Pavlo Solntsev
pavlo.solntsev@gmail.com
-Pavlo.
On Sat Sep 27 '14 3:19am, alex wrote
------------------------------------
>Hello experienced ffly users and developers,
>I have encountered an (insolvable) problem when tried to sort my orbitals with J/IORDER. The details make the letter slightly longer as an average posts but should give the details.
>The goal of sorting is to get the sequence of orbitals:
>| 32 | 30 | 104 | 123 | 119 | 477 | 475 | orbital_id
>|116 | 117 | 118 | 119 | 120 | 121 | 122 | position
>Trivial, right? I've started with direct approach:
>The input:
> $GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
> JORDER(1)=-32 JORDER(2)=-30 JORDER(3)=-104 JORDER(4)=-122
> JORDER(5)=-119 JORDER(6)=-477 JORDER(7)=-475
> IORDER(116)=-1 IORDER(117)=-2 IORDER(118)=-3 IORDER(119)=-4
> IORDER(120)=-5 IORDER(121)=-6 IORDER(122)=-7
> $END
>But...
>The output:
>-----------------------------CITATION-------------------------------------------
> 495. BD*( 1) O 38- H 42 0.00546
> 496. BD*( 1) O 39- H 46 0.00323
> 497. BD*( 1) O 40- H 48 0.00793
> -------------------------------
> Total Lewis 90.94616 ( 98.9065%)
> Valence non-Lewis 0.84649 ( 0.9206%)
> Rydberg non-Lewis 0.15902 ( 0.1729%)
> -------------------------------
> Total unit 6 91.95167 (100.0000%)
> Charge unit 6 0.04833
> ......END OF NBO ANALYSIS......
> TIMING STATISTICS ON NODE 0:
> CPU TIME: STEP = 33.88 , TOTAL = 58877.8 SECONDS ( 981.3 MIN)
> WALL CLOCK TIME: STEP = 33.89 , TOTAL = 58409.0 SECONDS ( 973.5 MIN)
> CPU UTILIZATION: STEP = 99.96%, TOTAL = 100.80%
> AN INPUT FILE FOR -PLTORB- HAS BEEN PUNCHED.
> AN INPUT FILE FOR -MOLPLT- HAS BEEN PUNCHED.
> OVERALL TIMING STATISTICS:
> GLOBAL CPU TIME ELAPSED = 919043.2 SECONDS ( 15317.4 MIN)
> NODE 0 WALL CLOCK TIME = 58409.0 SECONDS ( 973.5 MIN)
> JOB CPU UTILIZATION: TOTAL = 1573.46%, PER NODE AVERAGE = 98.34%
> 7058801 WORDS OF DYNAMIC MEMORY USED
> 4296506 BYTES OF HEAP MEMORY USED, 310536 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED NORMALLY 2:30:17 26-SEP-2014
>--------------------------END OF CITATION--------------------------------------
>Hmm, something is wrong... but what was that??? Maybe the J/IORDER scheme doesn't work for nontrivial rearrangements?
>If so lets try to order orbitals through IORDER only
>The input:
> $GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
> IORDER(116)=-32 IORDER(117)=-30 IORDER(118)=-104
> IORDER(119)=123,119,120,121,122
> IORDER(121)=-477 IORDER(122)=-475
> $END
>However,
>The output:
>-----------------------------CITATION-------------------------------------------
> CONDITION NUMBER OF OVERLAP MATRIX IS: 3.70060515E+00
> **** ERROR, ORBITAL 120 IS MISSING FROM REORDERING INSTRUCTIONS
> 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 29 117 31 116 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
> 101 102 103 118 105 106 107 108 109 110 111 112 113 114 115 32 30 104 123 119 477 475 122 124 125
> 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
> 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
> 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
> 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
> 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 122
> 476 121 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497
> SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
> PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
> E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
> BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
> ARE TRYING TO DO EXCITED STATE H ATOMS. IN SUCH A
> CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.
> ADDRESS 0x0913C685 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
> TIMING STATISTICS ON NODE 0:
> CPU TIME: STEP = 0.90 , TOTAL = 4.1 SECONDS ( 0.1 MIN)
> WALL CLOCK TIME: STEP = 1.18 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
> CPU UTILIZATION: STEP = 76.03%, TOTAL = 97.98%
> 4141514 WORDS OF DYNAMIC MEMORY USED
> 4137453 BYTES OF HEAP MEMORY USED, 185302 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 16:20:48 26-SEP-2014
>--------------------------END OF CITATION--------------------------------------
>Hmm, sorting of the active space is fine but # 120 is really lost. Maybe the order of the instructions shouldn't be mixed?
>The input:
> $GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
> IORDER(116)=-32 IORDER(117)=-30 IORDER(118)=-104
> IORDER(120)=-477 IORDER(122)=-475
> IORDER(119)=123,119,120,477,475
> $END
>The output:
>-----------------------------CITATION-------------------------------------------
> CONDITION NUMBER OF OVERLAP MATRIX IS: 3.70060515E+00
> **** ERROR, ORBITAL 121 IS MISSING FROM REORDERING INSTRUCTIONS
> 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 29 117 31 116 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
> 101 102 103 118 105 106 107 108 109 110 111 112 113 114 115 32 30 104 123 119 120 477 475 124 125
> 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
> 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
> 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
> 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
> SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
> PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
> E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
> BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
> ARE TRYING TO DO EXCITED STATE H ATOMS. IN SUCH A
> CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.
> ADDRESS 0x0913C685 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
> TIMING STATISTICS ON NODE 0:
> CPU TIME: STEP = 0.67 , TOTAL = 2.9 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.99 , TOTAL = 3.0 SECONDS ( 0.1 MIN)
> CPU UTILIZATION: STEP = 68.01%, TOTAL = 96.64%
> 4141514 WORDS OF DYNAMIC MEMORY USED
> 4137453 BYTES OF HEAP MEMORY USED, 185302 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 16:25:01 26-SEP-2014
>--------------------------END OF CITATION--------------------------------------
>Nope, I am giving up here because it looks like ffly doesn't care about the order of the sorting instructions which makes the task unsolvable other as enumeration things in 119-477 row. I didn't tried this way because it is not very positive experience. Moreover there should be a limit of ordering instructions which can be easily exceeded if approach the problem in 'ENUMERATION' way.
>So maybe one can help with the sorting? Any ideas of how to carry it out?
>Thanks,
>Alex