Task 38644431
| Name | shp2_A01_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2167_4 |
| Workunit | 31589595 |
| Created | 8 May 2026, 16:32:45 UTC |
| Sent | 8 May 2026, 16:32:51 UTC |
| Report deadline | 13 May 2026, 16:32:51 UTC |
| Received | 8 May 2026, 18:20:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637164 |
| Run time | 1 hours 47 min 23 sec |
| CPU time | 1 hours 49 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,359.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,003.32 MB |
| Peak swap size | 25.71 GB |
| Peak disk usage | 3.10 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>
11:33:54 (37528): wrapper (7.9.26016): starting
11:33:54 (37528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
11:33:56 (37528): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:33:56 (37528): 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\128\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\128\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\128\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\128\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\128\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\128\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\128\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\128\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\128\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\128\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\128\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
13:18:34 (37528): C:/Windows/system32/cmd.exe exited; CPU time 6583.937500
13:18:34 (37528): app exit status: 0x16
13:18:34 (37528): 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: 161774551 bytes.
Dumping objects ->
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{3835312} normal block at 0x000001BB6B176310, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835301} normal block at 0x000001BB6B175AC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835290} normal block at 0x000001BB6B176850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x000001BB6B176380, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000001BB6B0FFB10, 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) : {3835234} normal block at 0x000001BB6929C6C0, 8 bytes long.
Data: < ji» > 00 00 6A 69 BB 01 00 00
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Data: < F k» > 80 46 14 6B BB 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BB69295F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001BB69297B40, 80 bytes long.
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{292} normal block at 0x000001BB692A5820, 16 bytes long.
Data: <`h*i» > 60 68 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BB692A06B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001BB692A5CD0, 16 bytes long.
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{289} normal block at 0x000001BB692A1300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001BB692A5FA0, 16 bytes long.
Data: <`ù(i» > 60 F9 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BB692A61D0, 16 bytes long.
Data: <8ù(i» > 38 F9 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BB692A5BE0, 16 bytes long.
Data: < ù(i» > 10 F9 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BB692A57D0, 16 bytes long.
Data: <èø(i» > E8 F8 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BB692A5910, 16 bytes long.
Data: <Àø(i» > C0 F8 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BB692A5F50, 16 bytes long.
Data: < ø(i» > 98 F8 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BB692A11E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001BB692A5AF0, 16 bytes long.
Data: <pø(i» > 70 F8 28 69 BB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BB6928F870, 320 bytes long.
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Data: <@h*i» > 40 68 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BB692A6090, 16 bytes long.
Data: < h*i» > 18 68 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BB692A16C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001BB692A5A50, 16 bytes long.
Data: <ðg*i» > F0 67 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BB692A1240, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001BB692A64F0, 16 bytes long.
Data: <8g*i» > 38 67 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BB692A5F00, 16 bytes long.
Data: < g*i» > 10 67 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BB692A6270, 16 bytes long.
Data: <èf*i» > E8 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BB692A5AA0, 16 bytes long.
Data: <Àf*i» > C0 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BB692A6310, 16 bytes long.
Data: < f*i» > 98 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
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Data: <pf*i» > 70 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BB692A56E0, 16 bytes long.
Data: <@ *i» > 40 06 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BB692A0640, 40 bytes long.
Data: <àV*i» àV k» > E0 56 2A 69 BB 01 00 00 E0 56 17 6B BB 01 00 00
{264} normal block at 0x000001BB692A5A00, 16 bytes long.
Data: <Pf*i» > 50 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BB692A5960, 16 bytes long.
Data: <(f*i» > 28 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BB692A17E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001BB692A5690, 16 bytes long.
Data: < f*i» > 00 66 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BB692A6600, 992 bytes long.
Data: < V*i» à *i» > 90 56 2A 69 BB 01 00 00 E0 17 2A 69 BB 01 00 00
{96} normal block at 0x000001BB692A0E20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001BB6929C670, 16 bytes long.
Data: <0 *i» > 30 03 2A 69 BB 01 00 00 00 00 00 00 00 00 00 00
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{73} normal block at 0x000001BB6929BA90, 16 bytes long.
Data: < ê2@ö > 80 EA 32 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BB6929C300, 16 bytes long.
Data: <@é2@ö > 40 E9 32 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BB6929BEF0, 16 bytes long.
Data: <øW/@ö > F8 57 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BB6929C440, 16 bytes long.
Data: <ØW/@ö > D8 57 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BB6929C580, 16 bytes long.
Data: <P /@ö > 50 04 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BB6929BEA0, 16 bytes long.
Data: <0 /@ö > 30 04 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BB6929BFE0, 16 bytes long.
Data: <à /@ö > E0 02 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BB6929BB30, 16 bytes long.
Data: < /@ö > 10 04 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BB6929C620, 16 bytes long.
Data: <p /@ö > 70 04 2F 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BB6929C5D0, 16 bytes long.
Data: < À-@ö > 18 C0 2D 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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