Task 38643270
| Name | shp2_A12_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4156_1 |
| Workunit | 31589650 |
| Created | 7 May 2026, 11:47:09 UTC |
| Sent | 7 May 2026, 11:47:25 UTC |
| Report deadline | 12 May 2026, 11:47:25 UTC |
| Received | 7 May 2026, 13:55:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627499 |
| Run time | 38 min 21 sec |
| CPU time | 36 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,188.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 691.37 MB |
| Peak swap size | 5.32 GB |
| Peak disk usage | 4.00 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke k�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:16:47 (7520): wrapper (7.9.26016): starting
15:16:47 (7520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
15:16:50 (7520): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:50 (7520): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
15:53:50 (7520): C:/Windows/system32/cmd.exe exited; CPU time 2188.687500
15:53:50 (7520): app exit status: 0x16
15:53:50 (7520): 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: 32376939 bytes.
Dumping objects ->
{3835220} normal block at 0x0000025CA9EB4AD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000025CA9EB4980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x0000025CA9EB49F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835187} normal block at 0x0000025CA9EB4750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x0000025CA9EB4A60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835145} normal block at 0x0000025CABA29CC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835134} normal block at 0x0000025CABA3E9F0, 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) : {3835131} normal block at 0x0000025CA9EAD9A0, 8 bytes long.
Data: < ª\ > 00 00 1D AA 5C 02 00 00
{3834533} normal block at 0x0000025CABA3EAA0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000025CA9EADCC0, 8 bytes long.
Data: < Õé©\ > 00 D5 E9 A9 5C 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025CA9EA0F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025CA9EA2010, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000025CA9EB55D0, 16 bytes long.
Data: <ødë©\ > F8 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025CA9EB5C60, 16 bytes long.
Data: <Ðdë©\ > D0 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025CA9EB1040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000025CA9EB5E40, 16 bytes long.
Data: <¨dë©\ > A8 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025CA9EB5C10, 16 bytes long.
Data: < dë©\ > 80 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025CA9EB58F0, 16 bytes long.
Data: <Xdë©\ > 58 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025CA9EB5260, 16 bytes long.
Data: <0dë©\ > 30 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025CA9EB4B40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000025CA9EB5DF0, 16 bytes long.
Data: <Èãé©\ > C8 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025CA9EB0E00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000025CA9EB5B70, 16 bytes long.
Data: < ãé©\ > A0 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025CA9EB5B20, 16 bytes long.
Data: <xãé©\ > 78 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025CA9EB5530, 16 bytes long.
Data: <Pãé©\ > 50 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025CA9EB57B0, 16 bytes long.
Data: <(ãé©\ > 28 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025CA9EB5580, 16 bytes long.
Data: < ãé©\ > 00 E3 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025CA9EB5BC0, 16 bytes long.
Data: <Øâé©\ > D8 E2 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025CA9EB0CE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000025CA9EB5620, 16 bytes long.
Data: <°âé©\ > B0 E2 E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025CA9E9E2B0, 320 bytes long.
Data: < Vë©\ à ë©\ > 20 56 EB A9 5C 02 00 00 E0 0C EB A9 5C 02 00 00
{273} normal block at 0x0000025CA9EB5990, 16 bytes long.
Data: < dë©\ > 10 64 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025CA9EB5AD0, 16 bytes long.
Data: <ècë©\ > E8 63 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025CA9EB0FE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000025CA9EB59E0, 16 bytes long.
Data: <Àcë©\ > C0 63 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025CA9EB0DA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000025CA9EB5A30, 16 bytes long.
Data: < cë©\ > 08 63 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025CA9EB54E0, 16 bytes long.
Data: <àbë©\ > E0 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025CA9EB58A0, 16 bytes long.
Data: <¸bë©\ > B8 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025CA9EB5A80, 16 bytes long.
Data: < bë©\ > 90 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025CA9EB5E90, 16 bytes long.
Data: <hbë©\ > 68 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025CA9EB5300, 16 bytes long.
Data: <@bë©\ > 40 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025CA9EB5670, 16 bytes long.
Data: <ÀGë©\ > C0 47 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000025CA9EB47C0, 40 bytes long.
Data: <pVë©\ Àœ¢«\ > 70 56 EB A9 5C 02 00 00 C0 9C A2 AB 5C 02 00 00
{259} normal block at 0x0000025CA9EB5DA0, 16 bytes long.
Data: < bë©\ > 20 62 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025CA9EB5CB0, 16 bytes long.
Data: <øaë©\ > F8 61 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025CA9EB0EC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000025CA9EB56C0, 16 bytes long.
Data: <Ðaë©\ > D0 61 EB A9 5C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000025CA9EB61D0, 992 bytes long.
Data: <ÀVë©\ À ë©\ > C0 56 EB A9 5C 02 00 00 C0 0E EB A9 5C 02 00 00
{91} normal block at 0x0000025CA9EB0740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000025CA9EAD130, 16 bytes long.
Data: <Ðëé©\ > D0 EB E9 A9 5C 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000025CA9E9EBD0, 40 bytes long.
Data: <0Ñê©\ @ ë©\ > 30 D1 EA A9 5C 02 00 00 40 07 EB A9 5C 02 00 00
{68} normal block at 0x0000025CA9EAD680, 16 bytes long.
Data: < êûÇ÷ > 80 EA FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025CA9EAD950, 16 bytes long.
Data: <@éûÇ÷ > 40 E9 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025CA9EAD810, 16 bytes long.
Data: <øWøÇ÷ > F8 57 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025CA9EAD450, 16 bytes long.
Data: <ØWøÇ÷ > D8 57 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025CA9EADA40, 16 bytes long.
Data: <P øÇ÷ > 50 04 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025CA9EAD360, 16 bytes long.
Data: <0 øÇ÷ > 30 04 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025CA9EAD630, 16 bytes long.
Data: <à øÇ÷ > E0 02 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025CA9EAD860, 16 bytes long.
Data: < øÇ÷ > 10 04 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025CA9EAD5E0, 16 bytes long.
Data: <p øÇ÷ > 70 04 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000025CA9EACFF0, 16 bytes long.
Data: < ÀöÇ÷ > 18 C0 F6 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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