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Merged
Hsuchein merged 1 commit into from
Feb 6, 2026
Merged

irc debug #26

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249 changes: 155 additions & 94 deletions example/irc/eulerpc/inp1.out
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511 changes: 350 additions & 161 deletions example/irc/eulerpc/inp1_backward.xyz
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484 changes: 287 additions & 197 deletions example/irc/eulerpc/inp1_forward.xyz
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997 changes: 638 additions & 359 deletions example/irc/eulerpc/inp1_full.xyz
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263 changes: 167 additions & 96 deletions example/irc/gs/inp1.out
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529 changes: 350 additions & 179 deletions example/irc/gs/inp1_backward.xyz
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529 changes: 341 additions & 188 deletions example/irc/gs/inp1_forward.xyz
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1,060 changes: 692 additions & 368 deletions example/irc/gs/inp1_full.xyz
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233 changes: 143 additions & 90 deletions example/irc/hpc/inp1.out
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Original file line number Diff line number Diff line change
Expand Up @@ -29,33 +29,44 @@ device : gpu0
Coordinates
**********************************************************************

[INFO] HPC-IRC: Selected negative eigenmode #1 with λ = -6.127133e-01 (MW basis)
[INFO] HPC-IRC: Selected negative eigenmode #1 with λ = -6.112941e-01 (MW basis)

*************************************************************
* FORWARD HPC-IRC *
*************************************************************

Iteration E(Eh) dE(kcal/mol) max(|G|) RMS(G)
Convergence thresholds 0.002850 0.001900
0 -29.608282 -0.583712 0.027320 0.010805
1 -29.615045 -4.827660 0.054176 0.023862
2 -29.623540 -10.158401 0.067564 0.026107
3 -29.632126 -15.546331 0.080068 0.028554
4 -29.640244 -20.640306 0.078364 0.028084
5 -29.647359 -25.104853 0.072363 0.026492
6 -29.653684 -29.074406 0.062492 0.023873
7 -29.658903 -32.349077 0.047453 0.019871
8 -29.663182 -35.034136 0.041711 0.016540
9 -29.666796 -37.301960 0.037104 0.014229
10 -29.669964 -39.289771 0.031727 0.012166
11 -29.672648 -40.973920 0.026482 0.010179
12 -29.674912 -42.394944 0.020846 0.008082
13 -29.676724 -43.531689 0.014268 0.006112
14 -29.678032 -44.352599 0.016632 0.006090
15 -29.679042 -44.986599 0.014024 0.004927
16 -29.679699 -45.398690 0.012391 0.004670
17 -29.680184 -45.703118 0.008265 0.003803
18 -29.680271 -45.757483 0.002560 0.001384
0 -29.607559 -0.130441 0.010456 0.004570
1 -29.608879 -0.958626 0.022179 0.010811
2 -29.611039 -2.313895 0.035595 0.016797
3 -29.614313 -4.368151 0.055135 0.024415
4 -29.618882 -7.235248 0.070563 0.031538
5 -29.624492 -10.755915 0.086538 0.038258
6 -29.631193 -14.960982 0.106223 0.044875
7 -29.638664 -19.648822 0.112620 0.047451
8 -29.645979 -24.239284 0.105818 0.046491
9 -29.652887 -28.574241 0.101901 0.045483
10 -29.659391 -32.655590 0.102850 0.043691
11 -29.665453 -36.459460 0.100726 0.041727
12 -29.671164 -40.043132 0.095996 0.039659
13 -29.676513 -43.399686 0.089894 0.036679
14 -29.681172 -46.323167 0.082219 0.033023
15 -29.685284 -48.903639 0.076567 0.029460
16 -29.688864 -51.149854 0.072406 0.026159
17 -29.692005 -53.121124 0.068483 0.023221
18 -29.694785 -54.865566 0.065200 0.020896
19 -29.697249 -56.411476 0.061789 0.019113
20 -29.699478 -57.810403 0.057245 0.017441
21 -29.701496 -59.076580 0.052049 0.015797
22 -29.703320 -60.221162 0.047212 0.014323
23 -29.705014 -61.284121 0.042210 0.012837
24 -29.706534 -62.238015 0.036113 0.011055
25 -29.707822 -63.045984 0.029057 0.008954
26 -29.708830 -63.678478 0.021582 0.006743
27 -29.709510 -64.105409 0.013542 0.005076
28 -29.709871 -64.332199 0.012615 0.003788
29 -29.709985 -64.403189 0.002386 0.001000

