Task 38643372
| Name | shp2_A24_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0678_3 |
| Workunit | 31589750 |
| Created | 7 May 2026, 13:03:52 UTC |
| Sent | 7 May 2026, 13:03:55 UTC |
| Report deadline | 12 May 2026, 13:03:55 UTC |
| Received | 7 May 2026, 13:46:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651905 |
| Run time | 3 min 1 sec |
| CPU time | 1 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,629.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.81 MB |
| Peak swap size | 7.02 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>
16:42:56 (55564): wrapper (7.9.26016): starting
16:42:56 (55564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
16:42:57 (55564): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:42:57 (55564): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
16:45:01 (55564): C:/Windows/system32/cmd.exe exited; CPU time 104.968750
16:45:01 (55564): app exit status: 0x16
16:45:01 (55564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 1860423 bytes.
Dumping objects ->
{3835549} normal block at 0x000001B396623C30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835538} normal block at 0x000001B396623BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835527} normal block at 0x000001B396623A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835516} normal block at 0x000001B396623990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835505} normal block at 0x000001B396623920, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835474} normal block at 0x000001B398327480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x000001B398384210, 155 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) : {3835460} normal block at 0x000001B39661CED0, 8 bytes long.
Data: < ¬–³ > 00 00 AC 96 B3 01 00 00
{3834687} normal block at 0x000001B3983849F0, 155 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 0x000001B39661DB00, 8 bytes long.
Data: <Ð'8 ³ > D0 27 38 98 B3 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B396610BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B396612460, 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 0x000001B396625100, 16 bytes long.
Data: <ÈVb–³ > C8 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B396625060, 16 bytes long.
Data: < Vb–³ > A0 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B396621220, 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 0x000001B3966246B0, 16 bytes long.
Data: <xVb–³ > 78 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B396624430, 16 bytes long.
Data: <PVb–³ > 50 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B396624890, 16 bytes long.
Data: <(Vb–³ > 28 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B396624FC0, 16 bytes long.
Data: < Vb–³ > 00 56 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B396623CA0, 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 0x000001B396624660, 16 bytes long.
Data: < ³`–³ > 18 B3 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B3966209E0, 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 0x000001B396624F70, 16 bytes long.
Data: <ð²`–³ > F0 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B3966248E0, 16 bytes long.
Data: <Ȳ`–³ > C8 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B396624570, 16 bytes long.
Data: < ²`–³ > A0 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B396624C50, 16 bytes long.
Data: <x²`–³ > 78 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B396624B60, 16 bytes long.
Data: <P²`–³ > 50 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B3966247A0, 16 bytes long.
Data: <(²`–³ > 28 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B396621520, 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 0x000001B396624F20, 16 bytes long.
Data: < ²`–³ > 00 B2 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B39660B200, 320 bytes long.
Data: < Ob–³ b–³ > 20 4F 62 96 B3 01 00 00 20 15 62 96 B3 01 00 00
{273} normal block at 0x000001B396624ED0, 16 bytes long.
Data: <àUb–³ > E0 55 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B396624E80, 16 bytes long.
Data: <¸Ub–³ > B8 55 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B396620920, 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 0x000001B396625290, 16 bytes long.
Data: <Ub–³ > 90 55 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B396620CE0, 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 0x000001B396624CF0, 16 bytes long.
Data: <ØTb–³ > D8 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B396624CA0, 16 bytes long.
Data: <°Tb–³ > B0 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B396624D40, 16 bytes long.
Data: < Tb–³ > 88 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B396625150, 16 bytes long.
Data: <`Tb–³ > 60 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B396625330, 16 bytes long.
Data: <8Tb–³ > 38 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B3966243E0, 16 bytes long.
Data: < Tb–³ > 10 54 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B396624980, 16 bytes long.
Data: <`>b–³ > 60 3E 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B396623E60, 40 bytes long.
Data: <€Ib–³ €t2 ³ > 80 49 62 96 B3 01 00 00 80 74 32 98 B3 01 00 00
{259} normal block at 0x000001B396624E30, 16 bytes long.
Data: <ðSb–³ > F0 53 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B396624C00, 16 bytes long.
Data: <ÈSb–³ > C8 53 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B396620F80, 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 0x000001B396625010, 16 bytes long.
Data: < Sb–³ > A0 53 62 96 B3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B3966253A0, 992 bytes long.
Data: < Pb–³ € b–³ > 10 50 62 96 B3 01 00 00 80 0F 62 96 B3 01 00 00
{91} normal block at 0x000001B396620BC0, 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 0x000001B39661DBF0, 16 bytes long.
Data: < ñ`–³ > 10 F1 60 96 B3 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B39660F110, 40 bytes long.
Data: <ðÛa–³ À b–³ > F0 DB 61 96 B3 01 00 00 C0 0B 62 96 B3 01 00 00
{68} normal block at 0x000001B39661DCE0, 16 bytes long.
Data: <€êÇ*÷ > 80 EA C7 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B39661D880, 16 bytes long.
Data: <@éÇ*÷ > 40 E9 C7 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B39661D380, 16 bytes long.
Data: <øWÄ*÷ > F8 57 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B39661DD80, 16 bytes long.
Data: <ØWÄ*÷ > D8 57 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B39661D560, 16 bytes long.
Data: <P Ä*÷ > 50 04 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B39661D9C0, 16 bytes long.
Data: <0 Ä*÷ > 30 04 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B39661D330, 16 bytes long.
Data: <à Ä*÷ > E0 02 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B39661D1F0, 16 bytes long.
Data: < Ä*÷ > 10 04 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B39661DAB0, 16 bytes long.
Data: <p Ä*÷ > 70 04 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B39661D150, 16 bytes long.
Data: < ÀÂ*÷ > 18 C0 C2 2A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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