Task 38642025
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_7 |
| Workunit | 31577306 |
| Created | 4 May 2026, 3:29:01 UTC |
| Sent | 4 May 2026, 3:29:04 UTC |
| Report deadline | 9 May 2026, 3:29:04 UTC |
| Received | 4 May 2026, 3:41:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 10 min 27 sec |
| CPU time | 9 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 866.80 MB |
| Peak swap size | 8.71 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:29:54 (10856): wrapper (7.9.26016): starting
05:29:54 (10856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
05:29:55 (10856): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:29:55 (10856): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
05:39:35 (10856): C:/Windows/system32/cmd.exe exited; CPU time 578.312500
05:39:35 (10856): app exit status: 0x16
05:39:35 (10856): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 9014501 bytes.
Dumping objects ->
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{3835231} normal block at 0x0000027E6C96C7B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x0000027E6C96CDD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835209} normal block at 0x0000027E6ACC5050, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x0000027E6ACC5750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835167} normal block at 0x0000027E6C9B4480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x0000027E6C9CEDC0, 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) : {3835153} normal block at 0x0000027E6ACBD7E0, 8 bytes long.
Data: < Æj~ > 00 00 C6 6A 7E 02 00 00
{3834545} normal block at 0x0000027E6C9CE840, 102 bytes long.
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{3833961} normal block at 0x0000027E6ACBDC90, 8 bytes long.
Data: <`ÚÊj~ > 60 DA CA 6A 7E 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027E6ACB1530, 260 bytes long.
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{292} normal block at 0x0000027E6ACC6710, 16 bytes long.
Data: <ÐjÌj~ > D0 6A CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027E6ACC6490, 16 bytes long.
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{289} normal block at 0x0000027E6ACC52F0, 48 bytes long.
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{288} normal block at 0x0000027E6ACC59A0, 16 bytes long.
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{287} normal block at 0x0000027E6ACC1570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000027E6ACC5E50, 16 bytes long.
Data: < ýÊj~ > 10 FD CA 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027E6ACC63A0, 16 bytes long.
Data: <èüÊj~ > E8 FC CA 6A 7E 02 00 00 00 00 00 00 00 00 00 00
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Data: < üÊj~ > 98 FC CA 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027E6ACC6670, 16 bytes long.
Data: <püÊj~ > 70 FC CA 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027E6ACC58B0, 16 bytes long.
Data: <HüÊj~ > 48 FC CA 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027E6ACC17B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000027E6ACC6760, 16 bytes long.
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{277} normal block at 0x0000027E6ACAFC20, 320 bytes long.
Data: <`gÌj~ ° Ìj~ > 60 67 CC 6A 7E 02 00 00 B0 17 CC 6A 7E 02 00 00
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Data: <`jÌj~ > 60 6A CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
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Data: <8jÌj~ > 38 6A CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027E6ACC0D30, 32 bytes long.
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{272} normal block at 0x0000027E6ACC1750, 32 bytes long.
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{271} normal block at 0x0000027E6ACC5D60, 16 bytes long.
Data: <XiÌj~ > 58 69 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027E6ACC5C70, 16 bytes long.
Data: <0iÌj~ > 30 69 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
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{268} normal block at 0x0000027E6ACC6030, 16 bytes long.
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{267} normal block at 0x0000027E6ACC6170, 16 bytes long.
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Data: < hÌj~ > 90 68 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027E6ACC5D10, 16 bytes long.
Data: <@TÌj~ > 40 54 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027E6ACC5440, 40 bytes long.
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{262} normal block at 0x0000027E6ACC5FE0, 16 bytes long.
Data: <phÌj~ > 70 68 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027E6ACC67B0, 16 bytes long.
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{260} normal block at 0x0000027E6ACC0DF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000027E6ACC65D0, 16 bytes long.
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{258} normal block at 0x0000027E6ACC6820, 992 bytes long.
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{94} normal block at 0x0000027E6ACC1930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000027E6ACBDC40, 16 bytes long.
Data: < UÌj~ > 90 55 CC 6A 7E 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000027E6ACC5590, 40 bytes long.
Data: <@ÜËj~ 0 Ìj~ > 40 DC CB 6A 7E 02 00 00 30 19 CC 6A 7E 02 00 00
{71} normal block at 0x0000027E6ACBDE70, 16 bytes long.
Data: < ê4 ÷ > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027E6ACBDBA0, 16 bytes long.
Data: <@é4 ÷ > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027E6ACBDB00, 16 bytes long.
Data: <øW1 ÷ > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027E6ACBDA60, 16 bytes long.
Data: <ØW1 ÷ > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027E6ACBD920, 16 bytes long.
Data: <P 1 ÷ > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027E6ACBD380, 16 bytes long.
Data: <0 1 ÷ > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027E6ACBDB50, 16 bytes long.
Data: <à 1 ÷ > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027E6ACBD2E0, 16 bytes long.
Data: < 1 ÷ > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027E6ACBDEC0, 16 bytes long.
Data: <p 1 ÷ > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027E6ACBE0A0, 16 bytes long.
Data: < À/ ÷ > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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