Task 38643876
| Name | shp2_A14_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3982_6 |
| Workunit | 31589665 |
| Created | 7 May 2026, 21:55:11 UTC |
| Sent | 7 May 2026, 21:55:16 UTC |
| Report deadline | 12 May 2026, 21:55:16 UTC |
| Received | 7 May 2026, 22:11:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640733 |
| Run time | 7 min 24 sec |
| CPU time | 6 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,748.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 843.57 MB |
| Peak swap size | 5.48 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:02:39 (12316): wrapper (7.9.26016): starting
07:02:39 (12316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
07:02:40 (12316): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:02:40 (12316): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
07:09:21 (12316): C:/Windows/system32/cmd.exe exited; CPU time 386.203125
07:09:21 (12316): app exit status: 0x16
07:09:21 (12316): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 6091103 bytes.
Dumping objects ->
{3836105} normal block at 0x00000139309F0A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836094} normal block at 0x00000139309F12C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836083} normal block at 0x00000139309F0FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3836072} normal block at 0x00000139309F13A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836061} normal block at 0x00000139309F1250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3836030} normal block at 0x0000013930B18CF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3836017} normal block at 0x000001392D20B850, 8 bytes long.
Data: < -9 > 00 00 1D 2D 39 01 00 00
{3834081} normal block at 0x000001392D20BA30, 8 bytes long.
Data: <p;¹09 > 70 3B B9 30 39 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001392D1FF0D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001392D1F0120, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001392D20C0C0, 16 bytes long.
Data: < ³ -9 > E8 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001392D20BD50, 16 bytes long.
Data: <À³ -9 > C0 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001392D206290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001392D20C340, 16 bytes long.
Data: < ³ -9 > 98 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001392D20C1B0, 16 bytes long.
Data: <p³ -9 > 70 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001392D20B800, 16 bytes long.
Data: <H³ -9 > 48 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001392D207B90, 16 bytes long.
Data: < ³ -9 > 20 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001392D203FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001392D207AF0, 16 bytes long.
Data: < W -9 > 08 57 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001392D205D50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001392D207A50, 16 bytes long.
Data: < V -9 > E0 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001392D207A00, 16 bytes long.
Data: <¸V -9 > B8 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001392D2087C0, 16 bytes long.
Data: < V -9 > 90 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001392D2086D0, 16 bytes long.
Data: <hV -9 > 68 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001392D207B40, 16 bytes long.
Data: <@V -9 > 40 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001392D207F50, 16 bytes long.
Data: < V -9 > 18 56 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001392D206050, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001392D208270, 16 bytes long.
Data: < U -9 > F0 55 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001392D2055F0, 320 bytes long.
Data: <p -9 P` -9 > 70 82 20 2D 39 01 00 00 50 60 20 2D 39 01 00 00
{282} normal block at 0x000001392D208130, 16 bytes long.
Data: < ³ -9 > 00 B3 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001392D208400, 16 bytes long.
Data: <ز -9 > D8 B2 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001392D206170, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001392D2080E0, 16 bytes long.
Data: <°² -9 > B0 B2 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001392D206350, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001392D2082C0, 16 bytes long.
Data: < ± -9 > F8 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001392D207960, 16 bytes long.
Data: <б -9 > D0 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001392D208090, 16 bytes long.
Data: <¨± -9 > A8 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001392D207D20, 16 bytes long.
Data: < ± -9 > 80 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001392D207CD0, 16 bytes long.
Data: <X± -9 > 58 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001392D207AA0, 16 bytes long.
Data: <0± -9 > 30 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001392D208040, 16 bytes long.
Data: <p? -9 > 70 3F 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001392D203F70, 40 bytes long.
Data: <@ -9 ±09 > 40 80 20 2D 39 01 00 00 F0 8C B1 30 39 01 00 00
{268} normal block at 0x000001392D2078C0, 16 bytes long.
Data: < ± -9 > 10 B1 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001392D208770, 16 bytes long.
Data: < ° -9 > E8 B0 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001392D206650, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001392D207C80, 16 bytes long.
Data: <À° -9 > C0 B0 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001392D20B0C0, 992 bytes long.
Data: < | -9 Pf -9 > 80 7C 20 2D 39 01 00 00 50 66 20 2D 39 01 00 00
{100} normal block at 0x000001392D2059F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001392D208180, 16 bytes long.
Data: <ÐC -9 > D0 43 20 2D 39 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001392D2043D0, 40 bytes long.
Data: < -9 Y -9 > 80 81 20 2D 39 01 00 00 F0 59 20 2D 39 01 00 00
{75} normal block at 0x000001392D207E60, 16 bytes long.
Data: < Ç > 80 EA E2 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001392D2083B0, 16 bytes long.
Data: <@ Ç > 40 E9 E2 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001392D208630, 16 bytes long.
Data: < Wဠ> F8 57 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001392D207C30, 16 bytes long.
Data: <ØWßÇ > D8 57 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001392D2079B0, 16 bytes long.
Data: <P ဠ> 50 04 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001392D2085E0, 16 bytes long.
Data: <0 ဠ> 30 04 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001392D207DC0, 16 bytes long.
Data: < ဠ> E0 02 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001392D208590, 16 bytes long.
Data: < ဠ> 10 04 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001392D1FC150, 16 bytes long.
Data: <p ဠ> 70 04 DF C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001392D1FC010, 16 bytes long.
Data: < ÀÝÇ > 18 C0 DD C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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