUCTURE_DATA &END PRINT &END MOTION &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB DO_EWALD T SELF_CONSISTENT T DISPERSION F HB_SR_GAMMA F &PARAMETER PARAM_FILE_PATH /project/hydroqmd/karhan/DFTB_Potentials SK_FILE H H hh.spl SK_FILE O O oo_modi.spl SK_FILE H O ho_modi.spl SK_FILE O H oh_modi.spl SK_FILE H C hc.spl SK_FILE H N hn_modi.spl SK_FILE O C oc.spl SK_FILE O N on.spl SK_FILE C C cc.spl SK_FILE C H ch.spl SK_FILE C O co.spl SK_FILE C N cn.spl SK_FILE N N nn.spl SK_FILE N H nh_modi.spl SK_FILE N O no.spl SK_FILE N C nc.spl UFF_FORCE_FIELD ./uff_table &END PARAMETER &END DFTB EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 #0 &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 25.0E-6 MAX_SCF 30 #CHOLESKY OFF &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE STEPSIZE 0.125 &END OT &OUTER_SCF TYPE NONE OPTIMIZER NONE EPS_SCF 25.0E-6 MAX_SCF 25 &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 &EACH MD 10 QS_SCF 0 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD EWALD_TYPE SPME GMAX 64 64 64 O_SPLINE 8 &END EWALD &END POISSON &END DFT &SUBSYS &CELL ABC 50.0 50.0 50.0 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_NAME 235pm.xyz COORDINATE XYZ &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 19 &END DISTANCE &END COLVAR &COLVAR &DISTANCE ATOMS 2 17 &END DISTANCE &END COLVAR &END SUBSYS # STRESS_TENSOR ANALYTICAL &END FORCE_EVAL #EOF -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Restart file: &GLOBAL PRINT_LEVEL MEDIUM PROJECT_NAME gp-MD_235 RUN_TYPE MD WALLTIME 4.3200000000000000E+04 &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 140000 TIMESTEP 4.9999999999999994E-01 STEP_START_VAL 24429 TIME_START_VAL 1.2214500000006783E+04 ECONS_START_VAL -4.2053706025519297E+01 TEMPERATURE 3.0000000000000000E+02 &THERMOSTAT TYPE CSVR REGION GLOBAL &CSVR TIMECON 2.4999999999999996E+01 &THERMOSTAT_ENERGY -2.9219349520992220E-02 &END THERMOSTAT_ENERGY &RNG_INIT Wiener process for Thermostat # 1 1 F T F 1.4628890444211335E+00 3475418064.0 1716988953.0 4215312644.0 914178388.0 2784134980.0 1923055373.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 &END RNG_INIT &END CSVR &END THERMOSTAT &AVERAGES T &RESTART_AVERAGES ITIMES_START 1 AVECPU 1.4739436735028089E+00 AVEHUGONIOT 0.0000000000000000E+00 AVETEMP_BARO 0.0000000000000000E+00 AVEPOT -4.2136485328389085E+01 AVEKIN 4.1852645851588807E-02 AVETEMP 3.0036373880890966E+02 AVEKIN_QM 0.0000000000000000E+00 AVETEMP_QM 0.0000000000000000E+00 AVEVOL 8.4354182288623450E+05 AVECELL_A 9.4486306644281925E+01 AVECELL_B 9.4486306644281925E+01 AVECELL_C 9.4486306644281925E+01 AVEALPHA 9.0000000000000028E+01 AVEBETA 9.0000000000000028E+01 AVEGAMMA 9.0000000000000028E+01 AVE_ECONS -6.7503303929371612E+01 AVE_PRESS 0.0000000000000000E+00 AVE_PXX 0.0000000000000000E+00 &END RESTART_AVERAGES &END AVERAGES &THERMAL_REGION FORCE_RESCALING T &DEFINE_REGION LIST 1 2 3 4 5 6 7 \ 8 9 10 11 12 13 14 15 \ 16 17 18 19 20 21 22 23 \ 24 25 26 27 28 29 30 31 TEMPERATURE 3.0000000000000000E+02 TEMP_TOL 1.5000000000000000E+02 &END DEFINE_REGION &END THERMAL_REGION &END MD &CONSTRAINT &COLLECTIVE COLVAR 1 INTERMOLECULAR T TARGET 4.4408564122812608E+00 &END COLLECTIVE &COLLECTIVE COLVAR 2 INTERMOLECULAR T TARGET 4.4408564122812608E+00 &END COLLECTIVE &LAGRANGE_MULTIPLIERS SILENT FILENAME =gp-MD_235.lag &END LAGRANGE_MULTIPLIERS &END CONSTRAINT &PRINT &TRAJECTORY SILENT UNIT angstrom FORMAT XMOL &EACH MD 100 &END EACH &END TRAJECTORY &VELOCITIES SILENT UNIT angstrom*fs^-1 FORMAT XMOL &EACH MD 10 &END EACH &END VELOCITIES &STRUCTURE_DATA SILENT FILENAME =gp-MD_235.dist DISTANCE 1 19 DISTANCE 2 17 &END STRUCTURE_DATA &RESTART SILENT BACKUP_COPIES 0 &EACH MD 1 &END EACH &END RESTART &END PRINT &END MOTION &FORCE_EVAL &DFT &SCF MAX_SCF 30 EPS_SCF 2.5000000000000001E-05 SCF_GUESS ATOMIC &OT T MINIMIZER DIIS STEPSIZE 1.2500000000000000E-01 PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF T TYPE NONE OPTIMIZER NONE EPS_SCF 2.5000000000000001E-05 MAX_SCF 25 &END OUTER_SCF &PRINT &RESTART SILENT BACKUP_COPIES 0 &EACH QS_SCF 0 MD 10 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &QS EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION F HB_SR_GAMMA F &PARAMETER SK_FILE H H hh.spl SK_FILE O O oo_modi.spl SK_FILE H O ho_modi.spl SK_FILE O H oh_modi.spl SK_FILE H C hc.spl SK_FILE H N hn_modi.spl SK_FILE O C oc.spl SK_FILE O N on.spl SK_FILE C C cc.spl SK_FILE C H ch.spl SK_FILE C O co.spl SK_FILE C N cn.spl SK_FILE N N nn.spl SK_FILE N H nh_modi.spl SK_FILE N O no.spl SK_FILE N C nc.spl PARAM_FILE_PATH /project/hydroqmd/karhan/DFTB_Potentials UFF_FORCE_FIELD ./uff_table &END PARAMETER &END DFTB &END QS &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &EWALD EWALD_TYPE SPME GMAX 64 64 64 O_SPLINE 8 &END EWALD &END POISSON &END DFT &SUBSYS &CELL A 5.0000000000000007E+01 0.0000000000000000E+00 0.0000000000000000E+00 B 0.0000000000000000E+00 5.0000000000000007E+01 0.0000000000000000E+00 C 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000000007E+01 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD N 6.4863600238239014E+00 7.9452958208669209E+00 4.3811519133811743E+00 N 6.4817443214184456E+00 8.9492944923911804E+00 5.1875003519654053E+00 C 7.3702837323744204E+00 8.3510844411529881E+00 3.2750189875670945E+00 O 7.5914884553446536E+00 7.5835865377744716E+00 2.3256436134573133E+00 O 7.8038432189815330E+00 9.6470615445280590E+00 3.2957387593786471E+00 C 5.2966361697764661E+00 8.7635096279154379E+00 6.0879785246984985E+00 O 5.4223103070358940E+00 8.3471836533820483E+00 7.2429722983093150E+00 O 4.2278284203415577E+00 9.2217842226229418E+00 5.4727761414753395E+00 C 8.5774950357864572E+00 9.8758032619614511E+00 2.1602958118292794E+00 H 9.4259446563875855E+00 1.0544105803141415E+01 2.3020923828630799E+00 H 8.1150524307825567E+00 1.0491990498402613E+01 1.3437395214263403E+00 H 8.9608537662464833E+00 8.9046038681123481E+00 1.6995822382638803E+00 C 3.1572303067817855E+00 9.5591918465029320E+00 6.4124664969969984E+00 H 3.5101533861302410E+00 1.0371862975053077E+01 7.0695470825594260E+00 H 2.8793773250950592E+00 8.6659415560324664E+00 7.0375952252716747E+00 H 2.3010145326258247E+00 9.9018010376686654E+00 5.7747120599502626E+00 