Task 38596069
| Name | TYK2_A08_A13_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6137_0 |
| Workunit | 31552163 |
| Created | 24 Mar 2026, 11:01:22 UTC |
| Sent | 24 Mar 2026, 11:01:27 UTC |
| Report deadline | 29 Mar 2026, 11:01:27 UTC |
| Received | 24 Mar 2026, 11:04:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648022 |
| Run time | 1 min 7 sec |
| CPU time | 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 18,993.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.26 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:02:09 (34268): wrapper (7.9.26016): starting
13:02:09 (34268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
13:02:10 (34268): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:02:10 (34268): 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 'C:\ProgramData\BOINC\slots\10\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 'C:\ProgramData\BOINC\slots\10\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.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
13:02:37 (34268): C:/Windows/system32/cmd.exe exited; CPU time 13.734375
13:02:37 (34268): app exit status: 0x16
13:02:37 (34268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 753891 bytes.
Dumping objects ->
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{3835475} normal block at 0x0000020BD192F430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835464} normal block at 0x0000020BD192FF90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835453} normal block at 0x0000020BD192F740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x0000020BCFCC34C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835411} normal block at 0x0000020BD1978D90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835398} normal block at 0x0000020BCFCBE010, 8 bytes long.
Data: < Ð > 00 00 0A D0 0B 02 00 00
{3833959} normal block at 0x0000020BCFCBE240, 8 bytes long.
Data: <Ð Ñ > D0 06 99 D1 0B 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020BCFCB6710, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020BCFCB5050, 80 bytes long.
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Data: < <ÌÏ > 80 3C CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020BCFCC4960, 32 bytes long.
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Data: <X<ÌÏ > 58 3C CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020BCFCC9220, 16 bytes long.
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Data: < <ÌÏ > 08 3C CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020BCFCC96D0, 16 bytes long.
Data: <à;ÌÏ > E0 3B CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020BCFCC2DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000020BCFCC95E0, 16 bytes long.
Data: <(.ËÏ > 28 2E CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020BCFCC4FC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000020BCFCC8C80, 16 bytes long.
Data: < .ËÏ > 00 2E CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020BCFCC99F0, 16 bytes long.
Data: <Ø-ËÏ > D8 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020BCFCC9540, 16 bytes long.
Data: <°-ËÏ > B0 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020BCFCC94A0, 16 bytes long.
Data: < -ËÏ > 88 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020BCFCC8EB0, 16 bytes long.
Data: <`-ËÏ > 60 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020BCFCC8E60, 16 bytes long.
Data: <8-ËÏ > 38 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020BCFCC47E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000020BCFCC8FF0, 16 bytes long.
Data: < -ËÏ > 10 2D CB CF 0B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020BCFCB2D10, 320 bytes long.
Data: <ð ÌÏ àGÌÏ > F0 8F CC CF 0B 02 00 00 E0 47 CC CF 0B 02 00 00
{275} normal block at 0x0000020BCFCC9180, 16 bytes long.
Data: <À;ÌÏ > C0 3B CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020BCFCC8C30, 16 bytes long.
Data: < ;ÌÏ > 98 3B CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020BCFCC4A80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000020BCFCC94F0, 16 bytes long.
Data: <p;ÌÏ > 70 3B CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020BCFCC5200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000020BCFCC8DC0, 16 bytes long.
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{269} normal block at 0x0000020BCFCC97C0, 16 bytes long.
Data: < :ÌÏ > 90 3A CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020BCFCC9450, 16 bytes long.
Data: <h:ÌÏ > 68 3A CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020BCFCC8B90, 16 bytes long.
Data: <@:ÌÏ > 40 3A CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020BCFCC9400, 16 bytes long.
Data: < :ÌÏ > 18 3A CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020BCFCC99A0, 16 bytes long.
Data: <ð9ÌÏ > F0 39 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020BCFCC9950, 16 bytes long.
Data: <Ð0ÌÏ > D0 30 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020BCFCC30D0, 40 bytes long.
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{261} normal block at 0x0000020BCFCC8AF0, 16 bytes long.
Data: <Ð9ÌÏ > D0 39 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020BCFCC8BE0, 16 bytes long.
Data: <¨9ÌÏ > A8 39 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020BCFCC4AE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000020BCFCC8E10, 16 bytes long.
Data: < 9ÌÏ > 80 39 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020BCFCC3980, 992 bytes long.
Data: < ŽÌÏ àJÌÏ > 10 8E CC CF 0B 02 00 00 E0 4A CC CF 0B 02 00 00
{93} normal block at 0x0000020BCFCC4660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000020BCFCBE560, 16 bytes long.
Data: < 2ÌÏ > 20 32 CC CF 0B 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020BCFCC3220, 40 bytes long.
Data: <`åËÏ `FÌÏ > 60 E5 CB CF 0B 02 00 00 60 46 CC CF 0B 02 00 00
{70} normal block at 0x0000020BCFCBDCA0, 16 bytes long.
Data: < êë÷ > 80 EA C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020BCFCBE510, 16 bytes long.
Data: <@éë÷ > 40 E9 C3 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020BCFCBDC50, 16 bytes long.
Data: <øWÀ«÷ > F8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020BCFCBDB60, 16 bytes long.
Data: <ØWÀ«÷ > D8 57 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020BCFCBE970, 16 bytes long.
Data: <P À«÷ > 50 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020BCFCBE1A0, 16 bytes long.
Data: <0 À«÷ > 30 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020BCFCBDAC0, 16 bytes long.
Data: <à À«÷ > E0 02 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020BCFCBDC00, 16 bytes long.
Data: < À«÷ > 10 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020BCFCBDF20, 16 bytes long.
Data: <p À«÷ > 70 04 C0 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020BCFCBDDE0, 16 bytes long.
Data: < À¾«÷ > 18 C0 BE AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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