Task 38622540
| Name | CDK2_A12_A03_r0_5-QUICO_ATM_OpenFF_CDK2-5-6-RND2369_0 |
| Workunit | 31573281 |
| Created | 20 Apr 2026, 19:27:49 UTC |
| Sent | 20 Apr 2026, 19:27:56 UTC |
| Report deadline | 25 Apr 2026, 19:27:56 UTC |
| Received | 22 Apr 2026, 10:03:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647027 |
| Run time | 12 hours 44 min 58 sec |
| CPU time | 12 hours 44 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 735.77 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.79 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:25:38 (2336): wrapper (7.9.26016): starting
23:25:38 (2336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
23:25:42 (2336): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:42 (2336): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
12:03:13 (2336): C:/Windows/system32/cmd.exe exited; CPU time 45898.296875
12:03:13 (2336): app exit status: 0x16
12:03:13 (2336): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 bytes in 8 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: 556090503 bytes.
Dumping objects ->
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{3835229} normal block at 0x0000019C932C0FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000019C932C0C30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000019C932C1100, 48 bytes long.
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{3835165} normal block at 0x0000019C915D8AD0, 120 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) : {3835162} normal block at 0x0000019C915A72D0, 8 bytes long.
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{3834553} normal block at 0x0000019C915D9010, 120 bytes long.
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{3833951} normal block at 0x0000019C915A6600, 8 bytes long.
Data: <p A“œ > 70 0F 41 93 9C 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019C915B0F40, 260 bytes long.
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{292} normal block at 0x0000019C915962D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{287} normal block at 0x0000019C915B27A0, 16 bytes long.
Data: <°6[‘œ > B0 36 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019C915B2750, 16 bytes long.
Data: < 6[‘œ > 88 36 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019C915B2CA0, 16 bytes long.
Data: <`6[‘œ > 60 36 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019C915ACAE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000019C915B2200, 16 bytes long.
Data: <ÈÄZ‘œ > C8 C4 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019C915AD710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000019C915B28E0, 16 bytes long.
Data: < ÄZ‘œ > A0 C4 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019C915B2DE0, 16 bytes long.
Data: <xÄZ‘œ > 78 C4 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019C915B25C0, 16 bytes long.
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{277} normal block at 0x0000019C915B1E90, 16 bytes long.
Data: <(ÄZ‘œ > 28 C4 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019C915B24D0, 16 bytes long.
Data: < ÄZ‘œ > 00 C4 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019C915B2110, 16 bytes long.
Data: <ØÃZ‘œ > D8 C3 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019C915AD5F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000019C915B2520, 16 bytes long.
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{272} normal block at 0x0000019C915AC3B0, 320 bytes long.
Data: < %[‘œ ðÕZ‘œ > 20 25 5B 91 9C 01 00 00 F0 D5 5A 91 9C 01 00 00
{271} normal block at 0x0000019C915B2CF0, 16 bytes long.
Data: <@6[‘œ > 40 36 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019C915B26B0, 16 bytes long.
Data: < 6[‘œ > 18 36 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019C915AD110, 32 bytes long.
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{268} normal block at 0x0000019C915B2390, 16 bytes long.
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{267} normal block at 0x0000019C915AD650, 32 bytes long.
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{266} normal block at 0x0000019C915B20C0, 16 bytes long.
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{265} normal block at 0x0000019C915B2B60, 16 bytes long.
Data: < 5[‘œ > 10 35 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019C915B2480, 16 bytes long.
Data: <è4[‘œ > E8 34 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019C915B2340, 16 bytes long.
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{262} normal block at 0x0000019C915B2930, 16 bytes long.
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{261} normal block at 0x0000019C915B21B0, 16 bytes long.
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{259} normal block at 0x0000019C915B22F0, 16 bytes long.
Data: < ÉZ‘œ > 90 C9 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019C915AC990, 40 bytes long.
Data: <ð"[‘œ p/;“œ > F0 22 5B 91 9C 01 00 00 70 2F 3B 93 9C 01 00 00
{257} normal block at 0x0000019C915B2160, 16 bytes long.
Data: <P4[‘œ > 50 34 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019C915B2B10, 16 bytes long.
Data: <(4[‘œ > 28 34 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019C915AD6B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000019C915B29D0, 16 bytes long.
Data: < 4[‘œ > 00 34 5B 91 9C 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019C915B3400, 992 bytes long.
Data: <Ð)[‘œ °ÖZ‘œ > D0 29 5B 91 9C 01 00 00 B0 D6 5A 91 9C 01 00 00
{89} normal block at 0x0000019C915AD7D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000019C915A6D80, 16 bytes long.
Data: <ÐÇZ‘œ > D0 C7 5A 91 9C 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000019C915AC7D0, 40 bytes long.
Data: < mZ‘œ Ð×Z‘œ > 80 6D 5A 91 9C 01 00 00 D0 D7 5A 91 9C 01 00 00
{66} normal block at 0x0000019C915A6DD0, 16 bytes long.
Data: < êÉ%÷ > 80 EA C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019C915A6CE0, 16 bytes long.
Data: <@éÉ%÷ > 40 E9 C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019C915A6C90, 16 bytes long.
Data: <øWÆ%÷ > F8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019C915A65B0, 16 bytes long.
Data: <ØWÆ%÷ > D8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019C915A6830, 16 bytes long.
Data: <P Æ%÷ > 50 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019C915A7280, 16 bytes long.
Data: <0 Æ%÷ > 30 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019C915A7230, 16 bytes long.
Data: <à Æ%÷ > E0 02 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019C915A6AB0, 16 bytes long.
Data: < Æ%÷ > 10 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019C915A6D30, 16 bytes long.
Data: <p Æ%÷ > 70 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019C915A71E0, 16 bytes long.
Data: < ÀÄ%÷ > 18 C0 C4 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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