Task 38643749
| Name | shp2_A10_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4499_2 |
| Workunit | 31589643 |
| Created | 7 May 2026, 18:29:18 UTC |
| Sent | 7 May 2026, 18:29:27 UTC |
| Report deadline | 12 May 2026, 18:29:27 UTC |
| Received | 8 May 2026, 6:11:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616003 |
| Run time | 2 min 4 sec |
| CPU time | 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,912.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.93 MB |
| Peak swap size | 5.55 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:08:24 (32084): wrapper (7.9.26016): starting
08:08:24 (32084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
08:08:25 (32084): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:08:25 (32084): 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 'E:\Boinc\Data\slots\1\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 'E:\Boinc\Data\slots\1\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 "E:\Boinc\Data\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\1\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
08:09:33 (32084): C:/Windows/system32/cmd.exe exited; CPU time 32.656250
08:09:33 (32084): app exit status: 0x16
08:09:33 (32084): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 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: 1151129 bytes.
Dumping objects ->
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{3835646} normal block at 0x0000023E37A8AE00, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835635} normal block at 0x0000023E37A8ABC0, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835624} normal block at 0x0000023E37A8A620, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835613} normal block at 0x0000023E37A8ADA0, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{3835582} normal block at 0x0000023E37940D80, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835571} normal block at 0x0000023E35EC3BC0, 255 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) : {3835568} normal block at 0x0000023E35EBC4B0, 8 bytes long.
Data: < &6> > 00 00 26 36 3E 02 00 00
{3834761} normal block at 0x0000023E35EC3A80, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000023E35EBC550, 8 bytes long.
Data: <0ë”7> > 30 EB 94 37 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E35EC3940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023E35EB9350, 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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{292} normal block at 0x0000023E35ECB450, 32 bytes long.
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Data: <àøì5> > E0 F8 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x0000023E35ECF1B0, 16 bytes long.
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{287} normal block at 0x0000023E35EC9010, 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 0x0000023E35ECEFD0, 16 bytes long.
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{285} normal block at 0x0000023E35ECB5D0, 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 0x0000023E35ECEC10, 16 bytes long.
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{282} normal block at 0x0000023E35ECE9E0, 16 bytes long.
Data: <xŠë5> > 78 8A EB 35 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E35ECEBC0, 16 bytes long.
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{280} normal block at 0x0000023E35ECEF30, 16 bytes long.
Data: <(Šë5> > 28 8A EB 35 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E35ECE800, 16 bytes long.
Data: < Šë5> > 00 8A EB 35 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E35ECF200, 16 bytes long.
Data: <؉ë5> > D8 89 EB 35 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E35ECB9F0, 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 0x0000023E35ECF430, 16 bytes long.
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{275} normal block at 0x0000023E35EB89B0, 320 bytes long.
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{274} normal block at 0x0000023E35ECF160, 16 bytes long.
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{273} normal block at 0x0000023E35ECE710, 16 bytes long.
Data: <Høì5> > 48 F8 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023E35ECB270, 32 bytes long.
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{271} normal block at 0x0000023E35ECE6C0, 16 bytes long.
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{270} normal block at 0x0000023E35ECB570, 32 bytes long.
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{269} normal block at 0x0000023E35ECEB70, 16 bytes long.
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{268} normal block at 0x0000023E35ECEDF0, 16 bytes long.
Data: <@֓5> > 40 F7 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023E35ECE990, 16 bytes long.
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{266} normal block at 0x0000023E35ECF2A0, 16 bytes long.
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{265} normal block at 0x0000023E35ECF2F0, 16 bytes long.
Data: <Èöì5> > C8 F6 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023E35ECF250, 16 bytes long.
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{262} normal block at 0x0000023E35ECEEE0, 16 bytes long.
Data: <°’ì5> > B0 92 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023E35EC92B0, 40 bytes long.
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{260} normal block at 0x0000023E35ECF0C0, 16 bytes long.
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{259} normal block at 0x0000023E35ECEC60, 16 bytes long.
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{258} normal block at 0x0000023E35ECB930, 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 0x0000023E35ECED00, 16 bytes long.
Data: <0öì5> > 30 F6 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023E35ECF630, 992 bytes long.
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{92} normal block at 0x0000023E35ECAFD0, 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 0x0000023E35EBB8D0, 16 bytes long.
Data: <À•ì5> > C0 95 EC 35 3E 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023E35EC95C0, 40 bytes long.
Data: <иë5> Яì5> > D0 B8 EB 35 3E 02 00 00 D0 AF EC 35 3E 02 00 00
{69} normal block at 0x0000023E35EBC000, 16 bytes long.
Data: < êÓøö > 80 EA D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023E35EBC460, 16 bytes long.
Data: <@éÓøö > 40 E9 D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023E35EBB880, 16 bytes long.
Data: <øWÐøö > F8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023E35EBBFB0, 16 bytes long.
Data: <ØWÐøö > D8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E35EBC410, 16 bytes long.
Data: <P Ðøö > 50 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E35EBBD80, 16 bytes long.
Data: <0 Ðøö > 30 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E35EBBD30, 16 bytes long.
Data: <à Ðøö > E0 02 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E35EBBCE0, 16 bytes long.
Data: < Ðøö > 10 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E35EBC6E0, 16 bytes long.
Data: <p Ðøö > 70 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E35EBC280, 16 bytes long.
Data: < ÀÎøö > 18 C0 CE F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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