Task 38643810
| Name | shp2_A07_A24_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7742_2 |
| Workunit | 31589619 |
| Created | 7 May 2026, 19:51:16 UTC |
| Sent | 7 May 2026, 19:51:21 UTC |
| Report deadline | 12 May 2026, 19:51:21 UTC |
| Received | 7 May 2026, 19:57:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615534 |
| Run time | 4 min 10 sec |
| CPU time | 2 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,067.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 715.70 MB |
| Peak swap size | 3.82 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
21:52:55 (11196): wrapper (7.9.26016): starting
21:52:55 (11196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
21:52:57 (11196): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:57 (11196): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
21:55:36 (11196): C:/Windows/system32/cmd.exe exited; CPU time 137.703125
21:55:36 (11196): app exit status: 0x16
21:55:36 (11196): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 1862969 bytes.
Dumping objects ->
{3835311} normal block at 0x000001D093019DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001D093019E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001D092FF4F10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001D092FF4EA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001D092FF4E30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001D094B682C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001D093059AE0, 141 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) : {3835222} normal block at 0x000001D092FEE480, 8 bytes long.
Data: < L“Ð > 00 00 4C 93 D0 01 00 00
{3834575} normal block at 0x000001D093059C80, 141 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 0x000001D092FEE840, 8 bytes long.
Data: <°H¿”Ð > B0 48 BF 94 D0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D092FF1210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D092FE5E60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D092FF5F60, 16 bytes long.
Data: < gÿ’Ð > 08 67 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D092FF6230, 16 bytes long.
Data: <àfÿ’Ð > E0 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D092FEF440, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D092FF56F0, 16 bytes long.
Data: <¸fÿ’Ð > B8 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D092FF5AB0, 16 bytes long.
Data: < fÿ’Ð > 90 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D092FF5E70, 16 bytes long.
Data: <hfÿ’Ð > 68 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D092FF5970, 16 bytes long.
Data: <@fÿ’Ð > 40 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D092FF4B20, 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 0x000001D092FF5D80, 16 bytes long.
Data: <øŽþ’Ð > F8 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D092FEF9E0, 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 0x000001D092FF5790, 16 bytes long.
Data: <ÐŽþ’Ð > D0 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D092FF5C90, 16 bytes long.
Data: <¨Žþ’Ð > A8 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D092FF5A10, 16 bytes long.
Data: < Žþ’Ð > 80 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D092FF60F0, 16 bytes long.
Data: <XŽþ’Ð > 58 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D092FF61E0, 16 bytes long.
Data: <0Žþ’Ð > 30 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D092FF5D30, 16 bytes long.
Data: < Žþ’Ð > 08 8E FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D092FEF740, 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 0x000001D092FF6140, 16 bytes long.
Data: <à þ’Ð > E0 8D FE 92 D0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D092FE8DE0, 320 bytes long.
Data: <@aÿ’Ð @÷þ’Ð > 40 61 FF 92 D0 01 00 00 40 F7 FE 92 D0 01 00 00
{274} normal block at 0x000001D092FF58D0, 16 bytes long.
Data: < fÿ’Ð > 20 66 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D092FF5920, 16 bytes long.
Data: <øeÿ’Ð > F8 65 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D092FEF980, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D092FF5510, 16 bytes long.
Data: <Ðeÿ’Ð > D0 65 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D092FEFAA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D092FF57E0, 16 bytes long.
Data: < eÿ’Ð > 18 65 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D092FF5830, 16 bytes long.
Data: <ðdÿ’Ð > F0 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D092FF5A60, 16 bytes long.
Data: <Èdÿ’Ð > C8 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D092FF5CE0, 16 bytes long.
Data: < dÿ’Ð > A0 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D092FF5C40, 16 bytes long.
Data: <xdÿ’Ð > 78 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D092FF54C0, 16 bytes long.
Data: <Pdÿ’Ð > 50 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D092FF5470, 16 bytes long.
Data: <ÐIÿ’Ð > D0 49 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D092FF49D0, 40 bytes long.
Data: <pTÿ’Ð À‚¶”Ð > 70 54 FF 92 D0 01 00 00 C0 82 B6 94 D0 01 00 00
{260} normal block at 0x000001D092FF5880, 16 bytes long.
Data: <0dÿ’Ð > 30 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D092FF5E20, 16 bytes long.
Data: < dÿ’Ð > 08 64 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D092FEFF20, 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 0x000001D092FF60A0, 16 bytes long.
Data: <àcÿ’Ð > E0 63 FF 92 D0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D092FF63E0, 992 bytes long.
Data: < `ÿ’Ð ÿþ’Ð > A0 60 FF 92 D0 01 00 00 20 FF FE 92 D0 01 00 00
{92} normal block at 0x000001D092FEF6E0, 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 0x000001D092FEE7F0, 16 bytes long.
Data: < Ñý’Ð > 90 D1 FD 92 D0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D092FDD190, 40 bytes long.
Data: <ðçþ’Ð àöþ’Ð > F0 E7 FE 92 D0 01 00 00 E0 F6 FE 92 D0 01 00 00
{69} normal block at 0x000001D092FEE430, 16 bytes long.
Data: < êÙeö > 80 EA D9 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D092FEEDE0, 16 bytes long.
Data: <@éÙeö > 40 E9 D9 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D092FEE700, 16 bytes long.
Data: <øWÖeö > F8 57 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D092FEF010, 16 bytes long.
Data: <ØWÖeö > D8 57 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D092FEE980, 16 bytes long.
Data: <P Öeö > 50 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D092FEE930, 16 bytes long.
Data: <0 Öeö > 30 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D092FEF150, 16 bytes long.
Data: <à Öeö > E0 02 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D092FEE9D0, 16 bytes long.
Data: < Öeö > 10 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D092FEE750, 16 bytes long.
Data: <p Öeö > 70 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D092FEEC00, 16 bytes long.
Data: < ÀÔeö > 18 C0 D4 65 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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