Task 38644364
| Name | shp2_A10_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4499_6 |
| Workunit | 31589643 |
| Created | 8 May 2026, 14:09:50 UTC |
| Sent | 8 May 2026, 14:09:53 UTC |
| Report deadline | 13 May 2026, 14:09:53 UTC |
| Received | 8 May 2026, 14:21:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 2 min 39 sec |
| CPU time | 1 min 10 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 | 757.84 MB |
| Peak swap size | 13.32 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>
07:18:22 (16324): wrapper (7.9.26016): starting
07:18:22 (16324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
07:18:29 (16324): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:18:29 (16324): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
07:20:03 (16324): C:/Windows/system32/cmd.exe exited; CPU time 70.593750
07:20:03 (16324): app exit status: 0x16
07:20:03 (16324): 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: 1067967 bytes.
Dumping objects ->
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{3835309} normal block at 0x000002D327B135B0, 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 0x000002D327B13AF0, 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 0x000002D325D54F00, 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 0x000002D325D54E90, 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 0x000002D327AB7AD0, 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 0x000002D325D7A570, 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 0x000002D325D4A9C0, 8 bytes long.
Data: < Ò%Ó > 00 00 D2 25 D3 02 00 00
{3834583} normal block at 0x000002D325D7A810, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002D325D4AEC0, 8 bytes long.
Data: < CÕ%Ó > A0 43 D5 25 D3 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002D325D517D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002D325D45EC0, 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 0x000002D325D4F0F0, 32 bytes long.
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{292} normal block at 0x000002D325D556F0, 16 bytes long.
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{291} normal block at 0x000002D325D55790, 16 bytes long.
Data: <ÐgÕ%Ó > D0 67 D5 25 D3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D325D55C40, 16 bytes long.
Data: <¨gÕ%Ó > A8 67 D5 25 D3 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D325D55600, 16 bytes long.
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{288} normal block at 0x000002D325D549C0, 48 bytes long.
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{287} normal block at 0x000002D325D561E0, 16 bytes long.
Data: <xèÓ%Ó > 78 E8 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D325D4EF10, 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 0x000002D325D55920, 16 bytes long.
Data: <PèÓ%Ó > 50 E8 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D325D55FB0, 16 bytes long.
Data: <(èÓ%Ó > 28 E8 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D325D56050, 16 bytes long.
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{281} normal block at 0x000002D325D55880, 16 bytes long.
Data: <ØçÓ%Ó > D8 E7 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D325D555B0, 16 bytes long.
Data: <°çÓ%Ó > B0 E7 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D325D56000, 16 bytes long.
Data: < çÓ%Ó > 88 E7 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D325D4E490, 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 0x000002D325D56460, 16 bytes long.
Data: <`çÓ%Ó > 60 E7 D3 25 D3 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D325D3E760, 320 bytes long.
Data: <`dÕ%Ó äÔ%Ó > 60 64 D5 25 D3 02 00 00 90 E4 D4 25 D3 02 00 00
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{274} normal block at 0x000002D325D55740, 16 bytes long.
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{273} normal block at 0x000002D325D4F090, 32 bytes long.
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{271} normal block at 0x000002D325D4E7F0, 32 bytes long.
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{270} normal block at 0x000002D325D56320, 16 bytes long.
Data: <XfÕ%Ó > 58 66 D5 25 D3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D325D55BF0, 16 bytes long.
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{265} normal block at 0x000002D325D55AB0, 16 bytes long.
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{263} normal block at 0x000002D325D56370, 16 bytes long.
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{262} normal block at 0x000002D325D54B80, 40 bytes long.
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{261} normal block at 0x000002D325D556A0, 16 bytes long.
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{260} normal block at 0x000002D325D55F60, 16 bytes long.
Data: <HeÕ%Ó > 48 65 D5 25 D3 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D325D4EC70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{92} normal block at 0x000002D325D4A740, 16 bytes long.
Data: < KÕ%Ó > 10 4B D5 25 D3 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002D325D54B10, 40 bytes long.
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{70} normal block at 0x000002D325D4B0F0, 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 0x000002D325D4AA60, 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 0x000002D325D4A7E0, 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 0x000002D325D4B190, 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 0x000002D325D4AC40, 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 0x000002D325D4A6F0, 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 0x000002D325D4B5F0, 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 0x000002D325D4AD30, 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 0x000002D325D4B5A0, 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 0x000002D325D4B3C0, 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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