Task 38643403
| Name | shp2_A01_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3583_1 |
| Workunit | 31589592 |
| Created | 7 May 2026, 13:30:09 UTC |
| Sent | 7 May 2026, 13:30:11 UTC |
| Report deadline | 12 May 2026, 13:30:11 UTC |
| Received | 7 May 2026, 18:24:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651952 |
| Run time | 41 min 17 sec |
| CPU time | 27 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,755.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.66 MB |
| Peak swap size | 8.56 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:43:02 (38072): wrapper (7.9.26016): starting
10:43:02 (38072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
10:43:05 (38072): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:43:05 (38072): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
11:23:01 (38072): C:/Windows/system32/cmd.exe exited; CPU time 1631.734375
11:23:01 (38072): app exit status: 0x16
11:23:01 (38072): 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: 52641411 bytes.
Dumping objects ->
{3835285} normal block at 0x0000022922D0B230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x0000022922CE5670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x0000022922CE5590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835252} normal block at 0x0000022922CE54B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x0000022922CE5440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835210} normal block at 0x0000022924A77C80, 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) : {3835197} normal block at 0x0000022922CDE2F0, 8 bytes long.
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{3833961} normal block at 0x0000022922CDE520, 8 bytes long.
Data: <°ÛÌ") > B0 DB CC 22 29 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022922CD1220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022922CD25A0, 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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Data: < sÎ") > 10 73 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
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Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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{291} normal block at 0x0000022922CE6A50, 16 bytes long.
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{290} normal block at 0x0000022922CE60A0, 16 bytes long.
Data: <prÎ") > 70 72 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022922CE5520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000022922CE6AF0, 16 bytes long.
Data: < .Í") > 08 2E CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022922CDFF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000022922CE6640, 16 bytes long.
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{284} normal block at 0x0000022922CE6960, 16 bytes long.
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{283} normal block at 0x0000022922CE68C0, 16 bytes long.
Data: < -Í") > 90 2D CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022922CE6870, 16 bytes long.
Data: <h-Í") > 68 2D CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022922CE6820, 16 bytes long.
Data: <@-Í") > 40 2D CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022922CE67D0, 16 bytes long.
Data: < -Í") > 18 2D CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022922CE0260, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000022922CE6DC0, 16 bytes long.
Data: <ð,Í") > F0 2C CD 22 29 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022922CD2CF0, 320 bytes long.
Data: <ÀmÎ") ` Î") > C0 6D CE 22 29 02 00 00 60 02 CE 22 29 02 00 00
{276} normal block at 0x0000022922CE6050, 16 bytes long.
Data: <PrÎ") > 50 72 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022922CE6410, 16 bytes long.
Data: <(rÎ") > 28 72 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022922CE0080, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000022922CE6F50, 16 bytes long.
Data: < rÎ") > 00 72 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022922CE02C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000022922CE64B0, 16 bytes long.
Data: <HqÎ") > 48 71 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022922CE63C0, 16 bytes long.
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{269} normal block at 0x0000022922CE6FA0, 16 bytes long.
Data: <øpÎ") > F8 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022922CE6190, 16 bytes long.
Data: <ÐpÎ") > D0 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022922CE6370, 16 bytes long.
Data: <¨pÎ") > A8 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022922CE66E0, 16 bytes long.
Data: < pÎ") > 80 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022922CE6D70, 16 bytes long.
Data: <PWÎ") > 50 57 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022922CE5750, 40 bytes long.
Data: <pmÎ") |§$) > 70 6D CE 22 29 02 00 00 80 7C A7 24 29 02 00 00
{262} normal block at 0x0000022922CE6F00, 16 bytes long.
Data: <`pÎ") > 60 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022922CE69B0, 16 bytes long.
Data: <8pÎ") > 38 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022922CDFEA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000022922CE6280, 16 bytes long.
Data: < pÎ") > 10 70 CE 22 29 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022922CE7010, 992 bytes long.
Data: < bÎ")  þÍ") > 80 62 CE 22 29 02 00 00 A0 FE CD 22 29 02 00 00
{94} normal block at 0x0000022922CDFBA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000022922CDD940, 16 bytes long.
Data: < ×Ì") > 10 D7 CC 22 29 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000022922CCD710, 40 bytes long.
Data: <@ÙÍ")  ûÍ") > 40 D9 CD 22 29 02 00 00 A0 FB CD 22 29 02 00 00
{71} normal block at 0x0000022922CDE5C0, 16 bytes long.
Data: < ê Úö > 80 EA 00 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022922CDE1B0, 16 bytes long.
Data: <@é Úö > 40 E9 00 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022922CDE0C0, 16 bytes long.
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{68} normal block at 0x0000022922CDDC10, 16 bytes long.
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{67} normal block at 0x0000022922CDDE40, 16 bytes long.
Data: <P ýÙö > 50 04 FD D9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022922CDDA80, 16 bytes long.
Data: <0 ýÙö > 30 04 FD D9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022922CDDDF0, 16 bytes long.
Data: <à ýÙö > E0 02 FD D9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022922CDD800, 16 bytes long.
Data: < ýÙö > 10 04 FD D9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022922CDD6C0, 16 bytes long.
Data: <p ýÙö > 70 04 FD D9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022922CDE4D0, 16 bytes long.
Data: < ÀûÙö > 18 C0 FB D9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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