Emap2lig-Build
Job ID: 99c107e4e26c94e01ff37408c07891de
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Emap2Lig-Build is the second stage of the Emap2Lig framework that takes ligands and uses a diffusion model to generate 3D atomic structures within the detected blob areas. Each blob represents a candidate ligand-binding site, and each conformer is a predicted 3D placement of the input ligand within that blob. Intersection over Union(IoU) is the ratio of the overlap area to the union area between the ground truth ligand and the predicted ligand density. The starred structure is the one with the highest IoU score within the blob. If you have any questions about the results, feel free to email Daisuke Kihara (dkihara@purdue.edu) or Shu Li (li3916@purdue.edu) or Anika Jain (anikajain33@gmail.com).
Click the eye icon on any conformer to visualize it here.
sending incremental file list
./
job.yml
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ligands.yaml
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sending incremental file list
find_blobs/
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Submitted batch job 10408172
Job Done
Sending data
receiving incremental file list
./
done.out
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build_struct/blob_9/blob_9_results.csv
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preprocess/
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preprocess/ligands/HEM.npz
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preprocess/ligands/NAG.npz
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preprocess/ligands/NDP.npz
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receiving incremental file list
./
stderr.log
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stdout.log
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Job YML created successfully
yml done
adding: 99c107e4e26c94e01ff37408c07891de/ (stored 0%)
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adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_results.csv (deflated 19%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_NDP_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_3_blob_3_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_16_blob_16_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_17_blob_17_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_14_blob_14_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_6_blob_6_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_7_blob_7_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_8_blob_8_NAG_1.cif (deflated 68%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_2_blob_2_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_13_blob_13_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_11_blob_11_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_9_blob_9_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_15_blob_15_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_1_blob_1_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_5_blob_5_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_4_blob_4_NAG_1.cif (deflated 68%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_12_blob_12_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/NDP.npz (deflated 23%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/FAD.npz (deflated 22%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/NAG.npz (deflated 39%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/HEM.npz (deflated 25%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/done.out (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/output/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/output/stdout.log (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/output/stderr.log (deflated 89%)
gilbreth-b011.rcac.purdue.edu
Fri Mar 13 00:27:56 2026
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 590.48.01 Driver Version: 590.48.01 CUDA Version: 13.1 |
+-----------------------------------------+------------------------+----------------------+
| GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|=========================================+========================+======================|
| 0 NVIDIA A30 On | 00000000:AF:00.0 Off | 0 |
| N/A 39C P0 28W / 165W | 0MiB / 24576MiB | 0% Default |
| | | Disabled |
+-----------------------------------------+------------------------+----------------------+
+-----------------------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=========================================================================================|
| No running processes found |
+-----------------------------------------------------------------------------------------+
Number of failed / total predictions: 0 / 33
Predicting ββββββββββββββββββββββββββββββββββ 33/33 0:02:10 β’ 0:00:00 0.72it/s
Status: 0
Output: /scratch/gilbreth/dklab/em-server/working/99c107e4e26c94e01ff37408c07891de/scratch/build_struct
./
job.yml
292 100% 0.00kB/s 0:00:00
292 100% 0.00kB/s 0:00:00 (xfr#1, to-chk=1/3)
ligands.yaml
44 100% 21.48kB/s 0:00:00
44 100% 21.48kB/s 0:00:00 (xfr#2, to-chk=0/3)
sending incremental file list
find_blobs/
find_blobs/blob_1.npz
32.77K 50% 0.00kB/s 0:00:00
64.55K 100% 30.30MB/s 0:00:00 (xfr#1, to-chk=33/35)
find_blobs/blob_10.npz
32.77K 30% 3.12MB/s 0:00:00
108.07K 100% 9.37MB/s 0:00:00 (xfr#2, to-chk=32/35)
find_blobs/blob_11.npz
32.77K 30% 941.18kB/s 0:00:00
106.35K 100% 2.98MB/s 0:00:00 (xfr#3, to-chk=31/35)
find_blobs/blob_12.npz
32.77K 35% 711.11kB/s 0:00:00
92.18K 100% 1.91MB/s 0:00:00 (xfr#4, to-chk=30/35)
find_blobs/blob_13.npz
32.77K 35% 561.40kB/s 0:00:00
91.26K 100% 1.50MB/s 0:00:00 (xfr#5, to-chk=29/35)
find_blobs/blob_14.npz
32.77K 30% 507.94kB/s 0:00:00
107.65K 100% 1.60MB/s 0:00:00 (xfr#6, to-chk=28/35)
find_blobs/blob_15.npz
32.77K 30% 463.77kB/s 0:00:00
107.21K 100% 1.48MB/s 0:00:00 (xfr#7, to-chk=27/35)
find_blobs/blob_16.npz
32.77K 28% 351.65kB/s 0:00:00
115.40K 100% 1.18MB/s 0:00:00 (xfr#8, to-chk=26/35)
find_blobs/blob_17.npz
32.77K 28% 326.53kB/s 0:00:00
115.24K 100% 1.11MB/s 0:00:00 (xfr#9, to-chk=25/35)
find_blobs/blob_2.npz
32.77K 56% 288.29kB/s 0:00:00
58.17K 100% 511.75kB/s 0:00:00 (xfr#10, to-chk=24/35)
find_blobs/blob_3.npz
32.77K 57% 268.91kB/s 0:00:00
57.15K 100% 468.96kB/s 0:00:00 (xfr#11, to-chk=23/35)
find_blobs/blob_4.npz
32.77K 68% 251.97kB/s 0:00:00
48.05K 100% 369.46kB/s 0:00:00 (xfr#12, to-chk=22/35)
find_blobs/blob_5.npz
32.77K 69% 244.27kB/s 0:00:00
47.12K 100% 351.29kB/s 0:00:00 (xfr#13, to-chk=21/35)
find_blobs/blob_6.npz
32.77K 41% 219.18kB/s 0:00:00
79.04K 100% 528.69kB/s 0:00:00 (xfr#14, to-chk=20/35)
find_blobs/blob_7.npz
32.77K 41% 200.00kB/s 0:00:00
79.65K 100% 486.15kB/s 0:00:00 (xfr#15, to-chk=19/35)
find_blobs/blob_8.npz
32.77K 55% 195.12kB/s 0:00:00
59.24K 100% 350.60kB/s 0:00:00 (xfr#16, to-chk=18/35)
find_blobs/blob_9.npz
32.77K 52% 187.13kB/s 0:00:00
62.60K 100% 357.50kB/s 0:00:00 (xfr#17, to-chk=17/35)
find_blobs/mask_1.mrc
32.77K 29% 171.12kB/s 0:00:00
111.62K 100% 579.79kB/s 0:00:00 (xfr#18, to-chk=16/35)
find_blobs/mask_10.mrc
32.77K 29% 164.95kB/s 0:00:00
111.62K 100% 556.12kB/s 0:00:00 (xfr#19, to-chk=15/35)
find_blobs/mask_11.mrc
32.77K 29% 160.00kB/s 0:00:00
111.62K 100% 542.29kB/s 0:00:00 (xfr#20, to-chk=14/35)
find_blobs/mask_12.mrc
32.77K 29% 153.85kB/s 0:00:00
111.62K 100% 521.53kB/s 0:00:00 (xfr#21, to-chk=13/35)
find_blobs/mask_13.mrc
32.77K 29% 150.23kB/s 0:00:00
111.62K 100% 506.98kB/s 0:00:00 (xfr#22, to-chk=12/35)
find_blobs/mask_14.mrc
32.77K 29% 146.12kB/s 0:00:00
111.62K 100% 495.45kB/s 0:00:00 (xfr#23, to-chk=11/35)
find_blobs/mask_15.mrc
32.77K 29% 139.13kB/s 0:00:00
111.62K 100% 471.86kB/s 0:00:00 (xfr#24, to-chk=10/35)
find_blobs/mask_16.mrc
32.77K 29% 132.78kB/s 0:00:00
111.62K 100% 448.56kB/s 0:00:00 (xfr#25, to-chk=9/35)
find_blobs/mask_17.mrc
32.77K 29% 129.55kB/s 0:00:00
111.62K 100% 439.52kB/s 0:00:00 (xfr#26, to-chk=8/35)
find_blobs/mask_2.mrc
32.77K 29% 126.48kB/s 0:00:00
111.62K 100% 429.13kB/s 0:00:00 (xfr#27, to-chk=7/35)
find_blobs/mask_3.mrc
32.77K 29% 124.03kB/s 0:00:00
111.62K 100% 419.23kB/s 0:00:00 (xfr#28, to-chk=6/35)
find_blobs/mask_4.mrc
