Task 38637818
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_1 |
| Workunit | 31585199 |
| Created | 29 Apr 2026, 21:15:41 UTC |
| Sent | 29 Apr 2026, 21:15:44 UTC |
| Report deadline | 4 May 2026, 21:15:44 UTC |
| Received | 29 Apr 2026, 21:19:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610949 |
| Run time | 2 min 34 sec |
| CPU time | 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,322.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.82 MB |
| Peak swap size | 9.62 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.8</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>
06:17:01 (39372): wrapper (7.9.26016): starting
06:17:01 (39372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
06:17:02 (39372): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:17:02 (39372): 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
06:18:41 (39372): C:/Windows/system32/cmd.exe exited; CPU time 50.156250
06:18:41 (39372): app exit status: 0x16
06:18:41 (39372): 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: 2109527 bytes.
Dumping objects ->
{3835367} normal block at 0x000001635061FDD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835356} normal block at 0x000001635061FAC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835345} normal block at 0x000001635061F820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835334} normal block at 0x000001635061F970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835323} normal block at 0x000001635061F3C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835292} normal block at 0x0000016354062580, 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) : {3835279} normal block at 0x0000016350616840, 8 bytes long.
Data: < Rc > 00 00 06 52 63 01 00 00
{3834065} normal block at 0x00000163506172E0, 8 bytes long.
Data: <PÊaPc > 50 CA 61 50 63 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016350601D30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000016350602AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001635061C620, 16 bytes long.
Data: <H¹aPc > 48 B9 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001635061C580, 16 bytes long.
Data: < ¹aPc > 20 B9 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000163506140D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001635061C120, 16 bytes long.
Data: < ¸aPc > F8 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001635061C350, 16 bytes long.
Data: <иaPc > D0 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001635061BEA0, 16 bytes long.
Data: <¨¸aPc > A8 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001635061C9E0, 16 bytes long.
Data: < ¸aPc > 80 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016350615ED0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001635061C670, 16 bytes long.
Data: <H±aPc > 48 B1 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016350614010, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001635061BB30, 16 bytes long.
Data: < ±aPc > 20 B1 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001635061BFE0, 16 bytes long.
Data: < °aPc > F8 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001635061BA90, 16 bytes long.
Data: <аaPc > D0 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001635061C260, 16 bytes long.
Data: <¨°aPc > A8 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001635061C5D0, 16 bytes long.
Data: < °aPc > 80 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001635061C080, 16 bytes long.
Data: <X°aPc > 58 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016350613E30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001635061BD10, 16 bytes long.
Data: <0°aPc > 30 B0 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001635061B030, 320 bytes long.
Data: < ½aPc 0>aPc > 10 BD 61 50 63 01 00 00 30 3E 61 50 63 01 00 00
{278} normal block at 0x000001635061C530, 16 bytes long.
Data: <`¸aPc > 60 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001635061C2B0, 16 bytes long.
Data: <8¸aPc > 38 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016350613FB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001635061BC70, 16 bytes long.
Data: < ¸aPc > 10 B8 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016350614C70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001635061C0D0, 16 bytes long.
Data: <X·aPc > 58 B7 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001635061BBD0, 16 bytes long.
Data: <0·aPc > 30 B7 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001635061C170, 16 bytes long.
Data: < ·aPc > 08 B7 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016350617290, 16 bytes long.
Data: < ¶aPc > E0 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016350617240, 16 bytes long.
Data: <¸¶aPc > B8 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000163506171F0, 16 bytes long.
Data: < ¶aPc > 90 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000163506169D0, 16 bytes long.
Data: <`^aPc > 60 5E 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016350615E60, 40 bytes long.
Data: <ÐiaPc % Tc > D0 69 61 50 63 01 00 00 80 25 06 54 63 01 00 00
{264} normal block at 0x00000163506171A0, 16 bytes long.
Data: <p¶aPc > 70 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016350616FC0, 16 bytes long.
Data: <H¶aPc > 48 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016350614430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000016350616930, 16 bytes long.
Data: < ¶aPc > 20 B6 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001635061B620, 992 bytes long.
Data: <0iaPc 0DaPc > 30 69 61 50 63 01 00 00 30 44 61 50 63 01 00 00
{96} normal block at 0x0000016350614730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000016350617420, 16 bytes long.
Data: < ]aPc > F0 5D 61 50 63 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000016350615DF0, 40 bytes long.
Data: < taPc 0GaPc > 20 74 61 50 63 01 00 00 30 47 61 50 63 01 00 00
{71} normal block at 0x0000016350617380, 16 bytes long.
Data: < ^ > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016350616C50, 16 bytes long.
Data: <@ ^ > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016350616A20, 16 bytes long.
Data: < W[ > F8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000163506165C0, 16 bytes long.
Data: <ØW[ > D8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016350616AC0, 16 bytes long.
Data: <P [ > 50 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016350616F70, 16 bytes long.
Data: <0 [ > 30 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016350616570, 16 bytes long.
Data: < [ > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016350616CF0, 16 bytes long.
Data: < [ > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016350617330, 16 bytes long.
Data: <p [ > 70 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016350616CA0, 16 bytes long.
Data: < ÀY > 18 C0 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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