Task 38599069
| Name | TYK2_A12_A05_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND7259_0 |
| Workunit | 31554062 |
| Created | 8 Apr 2026, 14:43:27 UTC |
| Sent | 8 Apr 2026, 14:43:44 UTC |
| Report deadline | 13 Apr 2026, 14:43:44 UTC |
| Received | 10 Apr 2026, 10:42:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620419 |
| Run time | 6 hours 8 min 1 sec |
| CPU time | 6 hours 1 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,494.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 661.04 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:55:49 (33588): wrapper (7.9.26016): starting
23:55:49 (33588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
23:55:52 (33588): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:55:52 (33588): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'D:\BONIC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\BONIC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835284} normal block at 0x000001F59D152070, 8 bytes long.
Data: < > 00 00 B6 9E F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x000001F59D12DF10, 1080 bytes long.
Data: <4& > 34 26 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F59D131D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:00:00 (37556): wrapper (7.9.26016): starting
00:00:00 (37556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:56:42 (18864): wrapper (7.9.26016): starting
17:56:44 (18864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:02:42 (36208): wrapper (7.9.26016): starting
18:02:42 (36208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1533} normal block at 0x000001F14A54B960, 8 bytes long.
Data: < K > 00 00 F4 4B F1 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F14A5327F0, 1080 bytes long.
Data: <h > 68 20 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
Object dump complete.
00:00:01 (37796): wrapper (7.9.26016): starting
00:00:01 (37796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:54:10 (38280): wrapper (7.9.26016): starting
17:54:10 (38280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:02:23 (28128): wrapper (7.9.26016): starting
18:02:23 (28128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:37:17 (28128): C:/Windows/system32/cmd.exe exited; CPU time 5533.906250
19:37:17 (28128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 113996020 bytes.
Dumping objects ->
{1619} normal block at 0x00000185833CC010, 48 bytes long.
Data: <PATH=D:\BONIC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1608} normal block at 0x00000185833CA2F0, 32 bytes long.
Data: <HOME=D:\BONIC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1597} normal block at 0x00000185833CA1D0, 32 bytes long.
Data: <TMP=D:\BONIC\slo> 54 4D 50 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C 6F
{1586} normal block at 0x00000185833C9BD0, 32 bytes long.
Data: <TEMP=D:\BONIC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1575} normal block at 0x00000185833C9DB0, 32 bytes long.
Data: <TMPDIR=D:\BONIC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 4E 49 43 5C
{1544} normal block at 0x00000185833CC080, 48 bytes long.
Data: <PATH=D:\BONIC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1531} normal block at 0x00000185833D1E00, 8 bytes long.
Data: < > 00 00 9C 83 85 01 00 00
{304} normal block at 0x00000185833D1400, 8 bytes long.
Data: < "= > D0 22 3D 83 85 01 00 00
{295} normal block at 0x00000185833B2820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000185833D17C0, 16 bytes long.
Data: < = > C8 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000185833D1450, 16 bytes long.
Data: < = > A0 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000185833C9B70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000185833D1A40, 16 bytes long.
Data: <x = > 78 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000185833D14A0, 16 bytes long.
Data: <P = > 50 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000185833D1AE0, 16 bytes long.
Data: <( = > 28 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000185833CD830, 16 bytes long.
Data: < = > 00 11 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000185833CC240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000185833CD4C0, 16 bytes long.
Data: <x < > 78 17 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000185833C9ED0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000185833CE320, 16 bytes long.
Data: <P < > 50 17 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000185833CE230, 16 bytes long.
Data: <( < > 28 17 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000185833CE190, 16 bytes long.
Data: < < > 00 17 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000185833CD7E0, 16 bytes long.
Data: < < > D8 16 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000185833CD8D0, 16 bytes long.
Data: < < > B0 16 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000185833CDCE0, 16 bytes long.
Data: < < > 88 16 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000185833CA0B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000185833CDF10, 16 bytes long.
Data: <` < > 60 16 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000185833C1660, 320 bytes long.
Data: < < < > 10 DF 3C 83 85 01 00 00 B0 A0 3C 83 85 01 00 00
{274} normal block at 0x00000185833CDC90, 16 bytes long.
Data: < = > E0 10 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000185833CDB50, 16 bytes long.
Data: < = > B8 10 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000185833CA530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000185833CDEC0, 16 bytes long.
Data: < = > 90 10 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000185833CA050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000185833CD740, 16 bytes long.
Data: < = > D8 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000185833CD510, 16 bytes long.
Data: < = > B0 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000185833CD470, 16 bytes long.
Data: < = > 88 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000185833CE2D0, 16 bytes long.
Data: <` = > 60 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000185833CE280, 16 bytes long.
Data: <8 = > 38 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000185833CE1E0, 16 bytes long.
Data: < = > 10 0F 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000185833CE140, 16 bytes long.
Data: < < > 20 BC 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000185833CBC20, 40 bytes long.
Data: <@ < < > 40 E1 3C 83 85 01 00 00 80 C0 3C 83 85 01 00 00
{260} normal block at 0x00000185833CE0A0, 16 bytes long.
Data: < = > F0 0E 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000185833CD6A0, 16 bytes long.
Data: < = > C8 0E 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000185833C9B10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000185833CDE20, 16 bytes long.
Data: < = > A0 0E 3D 83 85 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000185833D0EA0, 992 bytes long.
Data: < < < > 20 DE 3C 83 85 01 00 00 10 9B 3C 83 85 01 00 00
{92} normal block at 0x00000185833CA170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000185833CD600, 16 bytes long.
Data: < < > F0 C0 3C 83 85 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000185833CC0F0, 40 bytes long.
Data: < < p < > 00 D6 3C 83 85 01 00 00 70 A1 3C 83 85 01 00 00
{67} normal block at 0x00000185833CDF60, 16 bytes long.
Data: < k9 > 80 EA 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000185833CE0F0, 16 bytes long.
Data: <@ k9 > 40 E9 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000185833CD9C0, 16 bytes long.
Data: < Wh9 > F8 57 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000185833CD5B0, 16 bytes long.
Data: < Wh9 > D8 57 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000185833CDD80, 16 bytes long.
Data: <P h9 > 50 04 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000185833CDC40, 16 bytes long.
Data: <0 h9 > 30 04 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000185833CD560, 16 bytes long.
Data: < h9 > E0 02 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000185833BE1C0, 16 bytes long.
Data: < h9 > 10 04 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000185833BE080, 16 bytes long.
Data: <p h9 > 70 04 68 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000185833BE030, 16 bytes long.
Data: < f9 > 18 C0 66 39 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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