Task 38607787
| Name | TYK2_A12_A05_r0_2-QUICO_ATM_OpenFF_TYK2-1-6-RND3919_0 |
| Workunit | 31561227 |
| Created | 14 Apr 2026, 13:47:09 UTC |
| Sent | 14 Apr 2026, 13:47:17 UTC |
| Report deadline | 19 Apr 2026, 13:47:17 UTC |
| Received | 15 Apr 2026, 15:07:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631208 |
| Run time | 6 hours 58 min 34 sec |
| CPU time | 2 hours 44 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,470.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 611.38 MB |
| Peak swap size | 8.22 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:49:26 (14048): wrapper (7.9.26016): starting
16:49:26 (14048): 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
16:49:27 (14048): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:27 (14048): 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 'K:\BOINC-Data\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 'K:\BOINC-Data\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.
16:42:20 (33996): wrapper (7.9.26016): starting
16:42:20 (33996): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file K:\BOINC-Data\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "K:\BOINC-Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "K:\BOINC-Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "K:\BOINC-Data\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
18:06:51 (33996): C:/Windows/system32/cmd.exe exited; CPU time 2661.921875
18:06:51 (33996): app exit status: 0x16
18:06:51 (33996): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 119387543 bytes.
Dumping objects ->
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{1608} normal block at 0x000002D40863EDA0, 32 bytes long.
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{1597} normal block at 0x000002D40863E6E0, 32 bytes long.
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{1586} normal block at 0x000002D40863F1C0, 32 bytes long.
Data: <TMPDIR=K:\BOINC-> 54 4D 50 44 49 52 3D 4B 3A 5C 42 4F 49 4E 43 2D
{1555} normal block at 0x000002D40863F760, 48 bytes long.
Data: <PATH=K:\BOINC-Da> 50 41 54 48 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61
{1544} normal block at 0x000002D4086444C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1541} normal block at 0x000002D408645410, 8 bytes long.
Data: < _ > 00 00 5F 08 D4 02 00 00
{923} normal block at 0x000002D40862F760, 102 bytes long.
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{319} normal block at 0x000002D408644DD0, 8 bytes long.
Data: <@@d > 40 40 64 08 D4 02 00 00
{310} normal block at 0x000002D40862EC60, 80 bytes long.
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{309} normal block at 0x000002D408644880, 16 bytes long.
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{302} normal block at 0x000002D40863F920, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x000002D408645280, 16 bytes long.
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{300} normal block at 0x000002D40863F580, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x000002D408645050, 16 bytes long.
Data: < b > A0 C0 62 08 D4 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D4086455A0, 16 bytes long.
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{296} normal block at 0x000002D408644F10, 16 bytes long.
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{295} normal block at 0x000002D408644D80, 16 bytes long.
Data: <( b > 28 C0 62 08 D4 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D4086451E0, 16 bytes long.
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{293} normal block at 0x000002D408644E70, 16 bytes long.
Data: < b > D8 BF 62 08 D4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D40863F0A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x000002D408645000, 16 bytes long.
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{290} normal block at 0x000002D40862BFB0, 320 bytes long.
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Data: <x\d > 78 5C 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D40863E980, 32 bytes long.
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{286} normal block at 0x000002D408644FB0, 16 bytes long.
Data: <P\d > 50 5C 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D40863EEC0, 32 bytes long.
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{282} normal block at 0x000002D408644AB0, 16 bytes long.
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{281} normal block at 0x000002D408645230, 16 bytes long.
Data: < [d > 20 5B 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D408644A10, 16 bytes long.
Data: < Zd > F8 5A 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
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{276} normal block at 0x000002D40863F7D0, 40 bytes long.
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{275} normal block at 0x000002D408645190, 16 bytes long.
Data: < Zd > B0 5A 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D408645460, 16 bytes long.
Data: < Zd > 88 5A 64 08 D4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D40863F520, 32 bytes long.
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{271} normal block at 0x000002D408645A60, 992 bytes long.
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{107} normal block at 0x000002D40863F160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x000002D408639A70, 16 bytes long.
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{105} normal block at 0x000002D40863FBC0, 40 bytes long.
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{84} normal block at 0x000002D4086393E0, 16 bytes long.
Data: < 0 > 80 EA B6 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000002D4086392A0, 16 bytes long.
Data: <@ 0 > 40 E9 B6 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000002D408639390, 16 bytes long.
Data: < W 0 > F8 57 B3 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000002D408639070, 16 bytes long.
Data: < W 0 > D8 57 B3 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002D408638EE0, 16 bytes long.
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{79} normal block at 0x000002D408638DA0, 16 bytes long.
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{78} normal block at 0x000002D408639430, 16 bytes long.
Data: < 0 > E0 02 B3 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002D4086396B0, 16 bytes long.
Data: < 0 > 10 04 B3 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002D408639890, 16 bytes long.
Data: <p 0 > 70 04 B3 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002D408639570, 16 bytes long.
Data: < 0 > 18 C0 B1 30 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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