Task 38644408
| Name | shp2_A26_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8688_9 |
| Workunit | 31589766 |
| Created | 8 May 2026, 15:29:58 UTC |
| Sent | 8 May 2026, 15:30:04 UTC |
| Report deadline | 13 May 2026, 15:30:04 UTC |
| Received | 8 May 2026, 21:24:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652185 |
| Run time | 3 min 55 sec |
| CPU time | 2 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 110,986.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.30 MB |
| Peak swap size | 7.35 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:20:51 (23152): wrapper (7.9.26016): starting
23:20:51 (23152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
23:20:53 (23152): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:20:53 (23152): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
23:23:56 (23152): C:/Windows/system32/cmd.exe exited; CPU time 176.593750
23:23:56 (23152): app exit status: 0x16
23:23:56 (23152): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 2852005 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x00000243279D92E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x00000243279D9350, 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 0x00000243279D8BE0, 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 0x00000243279D8E10, 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 0x00000243296739F0, 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 0x0000024327A0E260, 141 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 0x00000243279B05E0, 8 bytes long.
Data: < ó'C > 00 00 F3 27 43 02 00 00
{3834545} normal block at 0x0000024327A0E190, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x00000243279B0400, 8 bytes long.
Data: <ÀäX)C > C0 E4 58 29 43 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000243279A6D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000243279A79F0, 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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{289} normal block at 0x00000243279B6020, 16 bytes long.
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{288} normal block at 0x00000243279B1500, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000243279B6250, 16 bytes long.
Data: < øš'C > A0 F8 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000243279B58A0, 16 bytes long.
Data: <xøš'C > 78 F8 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000243279B5C60, 16 bytes long.
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{283} normal block at 0x00000243279B5850, 16 bytes long.
Data: <(øš'C > 28 F8 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000243279B6160, 16 bytes long.
Data: < øš'C > 00 F8 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000243279B5620, 16 bytes long.
Data: <Ø÷š'C > D8 F7 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000243279B17A0, 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 0x00000243279B5C10, 16 bytes long.
Data: <°÷š'C > B0 F7 9A 27 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000243279AF7B0, 320 bytes long.
Data: < \›'C   ›'C > 10 5C 9B 27 43 02 00 00 A0 17 9B 27 43 02 00 00
{277} normal block at 0x00000243279B5BC0, 16 bytes long.
Data: < f›'C > 90 66 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000243279B5940, 16 bytes long.
Data: <hf›'C > 68 66 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000243279B0C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000243279B6110, 16 bytes long.
Data: <@f›'C > 40 66 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
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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
{272} normal block at 0x00000243279B5800, 16 bytes long.
Data: < e›'C > 88 65 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000243279B5E40, 16 bytes long.
Data: <`e›'C > 60 65 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000243279B57B0, 16 bytes long.
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{268} normal block at 0x00000243279B54E0, 16 bytes long.
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{267} normal block at 0x00000243279B5A30, 16 bytes long.
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{265} normal block at 0x00000243279B5490, 16 bytes long.
Data: < :›'C > 00 3A 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000243279B3A00, 40 bytes long.
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{263} normal block at 0x00000243279B5F80, 16 bytes long.
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{262} normal block at 0x00000243279B5760, 16 bytes long.
Data: <xd›'C > 78 64 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000243279B1140, 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 0x00000243279B63E0, 16 bytes long.
Data: <Pd›'C > 50 64 9B 27 43 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000243279B6450, 992 bytes long.
Data: <àc›'C @ ›'C > E0 63 9B 27 43 02 00 00 40 11 9B 27 43 02 00 00
{95} normal block at 0x00000243279B14A0, 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 0x00000243279B08B0, 16 bytes long.
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{93} normal block at 0x00000243279B3BC0, 40 bytes long.
Data: <° ›'C   ›'C > B0 08 9B 27 43 02 00 00 A0 14 9B 27 43 02 00 00
{72} normal block at 0x00000243279B03B0, 16 bytes long.
Data: < êkµö > 80 EA 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000243279B0810, 16 bytes long.
Data: <@ékµö > 40 E9 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000243279B0770, 16 bytes long.
Data: <øWhµö > F8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000243279B0450, 16 bytes long.
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{68} normal block at 0x00000243279AFB90, 16 bytes long.
Data: <P hµö > 50 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000243279B00E0, 16 bytes long.
Data: <0 hµö > 30 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000243279B0590, 16 bytes long.
Data: <à hµö > E0 02 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000243279AFE10, 16 bytes long.
Data: < hµö > 10 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000243279B0130, 16 bytes long.
Data: <p hµö > 70 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000243279B0540, 16 bytes long.
Data: < Àfµö > 18 C0 66 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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