*************************************************
*** THE HPC-IRC HAS CONVERGED ***
Expand All @@ -68,25 +79,41 @@ Convergence thresholds 0.002850 0.001900

Iteration E(Eh) dE(kcal/mol) max(|G|) RMS(G)
Convergence thresholds 0.002850 0.001900
0 -29.608021 -0.419955 0.016047 0.007877
1 -29.611968 -2.897121 0.041205 0.019523
2 -29.620047 -7.966457 0.073453 0.033045
3 -29.632019 -15.478848 0.108031 0.045548
4 -29.646018 -24.263877 0.105661 0.046514
5 -29.658803 -32.286409 0.102736 0.043903
6 -29.670055 -39.346847 0.096867 0.040176
7 -29.679737 -45.422319 0.084446 0.034219
8 -29.687370 -50.212585 0.074761 0.027579
9 -29.693307 -53.938106 0.067349 0.022071
10 -29.698030 -56.901710 0.060736 0.018526
11 -29.701908 -59.335218 0.051257 0.015439
12 -29.705214 -61.409971 0.041759 0.012553
13 -29.707848 -63.062796 0.028829 0.008774
14 -29.709310 -63.979942 0.017419 0.006996
15 -29.709576 -64.146570 0.012159 0.004325
16 -29.709619 -64.173856 0.026329 0.009827
17 -29.709969 -64.393296 0.003944 0.001923
18 -29.709984 -64.402964 0.002716 0.000912
0 -29.607604 -0.158502 0.014370 0.005674
1 -29.609712 -1.481465 0.041361 0.016855
2 -29.613528 -3.876084 0.051464 0.022817
3 -29.617989 -6.675379 0.059657 0.024683
4 -29.622478 -9.491795 0.066197 0.025846
5 -29.626987 -12.321714 0.073465 0.027181
6 -29.631543 -15.180516 0.080175 0.028511
7 -29.636027 -17.994090 0.080674 0.028549
8 -29.640231 -20.631993 0.078797 0.028080
9 -29.644122 -23.074048 0.075395 0.027211
10 -29.647777 -25.367652 0.072371 0.026302
11 -29.651205 -27.518753 0.068074 0.025124
12 -29.654330 -29.479250 0.061331 0.023354
13 -29.657132 -31.237672 0.053344 0.021199
14 -29.659668 -32.829372 0.045921 0.019131
15 -29.661955 -34.264187 0.042132 0.017346
16 -29.664022 -35.561165 0.039987 0.015922
17 -29.665931 -36.758904 0.037605 0.014699
18 -29.667706 -37.872825 0.035060 0.013613
19 -29.669357 -38.908958 0.032521 0.012574
20 -29.670880 -39.864909 0.029976 0.011556
21 -29.672280 -40.743418 0.027386 0.010525
22 -29.673565 -41.549311 0.024644 0.009447
23 -29.674718 -42.273217 0.021800 0.008373
24 -29.675744 -42.916942 0.018950 0.007318
25 -29.676660 -43.491846 0.016177 0.006317
26 -29.677444 -43.983885 0.013512 0.005366
27 -29.678119 -44.407534 0.010804 0.004459
28 -29.678691 -44.765915 0.007609 0.003687
29 -29.679145 -45.051165 0.009762 0.003714
30 -29.679543 -45.300826 0.008504 0.003050
31 -29.679858 -45.498377 0.007244 0.002701
32 -29.680097 -45.648389 0.006669 0.003170
33 -29.680303 -45.777773 0.004711 0.002126
34 -29.680446 -45.867334 0.002657 0.001401

*************************************************
*** THE HPC-IRC HAS CONVERGED ***
Expand All @@ -99,68 +126,94 @@ Convergence thresholds 0.002850 0.001900
All forces are in Eh/Å.