32.77K 29% 121.21kB/s 0:00:00
111.62K 100% 411.32kB/s 0:00:00 (xfr#29, to-chk=5/35)
find_blobs/mask_5.mrc
32.77K 29% 116.36kB/s 0:00:00
111.62K 100% 394.93kB/s 0:00:00 (xfr#30, to-chk=4/35)
find_blobs/mask_6.mrc
32.77K 29% 114.29kB/s 0:00:00
111.62K 100% 386.52kB/s 0:00:00 (xfr#31, to-chk=3/35)
find_blobs/mask_7.mrc
32.77K 29% 110.34kB/s 0:00:00
111.62K 100% 374.57kB/s 0:00:00 (xfr#32, to-chk=2/35)
find_blobs/mask_8.mrc
32.77K 29% 105.96kB/s 0:00:00
111.62K 100% 359.74kB/s 0:00:00 (xfr#33, to-chk=1/35)
find_blobs/mask_9.mrc
32.77K 29% 103.23kB/s 0:00:00
111.62K 100% 350.48kB/s 0:00:00 (xfr#34, to-chk=0/35)
Submitted batch job 10408172
Job Done
Sending data
receiving incremental file list
./
done.out
0 100% 0.00kB/s 0:00:00 (xfr#1, to-chk=122/124)
build_struct/
build_struct/best/
build_struct/best/blob_11_blob_11_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.77K 100% 6.45MB/s 0:00:00 (xfr#2, to-chk=102/124)
build_struct/best/blob_12_blob_12_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.94K 100% 214.88kB/s 0:00:00 (xfr#3, to-chk=101/124)
build_struct/best/blob_13_blob_13_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.90K 100% 140.46kB/s 0:00:00 (xfr#4, to-chk=100/124)
build_struct/best/blob_14_blob_14_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.82K 100% 123.34kB/s 0:00:00 (xfr#5, to-chk=99/124)
build_struct/best/blob_15_blob_15_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.80K 100% 93.50kB/s 0:00:00 (xfr#6, to-chk=98/124)
build_struct/best/blob_16_blob_16_NDP_1.cif
0 0% 0.00kB/s 0:00:00
6.40K 100% 69.42kB/s 0:00:00 (xfr#7, to-chk=97/124)
build_struct/best/blob_17_blob_17_NDP_1.cif
0 0% 0.00kB/s 0:00:00
6.40K 100% 59.51kB/s 0:00:00 (xfr#8, to-chk=96/124)
build_struct/best/blob_1_blob_1_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.62K 100% 29.67kB/s 0:00:00 (xfr#9, to-chk=95/124)
build_struct/best/blob_2_blob_2_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.62K 100% 26.35kB/s 0:00:00 (xfr#10, to-chk=94/124)
build_struct/best/blob_3_blob_3_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.65K 100% 19.14kB/s 0:00:00 (xfr#11, to-chk=93/124)
build_struct/best/blob_4_blob_4_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.62K 100% 11.89kB/s 0:00:00 (xfr#12, to-chk=92/124)
build_struct/best/blob_5_blob_5_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.65K 100% 11.34kB/s 0:00:00 (xfr#13, to-chk=91/124)
build_struct/best/blob_6_blob_6_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.63K 100% 10.13kB/s 0:00:00 (xfr#14, to-chk=90/124)
build_struct/best/blob_7_blob_7_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.63K 100% 9.43kB/s 0:00:00 (xfr#15, to-chk=89/124)
build_struct/best/blob_8_blob_8_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.64K 100% 8.90kB/s 0:00:00 (xfr#16, to-chk=88/124)
build_struct/best/blob_9_blob_9_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.62K 100% 8.47kB/s 0:00:00 (xfr#17, to-chk=87/124)
build_struct/blob_1/
build_struct/blob_1/blob_1_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.90K 100% 12.85kB/s 0:00:00 (xfr#18, to-chk=86/124)
build_struct/blob_1/blob_1_HEM_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 915.43kB/s 0:00:00 (xfr#19, to-chk=85/124)
build_struct/blob_1/blob_1_NAG_1.cif
0 0% 0.00kB/s 0:00:00
3.62K 100% 6.41kB/s 0:00:00 (xfr#20, to-chk=84/124)
build_struct/blob_1/blob_1_NAG_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 742.71kB/s 0:00:00 (xfr#21, to-chk=83/124)
build_struct/blob_1/blob_1_results.csv
0 0% 0.00kB/s 0:00:00
99 100% 0.16kB/s 0:00:00 (xfr#22, to-chk=82/124)
build_struct/blob_11/
build_struct/blob_11/blob_11_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.77K 100% 10.66kB/s 0:00:00 (xfr#23, to-chk=81/124)
build_struct/blob_11/blob_11_FAD_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 676.56kB/s 0:00:00 (xfr#24, to-chk=80/124)
build_struct/blob_11/blob_11_results.csv
0 0% 0.00kB/s 0:00:00
67 100% 0.10kB/s 0:00:00 (xfr#25, to-chk=79/124)
build_struct/blob_12/
build_struct/blob_12/blob_12_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.77K 100% 9.55kB/s 0:00:00 (xfr#26, to-chk=78/124)
