Task 38645053
| Name | shp2_A26_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3213_6 |
| Workunit | 31589762 |
| Created | 12 May 2026, 2:49:59 UTC |
| Sent | 12 May 2026, 2:50:01 UTC |
| Report deadline | 17 May 2026, 2:50:01 UTC |
| Received | 12 May 2026, 3:05:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 601046 |
| Run time | 13 min |
| CPU time | 10 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,589.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 937.93 MB |
| Peak swap size | 9.12 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>
22:51:36 (13896): wrapper (7.9.26016): starting
22:51:36 (13896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
22:51:37 (13896): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:51:37 (13896): 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\21\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\21\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\21\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\21\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\21\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\21\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
23:03:06 (13896): C:/Windows/system32/cmd.exe exited; CPU time 658.796875
23:03:06 (13896): app exit status: 0x16
23:03:06 (13896): called boinc_finish(195)
0 bytes in 0 Free Blocks.
462 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: 13677505 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
{3835211} normal block at 0x000002AD0E454D70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000002AD0E454C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835189} normal block at 0x000002AD0E454C20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000002AD0E454BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835147} normal block at 0x000002AD100CB520, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000002AD100DED60, 103 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) : {3835133} normal block at 0x000002AD0E44D8A0, 8 bytes long.
Data: < > ­ > 00 00 3E 0E AD 02 00 00
{3834529} normal block at 0x000002AD100DE940, 103 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000002AD0E44D440, 8 bytes long.
Data: <À›G ­ > C0 9B 47 0E AD 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002AD0E440C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AD0E442090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000002AD0E4562C0, 16 bytes long.
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{287} normal block at 0x000002AD0E456270, 16 bytes long.
Data: < iE ­ > A0 69 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AD0E450E00, 32 bytes long.
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{285} normal block at 0x000002AD0E456310, 16 bytes long.
Data: <xiE ­ > 78 69 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AD0E4559B0, 16 bytes long.
Data: <PiE ­ > 50 69 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AD0E456220, 16 bytes long.
Data: <(iE ­ > 28 69 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AD0E455CD0, 16 bytes long.
Data: < iE ­ > 00 69 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AD0E455010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002AD0E4561D0, 16 bytes long.
Data: < òC ­ > 88 F2 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AD0E450FE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002AD0E4564F0, 16 bytes long.
Data: <`òC ­ > 60 F2 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AD0E455FA0, 16 bytes long.
Data: <8òC ­ > 38 F2 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AD0E456630, 16 bytes long.
Data: < òC ­ > 10 F2 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AD0E455D20, 16 bytes long.
Data: <èñC ­ > E8 F1 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AD0E455870, 16 bytes long.
Data: <ÀñC ­ > C0 F1 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AD0E456400, 16 bytes long.
Data: < ñC ­ > 98 F1 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AD0E451220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002AD0E456090, 16 bytes long.
Data: <pñC ­ > 70 F1 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AD0E43F170, 320 bytes long.
Data: < `E ­ E ­ > 90 60 45 0E AD 02 00 00 20 12 45 0E AD 02 00 00
{268} normal block at 0x000002AD0E455B90, 16 bytes long.
Data: <àhE ­ > E0 68 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AD0E456180, 16 bytes long.
Data: <¸hE ­ > B8 68 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AD0E451580, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002AD0E4560E0, 16 bytes long.
Data: < hE ­ > 90 68 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AD0E4517C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002AD0E455D70, 16 bytes long.
Data: <ØgE ­ > D8 67 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AD0E455B40, 16 bytes long.
Data: <°gE ­ > B0 67 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AD0E455FF0, 16 bytes long.
Data: < gE ­ > 88 67 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AD0E455DC0, 16 bytes long.
Data: <`gE ­ > 60 67 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AD0E455F50, 16 bytes long.
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{258} normal block at 0x000002AD0E455A00, 16 bytes long.
Data: < gE ­ > 10 67 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002AD0E456130, 16 bytes long.
Data: <ÐJE ­ > D0 4A 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002AD0E454AD0, 40 bytes long.
Data: <0aE ­ µ ­ > 30 61 45 0E AD 02 00 00 20 B5 0C 10 AD 02 00 00
{254} normal block at 0x000002AD0E4563B0, 16 bytes long.
Data: <ðfE ­ > F0 66 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002AD0E455910, 16 bytes long.
Data: <ÈfE ­ > C8 66 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002AD0E451820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002AD0E4557D0, 16 bytes long.
Data: < fE ­ > A0 66 45 0E AD 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002AD0E4566A0, 992 bytes long.
Data: <ÐWE ­ E ­ > D0 57 45 0E AD 02 00 00 20 18 45 0E AD 02 00 00
{86} normal block at 0x000002AD0E451460, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002AD0E44D3A0, 16 bytes long.
Data: <pîC ­ > 70 EE 43 0E AD 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002AD0E43EE70, 40 bytes long.
Data: < ÓD ­ ` E ­ > A0 D3 44 0E AD 02 00 00 60 14 45 0E AD 02 00 00
{63} normal block at 0x000002AD0E44DAD0, 16 bytes long.
Data: < êðŽö > 80 EA F0 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AD0E44D850, 16 bytes long.
Data: <@éðŽö > 40 E9 F0 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AD0E44D5D0, 16 bytes long.
Data: <øWíŽö > F8 57 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002AD0E44DE40, 16 bytes long.
Data: <ØWíŽö > D8 57 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002AD0E44DDF0, 16 bytes long.
Data: <P íŽö > 50 04 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002AD0E44D4E0, 16 bytes long.
Data: <0 íŽö > 30 04 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002AD0E44D580, 16 bytes long.
Data: <à íŽö > E0 02 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002AD0E44DC10, 16 bytes long.
Data: < íŽö > 10 04 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002AD0E44D170, 16 bytes long.
Data: <p íŽö > 70 04 ED 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002AD0E44DDA0, 16 bytes long.
Data: < ÀëŽö > 18 C0 EB 8E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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