Task 38644990
| Name | shp2_A20_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5249_4 |
| Workunit | 31589721 |
| Created | 11 May 2026, 11:23:40 UTC |
| Sent | 11 May 2026, 11:23:43 UTC |
| Report deadline | 16 May 2026, 11:23:43 UTC |
| Received | 11 May 2026, 11:40:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 12 min 28 sec |
| CPU time | 10 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 763.57 MB |
| Peak swap size | 7.42 GB |
| Peak disk usage | 4.11 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>
04:27:05 (8352): wrapper (7.9.26016): starting
04:27:05 (8352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
04:27:07 (8352): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:27:07 (8352): 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
04:38:38 (8352): C:/Windows/system32/cmd.exe exited; CPU time 626.125000
04:38:38 (8352): app exit status: 0x16
04:38:38 (8352): 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: 9057039 bytes.
Dumping objects ->
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{3835638} normal block at 0x0000026E1DBE30D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x0000026E1DBE3060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x0000026E1DBE2F80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x0000026E1DBE2EA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x0000026E1F88B700, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x0000026E1F800110, 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) : {3835560} normal block at 0x0000026E1DBDA6A0, 8 bytes long.
Data: < » n > 00 00 BB 1D 6E 02 00 00
{3834734} normal block at 0x0000026E1F800F10, 155 bytes long.
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{3833963} normal block at 0x0000026E1DBDB5A0, 8 bytes long.
Data: < ên n > 00 EA 6E 1F 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026E1DBDEDC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026E1DBD6030, 80 bytes long.
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{295} normal block at 0x0000026E1DBDD310, 32 bytes long.
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{293} normal block at 0x0000026E1DBE41E0, 16 bytes long.
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{290} normal block at 0x0000026E1DBE2F10, 48 bytes long.
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{289} normal block at 0x0000026E1DBE4190, 16 bytes long.
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{288} normal block at 0x0000026E1DBDD250, 32 bytes long.
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{287} normal block at 0x0000026E1DBE42D0, 16 bytes long.
Data: <pô¼ n > 70 F4 BC 1D 6E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026E1DBE4050, 16 bytes long.
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{284} normal block at 0x0000026E1DBE3830, 16 bytes long.
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{283} normal block at 0x0000026E1DBE36A0, 16 bytes long.
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{282} normal block at 0x0000026E1DBE3B50, 16 bytes long.
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{281} normal block at 0x0000026E1DBE43C0, 16 bytes long.
Data: <¨ó¼ n > A8 F3 BC 1D 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026E1DBDC890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000026E1DBE37E0, 16 bytes long.
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{278} normal block at 0x0000026E1DBCF380, 320 bytes long.
Data: <à7¾ n Ƚ n > E0 37 BE 1D 6E 02 00 00 90 C8 BD 1D 6E 02 00 00
{277} normal block at 0x0000026E1DBE3FB0, 16 bytes long.
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{276} normal block at 0x0000026E1DBE3E20, 16 bytes long.
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{275} normal block at 0x0000026E1DBDCD10, 32 bytes long.
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{273} normal block at 0x0000026E1DBDCFB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000026E1DBE4370, 16 bytes long.
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{271} normal block at 0x0000026E1DBE3F10, 16 bytes long.
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{270} normal block at 0x0000026E1DBE4280, 16 bytes long.
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{269} normal block at 0x0000026E1DBE4320, 16 bytes long.
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{268} normal block at 0x0000026E1DBE4230, 16 bytes long.
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{267} normal block at 0x0000026E1DBE4140, 16 bytes long.
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{265} normal block at 0x0000026E1DBE39C0, 16 bytes long.
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{264} normal block at 0x0000026E1DBE2E30, 40 bytes long.
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{263} normal block at 0x0000026E1DBE3970, 16 bytes long.
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{262} normal block at 0x0000026E1DBE3790, 16 bytes long.
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{261} normal block at 0x0000026E1DBDCD70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000026E1DBE40F0, 16 bytes long.
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{259} normal block at 0x0000026E1DBE4920, 992 bytes long.
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{95} normal block at 0x0000026E1DBDD550, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000026E1DBDAD30, 16 bytes long.
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{93} normal block at 0x0000026E1DBCE5D0, 40 bytes long.
Data: <0­½ n PÕ½ n > 30 AD BD 1D 6E 02 00 00 50 D5 BD 1D 6E 02 00 00
{72} normal block at 0x0000026E1DBDA790, 16 bytes long.
Data: < ê);÷ > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026E1DBDA7E0, 16 bytes long.
Data: <@é);÷ > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026E1DBDAE70, 16 bytes long.
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{69} normal block at 0x0000026E1DBDB370, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026E1DBDA9C0, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026E1DBDAFB0, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026E1DBDB550, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026E1DBDB320, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026E1DBDAD80, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026E1DBDABA0, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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