Task 38643104
| Name | shp2_A20_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3627_0 |
| Workunit | 31589720 |
| Created | 7 May 2026, 10:45:15 UTC |
| Sent | 7 May 2026, 10:45:17 UTC |
| Report deadline | 12 May 2026, 10:45:17 UTC |
| Received | 7 May 2026, 14:40:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650843 |
| Run time | 6 min 39 sec |
| CPU time | 5 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,187.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.04 GB |
| Peak swap size | 8.87 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:33:28 (27776): wrapper (7.9.26016): starting
10:33:28 (27776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
10:33:30 (27776): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:33:30 (27776): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
10:39:12 (27776): C:/Windows/system32/cmd.exe exited; CPU time 326.968750
10:39:12 (27776): app exit status: 0x16
10:39:12 (27776): 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: 6113691 bytes.
Dumping objects ->
{3835233} normal block at 0x000001AB4593BB20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001AB43B83A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001AB43B83D70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000001AB43B83D00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001AB43B83C90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x000001AB45989020, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000001AB4599DB90, 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) : {3835144} normal block at 0x000001AB43B7EAB0, 8 bytes long.
Data: < °C« > 00 00 B0 43 AB 01 00 00
{3834548} normal block at 0x000001AB4599DF00, 102 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 0x000001AB43B7F320, 8 bytes long.
Data: < :¡E« > 10 3A A1 45 AB 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001AB43B81200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001AB43B767D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001AB43B84CD0, 16 bytes long.
Data: <(Y¸C« > 28 59 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AB43B84A50, 16 bytes long.
Data: < Y¸C« > 00 59 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001AB43B805B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001AB43B85220, 16 bytes long.
Data: <ØX¸C« > D8 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AB43B84A00, 16 bytes long.
Data: <°X¸C« > B0 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AB43B84F50, 16 bytes long.
Data: < X¸C« > 88 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AB43B84690, 16 bytes long.
Data: <`X¸C« > 60 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AB43B839F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001AB43B84DC0, 16 bytes long.
Data: <X³¶C« > 58 B3 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AB43B7F6B0, 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 0x000001AB43B84F00, 16 bytes long.
Data: <0³¶C« > 30 B3 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AB43B84640, 16 bytes long.
Data: < ³¶C« > 08 B3 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AB43B84960, 16 bytes long.
Data: <ಶC« > E0 B2 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AB43B84730, 16 bytes long.
Data: <¸²¶C« > B8 B2 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AB43B85040, 16 bytes long.
Data: < ²¶C« > 90 B2 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AB43B851D0, 16 bytes long.
Data: <h²¶C« > 68 B2 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AB43B7FFB0, 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 0x000001AB43B85590, 16 bytes long.
Data: <@²¶C« > 40 B2 B6 43 AB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AB43B6B240, 320 bytes long.
Data: < U¸C« °ÿ·C« > 90 55 B8 43 AB 01 00 00 B0 FF B7 43 AB 01 00 00
{277} normal block at 0x000001AB43B84C80, 16 bytes long.
Data: <@X¸C« > 40 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AB43B85090, 16 bytes long.
Data: < X¸C« > 18 58 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AB43B7FF50, 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 0x000001AB43B84C30, 16 bytes long.
Data: <ðW¸C« > F0 57 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AB43B7F9B0, 32 bytes long.
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 0x000001AB43B84BE0, 16 bytes long.
Data: <8W¸C« > 38 57 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AB43B85400, 16 bytes long.
Data: < W¸C« > 10 57 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AB43B853B0, 16 bytes long.
Data: <èV¸C« > E8 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AB43B85180, 16 bytes long.
Data: <ÀV¸C« > C0 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AB43B84B40, 16 bytes long.
Data: < V¸C« > 98 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AB43B84FF0, 16 bytes long.
Data: <pV¸C« > 70 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AB43B84B90, 16 bytes long.
Data: < 8¸C« > A0 38 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AB43B838A0, 40 bytes long.
Data: < K¸C« E« > 90 4B B8 43 AB 01 00 00 20 90 98 45 AB 01 00 00
{263} normal block at 0x000001AB43B85360, 16 bytes long.
Data: <PV¸C« > 50 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AB43B849B0, 16 bytes long.
Data: <(V¸C« > 28 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AB43B80370, 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 0x000001AB43B84910, 16 bytes long.
Data: < V¸C« > 00 56 B8 43 AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AB43B85600, 992 bytes long.
Data: < I¸C« p ¸C« > 10 49 B8 43 AB 01 00 00 70 03 B8 43 AB 01 00 00
{95} normal block at 0x000001AB43B80010, 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 0x000001AB43B7E830, 16 bytes long.
Data: <À ·C« > C0 8F B7 43 AB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001AB43B78FC0, 40 bytes long.
Data: <0è·C« ¸C« > 30 E8 B7 43 AB 01 00 00 10 00 B8 43 AB 01 00 00
{72} normal block at 0x000001AB43B7EEC0, 16 bytes long.
Data: < ê`þ÷ > 80 EA 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001AB43B7EBA0, 16 bytes long.
Data: <@é`þ÷ > 40 E9 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AB43B7F2D0, 16 bytes long.
Data: <øW]þ÷ > F8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AB43B7F0A0, 16 bytes long.
Data: <ØW]þ÷ > D8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AB43B7F5A0, 16 bytes long.
Data: <P ]þ÷ > 50 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AB43B7EB50, 16 bytes long.
Data: <0 ]þ÷ > 30 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AB43B7E9C0, 16 bytes long.
Data: <à ]þ÷ > E0 02 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AB43B7EFB0, 16 bytes long.
Data: < ]þ÷ > 10 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AB43B7F550, 16 bytes long.
Data: <p ]þ÷ > 70 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AB43B7ED80, 16 bytes long.
Data: < À[þ÷ > 18 C0 5B FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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