Task 38638986
| Name | p38_3_A34_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND9975_0 |
| Workunit | 31586651 |
| Created | 30 Apr 2026, 13:10:21 UTC |
| Sent | 30 Apr 2026, 13:10:24 UTC |
| Report deadline | 5 May 2026, 13:10:24 UTC |
| Received | 30 Apr 2026, 18:21:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652297 |
| Run time | 4 hours 58 min 15 sec |
| CPU time | 4 hours 58 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,498.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.27 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:24:39 (152324): wrapper (7.9.26016): starting
21:24:39 (152324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
21:24:40 (152324): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:24:40 (152324): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
02:19:35 (152324): C:/Windows/system32/cmd.exe exited; CPU time 17895.828125
02:19:35 (152324): app exit status: 0x16
02:19:35 (152324): 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: 270515041 bytes.
Dumping objects ->
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Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x000002150C79D0D0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000002150C79CB20, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835296} normal block at 0x000002150C79C2D0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000002150AA74DB0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835254} normal block at 0x000002150C7E5600, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x000002150C7FE160, 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) : {3835240} normal block at 0x000002150AA6D430, 8 bytes long.
Data: < ú > 00 00 FA 0A 15 02 00 00
{3834589} normal block at 0x000002150C7FDBE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002150AA6DAC0, 8 bytes long.
Data: < إ > 00 D8 A5 0A 15 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002150AA60FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002150AA61BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002150AA75960, 16 bytes long.
Data: <(i§ > 28 69 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
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Data: < i§ > 00 69 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002150AA702D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002150AA76220, 16 bytes long.
Data: <Øh§ > D8 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
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Data: <°h§ > B0 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002150AA75AF0, 16 bytes long.
Data: < h§ > 88 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002150AA75D70, 16 bytes long.
Data: <`h§ > 60 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002150AA74BF0, 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 0x000002150AA75730, 16 bytes long.
Data: <¸µ¥ > B8 B5 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002150AA6FB50, 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 0x000002150AA763B0, 16 bytes long.
Data: < µ¥ > 90 B5 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002150AA76590, 16 bytes long.
Data: <hµ¥ > 68 B5 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002150AA75FF0, 16 bytes long.
Data: <@µ¥ > 40 B5 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002150AA75E10, 16 bytes long.
Data: < µ¥ > 18 B5 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002150AA762C0, 16 bytes long.
Data: <ð´¥ > F0 B4 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002150AA76310, 16 bytes long.
Data: <È´¥ > C8 B4 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002150AA6FFD0, 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 0x000002150AA75690, 16 bytes long.
Data: < ´¥ > A0 B4 A5 0A 15 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002150AA5B4A0, 320 bytes long.
Data: < V§ Ðÿ¦ > 90 56 A7 0A 15 02 00 00 D0 FF A6 0A 15 02 00 00
{278} normal block at 0x000002150AA761D0, 16 bytes long.
Data: <@h§ > 40 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002150AA758C0, 16 bytes long.
Data: < h§ > 18 68 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002150AA70210, 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 0x000002150AA75F50, 16 bytes long.
Data: <ðg§ > F0 67 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002150AA6F610, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002150AA76360, 16 bytes long.
Data: <8g§ > 38 67 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002150AA76270, 16 bytes long.
Data: < g§ > 10 67 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002150AA75640, 16 bytes long.
Data: <èf§ > E8 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002150AA75870, 16 bytes long.
Data: <Àf§ > C0 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002150AA756E0, 16 bytes long.
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{268} normal block at 0x000002150AA75780, 16 bytes long.
Data: <pf§ > 70 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002150AA76180, 16 bytes long.
Data: < O§ > 00 4F A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002150AA74F00, 40 bytes long.
Data: < a§ V~ > 80 61 A7 0A 15 02 00 00 00 56 7E 0C 15 02 00 00
{264} normal block at 0x000002150AA764A0, 16 bytes long.
Data: <Pf§ > 50 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002150AA76090, 16 bytes long.
Data: <(f§ > 28 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002150AA6F790, 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 0x000002150AA764F0, 16 bytes long.
Data: < f§ > 00 66 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002150AA76600, 992 bytes long.
Data: <ðd§ ÷¦ > F0 64 A7 0A 15 02 00 00 90 F7 A6 0A 15 02 00 00
{96} normal block at 0x000002150AA70150, 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 0x000002150AA6DBB0, 16 bytes long.
Data: <0Q§ > 30 51 A7 0A 15 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002150AA75130, 40 bytes long.
Data: <°Û¦ P § > B0 DB A6 0A 15 02 00 00 50 01 A7 0A 15 02 00 00
{73} normal block at 0x000002150AA6D930, 16 bytes long.
Data: < êôZ÷ > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002150AA6DC00, 16 bytes long.
Data: <@éôZ÷ > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002150AA6DA20, 16 bytes long.
Data: <øWñZ÷ > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002150AA6D6B0, 16 bytes long.
Data: <ØWñZ÷ > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002150AA6D570, 16 bytes long.
Data: <P ñZ÷ > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002150AA6D660, 16 bytes long.
Data: <0 ñZ÷ > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002150AA6D7A0, 16 bytes long.
Data: <à ñZ÷ > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002150AA6E060, 16 bytes long.
Data: < ñZ÷ > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002150AA6D3E0, 16 bytes long.
Data: <p ñZ÷ > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002150AA6E150, 16 bytes long.
Data: < ÀïZ÷ > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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