Task 38643331
| Name | shp2_A20_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6367_1 |
| Workunit | 31589696 |
| Created | 7 May 2026, 12:29:46 UTC |
| Sent | 7 May 2026, 12:29:58 UTC |
| Report deadline | 12 May 2026, 12:29:58 UTC |
| Received | 7 May 2026, 15:33:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638061 |
| Run time | 53 min 39 sec |
| CPU time | 53 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,398.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.44 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:39:29 (22748): wrapper (7.9.26016): starting
09:39:29 (22748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
09:39:31 (22748): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:39:31 (22748): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
10:31:55 (22748): C:/Windows/system32/cmd.exe exited; CPU time 3190.515625
10:31:55 (22748): app exit status: 0x16
10:31:55 (22748): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 53426999 bytes.
Dumping objects ->
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{3835220} normal block at 0x000002DDA017CAB0, 48 bytes long.
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{3835209} normal block at 0x000002DDA017D140, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x000002DD9E524B30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x000002DD9E524970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835156} normal block at 0x000002DDA01C9A20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x000002DDA01DE9F0, 102 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) : {3835142} normal block at 0x000002DD9E51D700, 8 bytes long.
Data: < OžÝ > 00 00 4F 9E DD 02 00 00
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Data: < ×PžÝ > 00 D7 50 9E DD 02 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x000002DD9E520FB0, 32 bytes long.
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{283} normal block at 0x000002DD9E525F00, 16 bytes long.
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{281} normal block at 0x000002DD9E525E60, 16 bytes long.
Data: < QžÝ > 98 06 51 9E DD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002DD9E5261D0, 16 bytes long.
Data: <p QžÝ > 70 06 51 9E DD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002DD9E526180, 16 bytes long.
Data: <H QžÝ > 48 06 51 9E DD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002DD9E520D10, 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 0x000002DD9E525E10, 16 bytes long.
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{273} normal block at 0x000002DD9E520950, 32 bytes long.
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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 0x000002DD9E525A50, 16 bytes long.
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{269} normal block at 0x000002DD9E525640, 16 bytes long.
Data: < dRžÝ > 90 64 52 9E DD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002DD9E5255A0, 16 bytes long.
Data: <hdRžÝ > 68 64 52 9E DD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002DD9E5254B0, 16 bytes long.
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{266} normal block at 0x000002DD9E525FF0, 16 bytes long.
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{265} normal block at 0x000002DD9E525C80, 16 bytes long.
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{263} normal block at 0x000002DD9E525EB0, 16 bytes long.
Data: <ðLRžÝ > F0 4C 52 9E DD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002DD9E524CF0, 40 bytes long.
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{261} normal block at 0x000002DD9E525C30, 16 bytes long.
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{260} normal block at 0x000002DD9E525870, 16 bytes long.
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{259} normal block at 0x000002DD9E520F50, 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 0x000002DD9E525AF0, 16 bytes long.
Data: < cRžÝ > 80 63 52 9E DD 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002DD9E526380, 992 bytes long.
Data: <ðZRžÝ P RžÝ > F0 5A 52 9E DD 02 00 00 50 0F 52 9E DD 02 00 00
{93} normal block at 0x000002DD9E520EF0, 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 0x000002DD9E51D570, 16 bytes long.
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{91} normal block at 0x000002DD9E524BA0, 40 bytes long.
Data: <pÕQžÝ ð RžÝ > 70 D5 51 9E DD 02 00 00 F0 0E 52 9E DD 02 00 00
{70} normal block at 0x000002DD9E51DC50, 16 bytes long.
Data: < êoh÷ > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002DD9E51D2F0, 16 bytes long.
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{68} normal block at 0x000002DD9E51D2A0, 16 bytes long.
Data: <øWlh÷ > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002DD9E51D520, 16 bytes long.
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{66} normal block at 0x000002DD9E51DF20, 16 bytes long.
Data: <P lh÷ > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002DD9E51DBB0, 16 bytes long.
Data: <0 lh÷ > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002DD9E51D9D0, 16 bytes long.
Data: <à lh÷ > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002DD9E51CFD0, 16 bytes long.
Data: < lh÷ > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002DD9E51DB60, 16 bytes long.
Data: <p lh÷ > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002DD9E51D930, 16 bytes long.
Data: < Àjh÷ > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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