Task 38643349
| Name | shp2_A12_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6809_1 |
| Workunit | 31589662 |
| Created | 7 May 2026, 12:48:01 UTC |
| Sent | 7 May 2026, 12:48:09 UTC |
| Report deadline | 12 May 2026, 12:48:09 UTC |
| Received | 7 May 2026, 15:45:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606178 |
| Run time | 2 hours 56 min 10 sec |
| CPU time | 2 hours 56 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,205.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 894.60 MB |
| Peak swap size | 7.19 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:49:17 (33076): wrapper (7.9.26016): starting
14:49:17 (33076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
14:49:19 (33076): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:49:19 (33076): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
17:43:46 (33076): C:/Windows/system32/cmd.exe exited; CPU time 10570.687500
17:43:46 (33076): app exit status: 0x16
17:43:46 (33076): 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: 201527861 bytes.
Dumping objects ->
{3835258} normal block at 0x0000026EC167B740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000026EC167C2A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x0000026EC1656990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835225} normal block at 0x0000026EC1656840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x0000026EC1656680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835183} normal block at 0x0000026EC3257330, 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) : {3835170} normal block at 0x0000026EC164C2D0, 8 bytes long.
Data: < Án > 00 00 9D C1 6E 02 00 00
{3833963} normal block at 0x0000026EC164C000, 8 bytes long.
Data: <`k+Ãn > 60 6B 2B C3 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026EC1652D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026EC163FE90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000026EC1657630, 16 bytes long.
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Data: <°‚eÁn > B0 82 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026EC164F900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000026EC1657090, 16 bytes long.
Data: < ‚eÁn > 88 82 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026EC1657810, 16 bytes long.
Data: <`‚eÁn > 60 82 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026EC16575E0, 16 bytes long.
Data: <8‚eÁn > 38 82 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026EC1657F40, 16 bytes long.
Data: < ‚eÁn > 10 82 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026EC1656760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000026EC16579A0, 16 bytes long.
Data: <h dÁn > 68 04 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026EC164F7E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000026EC1657DB0, 16 bytes long.
Data: <@ dÁn > 40 04 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026EC1657950, 16 bytes long.
Data: < dÁn > 18 04 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026EC1657540, 16 bytes long.
Data: <ð dÁn > F0 03 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026EC1657D10, 16 bytes long.
Data: <È dÁn > C8 03 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026EC1657C20, 16 bytes long.
Data: <  dÁn > A0 03 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026EC1657EA0, 16 bytes long.
Data: <x dÁn > 78 03 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026EC16503E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000026EC1657BD0, 16 bytes long.
Data: <P dÁn > 50 03 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026EC1640350, 320 bytes long.
Data: <Ð{eÁn à eÁn > D0 7B 65 C1 6E 02 00 00 E0 03 65 C1 6E 02 00 00
{277} normal block at 0x0000026EC1657A40, 16 bytes long.
Data: <ð eÁn > F0 81 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026EC16573B0, 16 bytes long.
Data: <È eÁn > C8 81 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026EC164FF00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000026EC1657B80, 16 bytes long.
Data: <  eÁn > A0 81 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026EC164FD80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000026EC1657B30, 16 bytes long.
Data: <è eÁn > E8 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026EC1657EF0, 16 bytes long.
Data: <À eÁn > C0 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026EC1657040, 16 bytes long.
Data: < eÁn > 98 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026EC16579F0, 16 bytes long.
Data: <p eÁn > 70 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026EC1656FF0, 16 bytes long.
Data: <H eÁn > 48 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026EC1657590, 16 bytes long.
Data: < eÁn > 20 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026EC1657AE0, 16 bytes long.
Data: <àjeÁn > E0 6A 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026EC1656AE0, 40 bytes long.
Data: <àzeÁn 0s%Ãn > E0 7A 65 C1 6E 02 00 00 30 73 25 C3 6E 02 00 00
{263} normal block at 0x0000026EC1657770, 16 bytes long.
Data: < eÁn > 00 80 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026EC1657900, 16 bytes long.
Data: <Ø eÁn > D8 7F 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026EC164F660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000026EC1657C70, 16 bytes long.
Data: <° eÁn > B0 7F 65 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026EC1657FB0, 992 bytes long.
Data: <p|eÁn `ödÁn > 70 7C 65 C1 6E 02 00 00 60 F6 64 C1 6E 02 00 00
{95} normal block at 0x0000026EC164F8A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000026EC164BAB0, 16 bytes long.
Data: <À dÁn > C0 0E 64 C1 6E 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000026EC1640EC0, 40 bytes long.
Data: <°ºdÁn  ødÁn > B0 BA 64 C1 6E 02 00 00 A0 F8 64 C1 6E 02 00 00
{72} normal block at 0x0000026EC164C230, 16 bytes long.
Data: < ê Ñ÷ > 80 EA 99 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026EC164B8D0, 16 bytes long.
Data: <@é Ñ÷ > 40 E9 99 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026EC164B600, 16 bytes long.
Data: <øW–Ñ÷ > F8 57 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026EC164B7E0, 16 bytes long.
Data: <ØW–Ñ÷ > D8 57 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026EC164BD80, 16 bytes long.
Data: <P –Ñ÷ > 50 04 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026EC164B4C0, 16 bytes long.
Data: <0 –Ñ÷ > 30 04 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026EC164C140, 16 bytes long.
Data: <à –Ñ÷ > E0 02 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026EC164BB50, 16 bytes long.
Data: < –Ñ÷ > 10 04 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026EC164B880, 16 bytes long.
Data: <p –Ñ÷ > 70 04 96 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026EC164C0A0, 16 bytes long.
Data: < À”Ñ÷ > 18 C0 94 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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