Task 38643581
| Name | shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_6 |
| Workunit | 31589631 |
| Created | 7 May 2026, 15:51:45 UTC |
| Sent | 7 May 2026, 15:51:49 UTC |
| Report deadline | 12 May 2026, 15:51:49 UTC |
| Received | 7 May 2026, 16:54:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 3 min 40 sec |
| CPU time | 2 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 940.73 MB |
| Peak swap size | 13.31 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>
09:50:16 (17640): wrapper (7.9.26016): starting
09:50:16 (17640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
09:50:21 (17640): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:50:21 (17640): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
09:52:44 (17640): C:/Windows/system32/cmd.exe exited; CPU time 125.203125
09:52:44 (17640): app exit status: 0x16
09:52:44 (17640): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 1663019 bytes.
Dumping objects ->
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{3835309} normal block at 0x0000022EFE763C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x0000022EFE763910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x0000022EFCB16DD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x0000022EFCB16D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x0000022EFE7D80B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000022EFCB3BBD0, 155 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) : {3835231} normal block at 0x0000022EFCB0A6E0, 8 bytes long.
Data: < §ü. > 00 00 A7 FC 2E 02 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000022EFCB0A780, 8 bytes long.
Data: <°z†þ. > B0 7A 86 FE 2E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022EFCB10EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022EFCB060A0, 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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{293} normal block at 0x0000022EFCB0E9D0, 32 bytes long.
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{292} normal block at 0x0000022EFCB17BD0, 16 bytes long.
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{291} normal block at 0x0000022EFCB180D0, 16 bytes long.
Data: <0…±ü. > 30 85 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
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Data: < …±ü. > 08 85 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022EFCB17860, 16 bytes long.
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{288} normal block at 0x0000022EFCB16AC0, 48 bytes long.
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{287} normal block at 0x0000022EFCB17810, 16 bytes long.
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{286} normal block at 0x0000022EFCB0EF10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022EFCB177C0, 16 bytes long.
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{283} normal block at 0x0000022EFCB17400, 16 bytes long.
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{282} normal block at 0x0000022EFCB17720, 16 bytes long.
Data: <д¯ü. > D0 B4 AF FC 2E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022EFCB17680, 16 bytes long.
Data: <¨´¯ü. > A8 B4 AF FC 2E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022EFCB17630, 16 bytes long.
Data: < ´¯ü. > 80 B4 AF FC 2E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022EFCB176D0, 16 bytes long.
Data: <X´¯ü. > 58 B4 AF FC 2E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022EFCB0E310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022EFCB18170, 16 bytes long.
Data: <0´¯ü. > 30 B4 AF FC 2E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022EFCAFB430, 320 bytes long.
Data: <p ±ü. ã°ü. > 70 81 B1 FC 2E 02 00 00 10 E3 B0 FC 2E 02 00 00
{275} normal block at 0x0000022EFCB175E0, 16 bytes long.
Data: <À„±ü. > C0 84 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022EFCB18080, 16 bytes long.
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{273} normal block at 0x0000022EFCB0EE50, 32 bytes long.
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{272} normal block at 0x0000022EFCB17590, 16 bytes long.
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{271} normal block at 0x0000022EFCB0E490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022EFCB179A0, 16 bytes long.
Data: <¸ƒ±ü. > B8 83 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022EFCB18030, 16 bytes long.
Data: < ƒ±ü. > 90 83 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022EFCB17F90, 16 bytes long.
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{267} normal block at 0x0000022EFCB17360, 16 bytes long.
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{266} normal block at 0x0000022EFCB17540, 16 bytes long.
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{265} normal block at 0x0000022EFCB17310, 16 bytes long.
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{263} normal block at 0x0000022EFCB174F0, 16 bytes long.
Data: <pi±ü. > 70 69 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022EFCB16970, 40 bytes long.
Data: <ðt±ü. ° }þ. > F0 74 B1 FC 2E 02 00 00 B0 80 7D FE 2E 02 00 00
{261} normal block at 0x0000022EFCB174A0, 16 bytes long.
Data: <Ђ±ü. > D0 82 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022EFCB17D10, 16 bytes long.
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{259} normal block at 0x0000022EFCB0E370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022EFCB17EA0, 16 bytes long.
Data: < ⱟ. > 80 82 B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022EFCB18280, 992 bytes long.
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{93} normal block at 0x0000022EFCB0E4F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022EFCB0B1D0, 16 bytes long.
Data: < l±ü. > 80 6C B1 FC 2E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022EFCB16C80, 40 bytes long.
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{70} normal block at 0x0000022EFCB0AE10, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022EFCB0AC80, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022EFCB0B540, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022EFCB0ADC0, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022EFCB0B180, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022EFCB0A8C0, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022EFCB0B130, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022EFCB0B360, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022EFCB0AEB0, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022EFCB0A960, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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