C 8.1571839790278489E+00 8.0737143833624909E+00 6.5834813125921672E+00 H 7.0804373019682068E+00 6.3867362620413433E+00 5.5610965902309095E+00 C 8.0285215871959164E+00 6.8217807256907399E+00 5.7529943357120761E+00 C 9.5729117672058504E+00 8.6453887469255992E+00 6.2694870647359746E+00 H 9.8659076182145640E+00 9.6776331319193289E+00 6.5669459277751256E+00 C 9.3137787937986936E+00 6.7800703415764216E+00 4.9940195489849764E+00 H 9.3676542064073907E+00 6.0942922775424213E+00 4.1601291463034489E+00 C 9.2509797486619867E+00 6.2135605638778060E+00 6.4020780348033890E+00 H 9.4451128627729837E+00 5.2291382672941307E+00 6.8717049552367095E+00 C 9.4897728798682515E+00 7.5067645805415495E+00 7.2050860086035522E+00 H 9.5955395563849191E+00 7.5857485813431413E+00 8.2587574870627787E+00 C 9.9900742917113714E+00 8.1512651643818295E+00 4.9369522860695945E+00 H 1.1079527194924999E+01 7.9551265322224332E+00 5.1201021184562912E+00 H 9.8822230615353863E+00 8.9468996329368746E+00 4.1833081884005665E+00 H 7.4943003234676606E+00 8.4957468855948886E+00 7.3459272740077433E+00 &END COORD &VELOCITY -5.4464047916049728E-05 5.0701275473243078E-04 1.4865379449609364E-04 -2.5290376227568389E-04 -6.4696131246640650E-05 2.1161162407736534E-04 -1.8241501200286838E-04 1.2759423849687172E-04 -6.7863000610037314E-05 1.2348408062068245E-04 -1.1159317965976608E-04 3.8602275835755695E-04 -2.9568145976398378E-06 -1.9173940006441157E-04 -2.2988677664155545E-05 -4.9213361144708140E-04 2.4215013200921623E-04 2.2059691338757742E-04 2.9064396154276256E-04 3.6459206560567002E-05 -2.7442762707431011E-04 -7.4568861262718406E-05 1.2270009700022567E-04 -6.0263619973598273E-05 2.2360259562425642E-04 -3.6439199948875195E-04 4.3194237040178817E-04 5.6144050914807913E-04 4.4836098159556440E-04 -7.3570131818170023E-04 -1.3338709004666704E-03 -6.9848566396243870E-05 -3.2486777962354693E-04 -1.4464022629033903E-03 5.4936251424604371E-04 -1.9611387623248338E-03 2.1582183658771460E-04 -9.0834591612543939E-05 6.8509521953965622E-05 5.3956123275813528E-04 2.0282001400137180E-04 5.3224662655143923E-05 -2.8823764910735500E-04 -5.2237448542059243E-04 -7.4690506308711026E-04 5.5441385132571860E-04 -5.7731293914302644E-04 8.9177860285717843E-04 7.7623745111323714E-05 -6.6421453571909150E-05 -1.8616568620008554E-04 5.5637524505931693E-04 3.3141700409184397E-04 -8.2971829406330361E-05 -2.4024192521236612E-04 -1.7357121282885130E-04 -1.9988977845039241E-04 4.3204225595278090E-05 3.7231299827716543E-06 -3.3443532870428591E-04 -3.3120349640486542E-04 1.8874642836182542E-04 -6.0979211559954399E-04 -1.0888136750200859E-04 -1.7706813569056033E-04 4.2035601936126370E-05 -9.9251102207241352E-04 1.1633550850525009E-04 -2.0490479674692042E-03 -4.4669392430647584E-05 -2.4628486416057295E-04 -9.6711968393699461E-05 1.2314151225628295E-03 1.0861563982543529E-03 -6.6449228186268947E-04 2.3112571564821251E-05 2.4241699421019363E-04 -7.9311927159056446E-06 -1.5846131258884669E-03 1.1692160493469968E-04 5.3410311720093859E-04 5.8908914332580521E-04 1.2461706608152737E-04 1.3525499103248984E-04 -1.0570722959344367E-03 -1.0959582962172501E-04 -6.8061819778573020E-04 8.5893117056819971E-04 8.3215539155862285E-05 -3.9538049723051189E-04 4.1943881318544835E-04 -1.1971583367067248E-03 1.2518734284727793E-03 &END VELOCITY &TOPOLOGY COORD_FILE_NAME 235pm.xyz COORD_FILE_FORMAT XYZ NUMBER_OF_ATOMS 31 MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 19 &END DISTANCE &END COLVAR &COLVAR &DISTANCE ATOMS 2 17 &END DISTANCE &END COLVAR &END SUBSYS &END FORCE_EVAL #EOF ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Output: [...] *** SCF run converged in 7 steps *** Core Hamiltonian energy: -43.37182167916384 Repulsive potential energy: 1.17589868046140 Electronic energy: 0.06298606193450 Dispersion energy: 0.00000000000000 Total energy: -42.13293693676793 outer SCF iter = 2 RMS gradient = 0.24E-04 energy = -42.1329369368 outer SCF loop converged in 2 iterations or 37 steps Repulsive pair potential energy: 1.1758986805 Zeroth order Hamiltonian energy: -43.3718318718 Charge fluctuation energy: 0.0629956753 London dispersion energy: 0.0000000000 FORCES [a.u.] Atom Kind Component X Y Z 1 1 all_potential -0.273151 -0.835888 -0.227235 1 1 overlap 0.188408 0.462566 0.107691 1 1 overlap_admm 0.000000 0.000000 0.000000 1 1 rho_elec NaN NaN 0.010310 1 1 repulsive 0.069008 0.319909 0.142989 1 1 dispersion 0.000000 0.000000 0.000000 1 1 total NaN NaN 0.033756 [...] Sum of total NaN NaN -0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -42.132937515994506 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z 1 1 N NaN NaN -0.03375607 2 1 N NaN NaN 0.01464264 3 2 C NaN NaN -0.02850964 4 3 O NaN NaN 0.03379040 5 3 O NaN NaN -0.00238376 [...] SUM OF ATOMIC FORCES NaN NaN 0.00000000 NaN MD_ENERGIES| Initialization proceeding ******************************** GO CP2K GO! ********************************** INITIAL POTENTIAL ENERGY[hartree] = -0.421329375160E+02 INITIAL KINETIC ENERGY[hartree] = 0.441770740388E-01 INITIAL TEMPERATURE[K] = 317.045 INITIAL VOLUME[bohr^3] = 0.843541822886E+06 INITIAL CELL LNTHS[bohr] = 0.9448631E+02 0.9448631E+02 0.9448631E+02 INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 ******************************** GO CP2K GO! ********************************** SHAKE_INFO| External Shake Nr. Iterations: 1 Max. Err.: 0.000000000 DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 0 Total number of matrix elements: 0 Average number of particle pairs: 0 Maximum number of particle pairs: 0 Average number of matrix element: 0 Maximum number of matrix elements: 0 Number of electrons: 92 Number of occupied orbitals: 46 Number of molecular orbitals: 46 Number of orbital functions: 82 Number of independent orbital functions: 82 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 ***************************************************************************** *** 17:30:26 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 102 *** ***************************************************************************** ===== Routine Calling Stack ===== 11 cp_fm_cholesky_decompose 10 make_basis_sm 9 qs_env_reorthogonalize_vectors 8 wfi_extrapolate 7 scf_env_initial_rho_setup 