Task 38644000
| Name | shp2_A22_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1086_4 |
| Workunit | 31589748 |
| Created | 8 May 2026, 0:51:59 UTC |
| Sent | 8 May 2026, 0:52:05 UTC |
| Report deadline | 13 May 2026, 0:52:05 UTC |
| Received | 8 May 2026, 2:20:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562192 |
| Run time | 1 hours 19 min 5 sec |
| CPU time | 1 hours 19 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,189.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 800.22 MB |
| Peak swap size | 5.41 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:15:49 (8668): wrapper (7.9.26016): starting
21:15:49 (8668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
21:15:53 (8668): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:15:53 (8668): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
22:18:51 (8668): C:/Windows/system32/cmd.exe exited; CPU time 4745.140625
22:18:51 (8668): app exit status: 0x16
22:18:51 (8668): 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: 67692481 bytes.
Dumping objects ->
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{3835258} normal block at 0x0000019154D35240, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000019154D351D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x0000019154D34C90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000019154D35160, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x0000019156A0AA20, 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) : {3835181} normal block at 0x0000019154D2E010, 8 bytes long.
Data: < U‘ > 00 00 1A 55 91 01 00 00
{3833965} normal block at 0x0000019154D2D610, 8 bytes long.
Data: <pÙÑT‘ > 70 D9 D1 54 91 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019154D21620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <`kÓT‘ > 60 6B D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019154D318B0, 32 bytes long.
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Data: <8kÓT‘ > 38 6B D3 54 91 01 00 00 00 00 00 00 00 00 00 00
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Data: < kÓT‘ > 10 6B D3 54 91 01 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x0000019154D34F30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000019154D36700, 16 bytes long.
Data: <È+ÒT‘ > C8 2B D2 54 91 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019154D313D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000019154D35C60, 16 bytes long.
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{286} normal block at 0x0000019154D35EE0, 16 bytes long.
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{285} normal block at 0x0000019154D36480, 16 bytes long.
Data: <P+ÒT‘ > 50 2B D2 54 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019154D35A80, 16 bytes long.
Data: <(+ÒT‘ > 28 2B D2 54 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019154D36390, 16 bytes long.
Data: < +ÒT‘ > 00 2B D2 54 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019154D35C10, 16 bytes long.
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{281} normal block at 0x0000019154D30EF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000019154D36340, 16 bytes long.
Data: <°*ÒT‘ > B0 2A D2 54 91 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019154D22AB0, 320 bytes long.
Data: <@cÓT‘ ð ÓT‘ > 40 63 D3 54 91 01 00 00 F0 0E D3 54 91 01 00 00
{278} normal block at 0x0000019154D362F0, 16 bytes long.
Data: < jÓT‘ > A0 6A D3 54 91 01 00 00 00 00 00 00 00 00 00 00
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Data: <xjÓT‘ > 78 6A D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019154D31130, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000019154D36570, 16 bytes long.
Data: <PjÓT‘ > 50 6A D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019154D31A30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: < iÓT‘ > 98 69 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x0000019154D35A30, 16 bytes long.
Data: <HiÓT‘ > 48 69 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019154D35E90, 16 bytes long.
Data: < iÓT‘ > 20 69 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019154D358F0, 16 bytes long.
Data: <øhÓT‘ > F8 68 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019154D35DF0, 16 bytes long.
Data: <ÐhÓT‘ > D0 68 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019154D35D00, 16 bytes long.
Data: <°RÓT‘ > B0 52 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019154D352B0, 40 bytes long.
Data: < ]ÓT‘ ª V‘ > 00 5D D3 54 91 01 00 00 20 AA A0 56 91 01 00 00
{264} normal block at 0x0000019154D359E0, 16 bytes long.
Data: <°hÓT‘ > B0 68 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019154D36110, 16 bytes long.
Data: < hÓT‘ > 88 68 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019154D30E90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000019154D358A0, 16 bytes long.
Data: <`hÓT‘ > 60 68 D3 54 91 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019154D36860, 992 bytes long.
Data: < XÓT‘ ÓT‘ > A0 58 D3 54 91 01 00 00 90 0E D3 54 91 01 00 00
{96} normal block at 0x0000019154D31C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000019154D2D520, 16 bytes long.
Data: <ÐÔÑT‘ > D0 D4 D1 54 91 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000019154D1D4D0, 40 bytes long.
Data: < ÕÒT‘ ÓT‘ > 20 D5 D2 54 91 01 00 00 10 1C D3 54 91 01 00 00
{73} normal block at 0x0000019154D2D390, 16 bytes long.
Data: < ê´4ö > 80 EA B4 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019154D2DB10, 16 bytes long.
Data: <@é´4ö > 40 E9 B4 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019154D2D890, 16 bytes long.
Data: <øW±4ö > F8 57 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019154D2DCF0, 16 bytes long.
Data: <ØW±4ö > D8 57 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019154D2D250, 16 bytes long.
Data: <P ±4ö > 50 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019154D2DBB0, 16 bytes long.
Data: <0 ±4ö > 30 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019154D2D700, 16 bytes long.
Data: <à ±4ö > E0 02 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019154D2DD40, 16 bytes long.
Data: < ±4ö > 10 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019154D2D5C0, 16 bytes long.
Data: <p ±4ö > 70 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019154D2D2F0, 16 bytes long.
Data: < À¯4ö > 18 C0 AF 34 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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