Step E(Eh) dE(kcal/mol) max(|G|) RMS(G)
1 -29.709984 0.000000 0.002716 0.000912
2 -29.709969 0.009669 0.003944 0.001923
3 -29.709619 0.229109 0.026329 0.009827
4 -29.709576 0.256394 0.012159 0.004325
5 -29.709310 0.423022 0.017419 0.006996
6 -29.707848 1.340168 0.028829 0.008774
7 -29.705214 2.992993 0.041759 0.012553
8 -29.701908 5.067746 0.051257 0.015439
9 -29.698030 7.501254 0.060736 0.018526
10 -29.693307 10.464858 0.067349 0.022071
11 -29.687370 14.190379 0.074761 0.027579
12 -29.679737 18.980646 0.084446 0.034219
13 -29.670055 25.056117 0.096867 0.040176
14 -29.658803 32.116555 0.102736 0.043903
15 -29.646018 40.139088 0.105661 0.046514
16 -29.632019 48.924117 0.108031 0.045548
17 -29.620047 56.436507 0.073453 0.033045
18 -29.611968 61.505843 0.041205 0.019523
19 -29.608021 63.983009 0.016047 0.007877 <= TS
20 -29.608282 63.819252 0.027320 0.010805
21 -29.615045 59.575305 0.054176 0.023862
22 -29.623540 54.244563 0.067564 0.026107
23 -29.632126 48.856633 0.080068 0.028554
24 -29.640244 43.762659 0.078364 0.028084
25 -29.647359 39.298112 0.072363 0.026492
26 -29.653684 35.328559 0.062492 0.023873
27 -29.658903 32.053887 0.047453 0.019871
28 -29.663182 29.368829 0.041711 0.016540
29 -29.666796 27.101004 0.037104 0.014229
30 -29.669964 25.113193 0.031727 0.012166
31 -29.672648 23.429044 0.026482 0.010179
32 -29.674912 22.008021 0.020846 0.008082
33 -29.676724 20.871275 0.014268 0.006112
34 -29.678032 20.050366 0.016632 0.006090
35 -29.679042 19.416366 0.014024 0.004927
36 -29.679699 19.004275 0.012391 0.004670
37 -29.680184 18.699846 0.008265 0.003803
38 -29.680271 18.645482 0.002560 0.001384
1 -29.709985 0.000000 0.002386 0.001000
2 -29.709871 0.070990 0.012615 0.003788
3 -29.709510 0.297780 0.013542 0.005076
4 -29.708830 0.724710 0.021582 0.006743
5 -29.707822 1.357205 0.029057 0.008954
6 -29.706534 2.165173 0.036113 0.011055
7 -29.705014 3.119068 0.042210 0.012837
8 -29.703320 4.182027 0.047212 0.014323
9 -29.701496 5.326609 0.052049 0.015797
10 -29.699478 6.592785 0.057245 0.017441
11 -29.697249 7.991713 0.061789 0.019113
12 -29.694785 9.537623 0.065200 0.020896
13 -29.692005 11.282065 0.068483 0.023221
14 -29.688864 13.253335 0.072406 0.026159
15 -29.685284 15.499550 0.076567 0.029460
16 -29.681172 18.080022 0.082219 0.033023
17 -29.676513 21.003503 0.089894 0.036679
18 -29.671164 24.360057 0.095996 0.039659
19 -29.665453 27.943729 0.100726 0.041727
20 -29.659391 31.747598 0.102850 0.043691
21 -29.652887 35.828948 0.101901 0.045483
22 -29.645979 40.163904 0.105818 0.046491
23 -29.638664 44.754367 0.112620 0.047451
24 -29.631193 49.442206 0.106223 0.044875
25 -29.624492 53.647274 0.086538 0.038258
26 -29.618882 57.167941 0.070563 0.031538
27 -29.614313 60.035037 0.055135 0.024415
28 -29.611039 62.089294 0.035595 0.016797
29 -29.608879 63.444563 0.022179 0.010811
30 -29.607559 64.272748 0.010456 0.004570 <= TS
31 -29.607604 64.244686 0.014370 0.005674
32 -29.609712 62.921723 0.041361 0.016855
33 -29.613528 60.527104 0.051464 0.022817
34 -29.617989 57.727809 0.059657 0.024683
35 -29.622478 54.911393 0.066197 0.025846
36 -29.626987 52.081475 0.073465 0.027181
37 -29.631543 49.222673 0.080175 0.028511
38 -29.636027 46.409099 0.080674 0.028549
39 -29.640231 43.771196 0.078797 0.028080
40 -29.644122 41.329141 0.075395 0.027211
41 -29.647777 39.035537 0.072371 0.026302
42 -29.651205 36.884436 0.068074 0.025124
43 -29.654330 34.923939 0.061331 0.023354
44 -29.657132 33.165517 0.053344 0.021199
45 -29.659668 31.573817 0.045921 0.019131
46 -29.661955 30.139002 0.042132 0.017346
47 -29.664022 28.842024 0.039987 0.015922
48 -29.665931 27.644285 0.037605 0.014699
49 -29.667706 26.530364 0.035060 0.013613
50 -29.669357 25.494231 0.032521 0.012574
51 -29.670880 24.538280 0.029976 0.011556
52 -29.672280 23.659770 0.027386 0.010525
53 -29.673565 22.853878 0.024644 0.009447
54 -29.674718 22.129972 0.021800 0.008373
55 -29.675744 21.486247 0.018950 0.007318
56 -29.676660 20.911343 0.016177 0.006317
57 -29.677444 20.419304 0.013512 0.005366
58 -29.678119 19.995655 0.010804 0.004459
59 -29.678691 19.637274 0.007609 0.003687
60 -29.679145 19.352024 0.009762 0.003714
61 -29.679543 19.102363 0.008504 0.003050
62 -29.679858 18.904812 0.007244 0.002701
63 -29.680097 18.754800 0.006669 0.003170
64 -29.680303 18.625415 0.004711 0.002126
65 -29.680446 18.535855 0.002657 0.001401