6 init_scf_run 5 qs_energies_scf 4 qs_forces 3 velocity_verlet 2 qs_mol_dyn_low 1 CP2K #EOF =========================================================== System 2: =========================================================== Input: &GLOBAL PROJECT iw-T_290 WALLTIME 7000 #sec RUN_TYPE MD PRINT_LEVEL HIGH &END GLOBAL @SET RE-START 0 #&EXT_RESTART # RESTART_FILE_NAME iw-MD_290-1.restart # @SET RE-START 1 #&END EXT_RESTART &MOTION &CONSTRAINT &COLLECTIVE COLVAR 1 TARGET [angstrom] 2.9 INTERMOLECULAR TRUE &END COLLECTIVE &COLLECTIVE COLVAR 2 TARGET [angstrom] 2.9 INTERMOLECULAR TRUE &END COLLECTIVE &LAGRANGE_MULTIPLIERS FILENAME =iw-MD_290.lag &END LAGRANGE_MULTIPLIERS &END CONSTRAINT &MD ENSEMBLE NVT STEPS 050 TIMESTEP 0.5 TEMPERATURE 300.0 &THERMAL_REGION FORCE_RESCALING &DEFINE_REGION LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 LIST 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 LIST 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 LIST 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 LIST 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 LIST 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 LIST 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 TEMP_TOL 150 TEMPERATURE 300.0 &END DEFINE_REGION &END THERMAL_REGION &THERMOSTAT REGION GLOBAL TYPE CSVR &CSVR TIMECON 25.0 &END CSVR &END THERMOSTAT &END MD &PRINT &TRAJECTORY # SECTION_PARAMETERS LOW UNIT angstrom FORMAT XYZ &EACH MD 500 &END EACH &END TRAJECTORY &VELOCITIES # SECTION_PARAMETERS HIGH UNIT angstrom*fs^-1 FORMAT XYZ &EACH MD 10 &END EACH &END VELOCITIES &RESTART BACKUP_COPIES 0 &EACH MD 1 &END EACH &END RESTART &STRUCTURE_DATA DISTANCE 601 619 DISTANCE 602 617 FILENAME =iw-MD_290.dist &END STRUCTURE_DATA &END PRINT &END MOTION &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB DO_EWALD T SELF_CONSISTENT T DISPERSION F HB_SR_GAMMA F &PARAMETER PARAM_FILE_PATH /project/hydroqmd/karhan/DFTB_Potentials SK_FILE H H hh.spl SK_FILE O O oo_modi.spl SK_FILE H O ho_modi.spl SK_FILE O H oh_modi.spl SK_FILE H C hc.spl SK_FILE H N hn_modi.spl SK_FILE O C oc.spl SK_FILE O N on.spl SK_FILE C C cc.spl SK_FILE C H ch.spl SK_FILE C O co.spl SK_FILE C N cn.spl SK_FILE N N nn.spl SK_FILE N H nh_modi.spl SK_FILE N O no.spl SK_FILE N C nc.spl UFF_FORCE_FIELD ./uff_table &END PARAMETER &END DFTB EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 #0 &END QS &SCF @IF ${RE-START} == 1 SCF_GUESS ATOMIC @ENDIF @IF ${RE-START} /= 1 SCF_GUESS ATOMIC @ENDIF EPS_SCF 25.0E-6 MAX_SCF 30 &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE STEPSIZE 0.125 &END OT &OUTER_SCF TYPE NONE OPTIMIZER NONE EPS_SCF 25.0E-6 MAX_SCF 25 &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD EWALD_TYPE SPME GMAX 22 22 22 O_SPLINE 8 &END EWALD &END POISSON &END DFT &SUBSYS &CELL ABC 18.5 18.5 18.5 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_NAME 290pm.xyz COORDINATE XYZ &END TOPOLOGY &COLVAR &DISTANCE ATOMS 601 619 &END DISTANCE &END COLVAR &COLVAR &DISTANCE ATOMS 602 617 &END DISTANCE &END COLVAR &END SUBSYS # STRESS_TENSOR ANALYTICAL &END FORCE_EVAL #EOF ---------------------------------------------------------------------------------- Output: [...] *** SCF run converged in 7 steps *** Core Hamiltonian energy: -870.20346624911110 Repulsive potential energy: 14.53194654350423 Electronic energy: 4.55640608012233 Dispersion energy: 0.00000000000000 Total energy: -851.11511362548458 outer SCF iter = 2 RMS gradient = 0.20E-04 energy = -851.1151136255 outer SCF loop converged in 2 iterations or 37 steps Repulsive pair potential energy: 14.5319465435 Zeroth order Hamiltonian energy: -870.2041392509 Charge fluctuation energy: 4.5568602523 London dispersion energy: 0.0000000000 FORCES [a.u.] Atom Kind Component X Y Z 1 1 all_potential -0.266485 0.249637 -0.056982 1 1 overlap 0.153856 -0.126249 0.036563 1 1 overlap_admm 0.000000 0.000000 0.000000 1 1 rho_elec NaN NaN 0.001861 1 1 repulsive 0.094985 -0.103863 0.015790 1 1 dispersion 0.000000 0.000000 0.000000 1 1 total NaN NaN -0.002769 [...] Sum of total NaN NaN -0.000010 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -851.115332455143744 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z 1 1 H NaN NaN 0.00276854 2 1 H NaN NaN 0.00557624 3 2 O NaN NaN -0.00447146 4 1 H NaN NaN -0.00613486 5 1 H NaN NaN -0.01651623 [...] SUM OF ATOMIC FORCES NaN NaN 0.00000956 NaN MD_ENERGIES| Initialization proceeding ******************************** GO CP2K GO! ********************************** INITIAL POTENTIAL ENERGY[hartree] = -0.851115332455E+03 INITIAL KINETIC ENERGY[hartree] = 0.899217216726E+00 INITIAL TEMPERATURE[K] = 300.794 INITIAL VOLUME[bohr^3] = 0.427279239547E+05 INITIAL CELL LNTHS[bohr] = 0.3495993E+02 0.3495993E+02 0.3495993E+02 INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 ******************************** GO CP2K GO! ********************************** *** 11:26:41 WARNING in md_energies:md_write_output The print_key *** *** MD%PRINT%TEMP_KIND has been activated but the calculation of the *** *** temperature per kind has not been requested. Please switch on the *** *** keyword MD%TEMP_KIND. md_energies.F line 506 *** SHAKE_INFO| External Shake Nr. Iterations: 1 Max. Err.: 0.000000000 DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 0 Total number of matrix elements: 0 Average number of particle pairs: 0 Maximum number of particle pairs: 0 Average number of matrix element: 0 Maximum number of matrix elements: 0 Number of electrons: 1692 Number of occupied orbitals: 846 Number of molecular orbitals: 846 Number of orbital functions: 1282 Number of independent orbital functions: 1282 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 ***************************************************************************** *** 11:26:41 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 102 *** ***************************************************************************** ===== Routine Calling Stack ===== 11 cp_fm_cholesky_decompose 10 make_basis_sm 9 qs_env_reorthogonalize_vectors 8 wfi_extrapolate 7 scf_env_initial_rho_setup 6 init_scf_run 5 qs_energies_scf 4 qs_forces 3 velocity_verlet 2 qs_mol_dyn_low 1 CP2K #EOF =========================================