Task 38644929
| Name | shp2_A20_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6209_3 |
| Workunit | 31589722 |
| Created | 10 May 2026, 16:52:16 UTC |
| Sent | 10 May 2026, 16:52:20 UTC |
| Report deadline | 15 May 2026, 16:52:20 UTC |
| Received | 12 May 2026, 23:50:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 13 hours 14 min 59 sec |
| CPU time | 13 hours 2 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 817.98 MB |
| Peak swap size | 3.96 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
12:40:04 (4928): wrapper (7.9.26016): starting
12:40:04 (4928): 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
12:40:13 (4928): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:40:13 (4928): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
01:50:04 (4928): C:/Windows/system32/cmd.exe exited; CPU time 46925.109375
01:50:04 (4928): app exit status: 0x16
01:50:04 (4928): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 526525021 bytes.
Dumping objects ->
{3835132} normal block at 0x000001E382F11750, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835121} normal block at 0x000001E382F114B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x000001E382F10F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x000001E382F11670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x000001E382F111A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835057} normal block at 0x000001E383054E10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x000001E38151D580, 145 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) : {3835043} normal block at 0x000001E3814C6BF0, 8 bytes long.
Data: < ò‚ã > 00 00 F2 82 E3 01 00 00
{3834495} normal block at 0x000001E38151D720, 145 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 0x000001E3814C7780, 8 bytes long.
Data: <ð) ƒã > F0 29 0B 83 E3 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E3814D1890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E3814CD190, 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 0x000001E3814D3500, 16 bytes long.
Data: <È>M ã > C8 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3814D2F10, 16 bytes long.
Data: < >M ã > A0 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3814CBE50, 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 0x000001E3814D2E70, 16 bytes long.
Data: <x>M ã > 78 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E3814D2CE0, 16 bytes long.
Data: <P>M ã > 50 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E3814D34B0, 16 bytes long.
Data: <(>M ã > 28 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E3814D2DD0, 16 bytes long.
Data: < >M ã > 00 3E 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E3814CDA20, 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 0x000001E3814D30F0, 16 bytes long.
Data: <(¸K ã > 28 B8 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E3814CBB50, 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 0x000001E3814D2C40, 16 bytes long.
Data: < ¸K ã > 00 B8 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3814D2FB0, 16 bytes long.
Data: <Ø·K ã > D8 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E3814D3410, 16 bytes long.
Data: <°·K ã > B0 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E3814D2BA0, 16 bytes long.
Data: < ·K ã > 88 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E3814D2C90, 16 bytes long.
Data: <`·K ã > 60 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E3814D2F60, 16 bytes long.
Data: <8·K ã > 38 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E3814CC330, 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 0x000001E3814D2B50, 16 bytes long.
Data: < ·K ã > 10 B7 4B 81 E3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E3814BB710, 320 bytes long.
Data: <P+M ã 0ÃL ã > 50 2B 4D 81 E3 01 00 00 30 C3 4C 81 E3 01 00 00
{273} normal block at 0x000001E3814D3050, 16 bytes long.
Data: <à=M ã > E0 3D 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E3814D2A60, 16 bytes long.
Data: <¸=M ã > B8 3D 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E3814CBF10, 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 0x000001E3814D3550, 16 bytes long.
Data: < =M ã > 90 3D 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3814CC450, 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 0x000001E3814D32D0, 16 bytes long.
Data: <Ø<M ã > D8 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3814D31E0, 16 bytes long.
Data: <°<M ã > B0 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E3814D3640, 16 bytes long.
Data: < <M ã > 88 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E3814D33C0, 16 bytes long.
Data: <`<M ã > 60 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3814D28D0, 16 bytes long.
Data: <8<M ã > 38 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E3814D2A10, 16 bytes long.
Data: < <M ã > 10 3C 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3814D2AB0, 16 bytes long.
Data: < ×L ã > 10 D7 4C 81 E3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E3814CD710, 40 bytes long.
Data: <°*M ã N ƒã > B0 2A 4D 81 E3 01 00 00 10 4E 05 83 E3 01 00 00
{259} normal block at 0x000001E3814D36E0, 16 bytes long.
Data: <ð;M ã > F0 3B 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E3814D29C0, 16 bytes long.
Data: <È;M ã > C8 3B 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E3814CC5D0, 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 0x000001E3814D2D30, 16 bytes long.
Data: < ;M ã > A0 3B 4D 81 E3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E3814D3BA0, 992 bytes long.
Data: <0-M ã ÐÅL ã > 30 2D 4D 81 E3 01 00 00 D0 C5 4C 81 E3 01 00 00
{91} normal block at 0x000001E3814CB970, 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 0x000001E3814C6BA0, 16 bytes long.
Data: <0ÖL ã > 30 D6 4C 81 E3 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001E3814CD630, 40 bytes long.
Data: < kL ã p¹L ã > A0 6B 4C 81 E3 01 00 00 70 B9 4C 81 E3 01 00 00
{68} normal block at 0x000001E3814C6A10, 16 bytes long.
Data: < êü‡÷ > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3814C6B00, 16 bytes long.
Data: <@éü‡÷ > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E3814C70F0, 16 bytes long.
Data: <øWù‡÷ > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3814C7460, 16 bytes long.
Data: <ØWù‡÷ > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3814C7730, 16 bytes long.
Data: <P ù‡÷ > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3814C7550, 16 bytes long.
Data: <0 ù‡÷ > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E3814C69C0, 16 bytes long.
Data: <à ù‡÷ > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E3814C76E0, 16 bytes long.
Data: < ù‡÷ > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E3814C6970, 16 bytes long.
Data: <p ù‡÷ > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E3814C75A0, 16 bytes long.
Data: < À÷‡÷ > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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