[INFO] HPC-IRC forward trajectory written to: /home/user/software/MAPLE/example/irc/hpc/inp1_forward.xyz
[INFO] HPC-IRC backward trajectory written to: /home/user/software/MAPLE/example/irc/hpc/inp1_backward.xyz
[INFO] HPC-IRC full trajectory written to: /home/user/software/MAPLE/example/irc/hpc/inp1_full.xyz



Program started: 2026-02-03 13:09:43
Program started: 2026-02-04 09:45:37

======================================================================
TIMING SUMMARY
======================================================================
Input Reading (×9).................................. 0.193 s ( 3.6 %)
Settings Parsing (×9)............................... 0.189 s ( 97.9 %)
Coordinate Section Parsing (×9)..................... 0.002 s ( 1.0 %)
Post-Processing Expansion (×9)...................... 0.000 s ( 0.0 %)
MLP Initialization (×9)............................. 0.831 s ( 15.6 %)
Job Dispatching (×9)................................ 16.456 s ( 308.5 %)
Frequency Calculation (×6).......................... 1.983 s ( 12.0 %)
IRC Calculation (×3)................................ 14.465 s ( 87.9 %)
Input Reading....................................... 0.015 s ( 0.2 %)
Settings Parsing.................................... 0.014 s ( 94.0 %)
Coordinate Section Parsing.......................... 0.000 s ( 2.5 %)
Post-Processing Expansion........................... 0.000 s ( 0.0 %)
MLP Initialization.................................. 0.194 s ( 2.3 %)
Job Dispatching..................................... 8.295 s ( 97.5 %)
IRC Calculation..................................... 8.294 s ( 100.0 %)
======================================================================
Total wall time: 5.333 s
Total CPU time: 5.328 s
Total wall time: 8.504 s
Total CPU time: 8.473 s
======================================================================

Program ended: 2026-02-03 13:09:49
TOTAL RUN TIME: 0 days 0 hours 0 minutes 5 seconds 333 msec
Program ended: 2026-02-04 09:45:46
TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 503 msec
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