build_struct/blob_12/blob_12_FAD_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 593.96kB/s 0:00:00 (xfr#27, to-chk=77/124)
build_struct/blob_12/blob_12_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.94K 100% 7.80kB/s 0:00:00 (xfr#28, to-chk=76/124)
build_struct/blob_12/blob_12_HEM_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 569.74kB/s 0:00:00 (xfr#29, to-chk=75/124)
build_struct/blob_12/blob_12_NDP_1.cif
0 0% 0.00kB/s 0:00:00
6.35K 100% 8.00kB/s 0:00:00 (xfr#30, to-chk=74/124)
build_struct/blob_12/blob_12_NDP_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 538.56kB/s 0:00:00 (xfr#31, to-chk=73/124)
build_struct/blob_12/blob_12_results.csv
0 0% 0.00kB/s 0:00:00
134 100% 0.16kB/s 0:00:00 (xfr#32, to-chk=72/124)
build_struct/blob_13/
build_struct/blob_13/blob_13_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.72K 100% 7.84kB/s 0:00:00 (xfr#33, to-chk=71/124)
build_struct/blob_13/blob_13_FAD_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 508.22kB/s 0:00:00 (xfr#34, to-chk=70/124)
build_struct/blob_13/blob_13_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.90K 100% 6.63kB/s 0:00:00 (xfr#35, to-chk=69/124)
build_struct/blob_13/blob_13_HEM_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 486.52kB/s 0:00:00 (xfr#36, to-chk=68/124)
build_struct/blob_13/blob_13_NDP_1.cif
0 0% 0.00kB/s 0:00:00
6.30K 100% 6.82kB/s 0:00:00 (xfr#37, to-chk=67/124)
build_struct/blob_13/blob_13_NDP_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 472.19kB/s 0:00:00 (xfr#38, to-chk=66/124)
build_struct/blob_13/blob_13_results.csv
0 0% 0.00kB/s 0:00:00
134 100% 0.14kB/s 0:00:00 (xfr#39, to-chk=65/124)
build_struct/blob_14/
build_struct/blob_14/blob_14_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.82K 100% 6.76kB/s 0:00:00 (xfr#40, to-chk=64/124)
build_struct/blob_14/blob_14_FAD_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
32.77K 7% 31.97kB/s 0:00:12
443.39K 100% 429.56kB/s 0:00:01 (xfr#41, to-chk=63/124)
build_struct/blob_14/blob_14_HEM_1.cif
0 0% 0.00kB/s 0:00:00
5.98K 100% 157.91kB/s 0:00:00 (xfr#42, to-chk=62/124)
build_struct/blob_14/blob_14_HEM_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 7.05MB/s 0:00:00 (xfr#43, to-chk=61/124)
build_struct/blob_14/blob_14_NDP_1.cif
0 0% 0.00kB/s 0:00:00
6.40K 100% 65.77kB/s 0:00:00 (xfr#44, to-chk=60/124)
build_struct/blob_14/blob_14_NDP_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 3.49MB/s 0:00:00 (xfr#45, to-chk=59/124)
build_struct/blob_14/blob_14_results.csv
0 0% 0.00kB/s 0:00:00
135 100% 0.95kB/s 0:00:00 (xfr#46, to-chk=58/124)
build_struct/blob_15/
build_struct/blob_15/blob_15_FAD_1.cif
0 0% 0.00kB/s 0:00:00
6.80K 100% 42.56kB/s 0:00:00 (xfr#47, to-chk=57/124)
build_struct/blob_15/blob_15_FAD_1_pred_mask.mrc
0 0% 0.00kB/s 0:00:00
443.39K 100% 1.12MB/s 0:00:00 (xfr#48, to-chk=56/124)
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preprocess/
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receiving incremental file list
./
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stdout.log
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Job YML created successfully
yml done
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adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_15/blob_15_results.csv (deflated 19%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_15/blob_15_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_15/blob_15_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_15/blob_15_NDP_1_pred_mask.mrc (deflated 98%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_15/blob_15_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_NDP_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_NAG_1_pred_mask.mrc (deflated 100%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_NAG_1.cif (deflated 68%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_8/blob_8_results.csv (deflated 23%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_9/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_9/blob_9_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_9/blob_9_NAG_1_pred_mask.mrc (deflated 100%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_9/blob_9_results.csv (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_results.csv (deflated 19%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_NDP_1_pred_mask.mrc (deflated 98%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_14/blob_14_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_NDP_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_results.csv (deflated 18%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_13/blob_13_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_NDP_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_results.csv (deflated 18%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_16/blob_16_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_results.csv (deflated 19%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_HEM_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_NDP_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/blob_12/blob_12_FAD_1_pred_mask.mrc (deflated 99%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_3_blob_3_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_16_blob_16_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_17_blob_17_NDP_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_14_blob_14_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_6_blob_6_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_7_blob_7_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_8_blob_8_NAG_1.cif (deflated 68%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_2_blob_2_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_13_blob_13_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_11_blob_11_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_9_blob_9_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_15_blob_15_FAD_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_1_blob_1_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_5_blob_5_NAG_1.cif (deflated 69%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_4_blob_4_NAG_1.cif (deflated 68%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/build_struct/best/blob_12_blob_12_HEM_1.cif (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/NDP.npz (deflated 23%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/FAD.npz (deflated 22%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/NAG.npz (deflated 39%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/preprocess/ligands/HEM.npz (deflated 25%)
adding: 99c107e4e26c94e01ff37408c07891de/scratch/done.out (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/output/ (stored 0%)
adding: 99c107e4e26c94e01ff37408c07891de/output/stdout.log (deflated 71%)
adding: 99c107e4e26c94e01ff37408c07891de/output/stderr.log (deflated 89%)
gilbreth-b011.rcac.purdue.edu
Fri Mar 13 00:27:56 2026
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 590.48.01 Driver Version: 590.48.01 CUDA Version: 13.1 |
+-----------------------------------------+------------------------+----------------------+
| GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|=========================================+========================+======================|
| 0 NVIDIA A30 On | 00000000:AF:00.0 Off | 0 |
| N/A 39C P0 28W / 165W | 0MiB / 24576MiB | 0% Default |
| | | Disabled |
+-----------------------------------------+------------------------+----------------------+
+-----------------------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=========================================================================================|
| No running processes found |
+-----------------------------------------------------------------------------------------+
Number of failed / total predictions: 0 / 33
Predicting ββββββββββββββββββββββββββββββββββ 33/33 0:02:10 β’ 0:00:00 0.72it/s
Status: 0
Output: /scratch/gilbreth/dklab/em-server/working/99c107e4e26c94e01ff37408c07891de/scratch/build_struct
Notes
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