Task 38644972
| Name | shp2_A01_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1321_6 |
| Workunit | 31589597 |
| Created | 11 May 2026, 2:09:39 UTC |
| Sent | 11 May 2026, 2:09:40 UTC |
| Report deadline | 16 May 2026, 2:09:40 UTC |
| Received | 11 May 2026, 4:31:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652165 |
| Run time | 2 hours 19 min 20 sec |
| CPU time | 2 hours 13 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,428.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.58 MB |
| Peak swap size | 5.95 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</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>
11:10:45 (56360): wrapper (7.9.26016): starting
11:10:45 (56360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
11:10:47 (56360): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:10:47 (56360): 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
13:29:09 (56360): C:/Windows/system32/cmd.exe exited; CPU time 7996.421875
13:29:09 (56360): app exit status: 0x16
13:29:09 (56360): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 200198949 bytes.
Dumping objects ->
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{3835272} normal block at 0x00000238845C51B0, 48 bytes long.
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{3835261} normal block at 0x00000238845C55A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835250} normal block at 0x00000238845C5530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x00000238845C54C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835208} normal block at 0x00000238864E4680, 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) : {3835195} normal block at 0x00000238845BD720, 8 bytes long.
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{3834045} normal block at 0x00000238845BD6D0, 8 bytes long.
Data: < ×Z 8 > 10 D7 5A 84 38 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000238845B16A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x00000238845C1AB0, 32 bytes long.
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{286} normal block at 0x00000238845C53E0, 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 0x00000238845C5BF0, 16 bytes long.
Data: <È´Z 8 > C8 B4 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000238845C10F0, 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 0x00000238845C6320, 16 bytes long.
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{281} normal block at 0x00000238845C6050, 16 bytes long.
Data: <x´Z 8 > 78 B4 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000238845C5B50, 16 bytes long.
Data: <P´Z 8 > 50 B4 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238845C6230, 16 bytes long.
Data: <(´Z 8 > 28 B4 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000238845C6140, 16 bytes long.
Data: < ´Z 8 > 00 B4 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000238845C5BA0, 16 bytes long.
Data: <سZ 8 > D8 B3 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000238845C1630, 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 0x00000238845C6550, 16 bytes long.
Data: <°³Z 8 > B0 B3 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000238845AB3B0, 320 bytes long.
Data: <Pe\ 8 0 \ 8 > 50 65 5C 84 38 02 00 00 30 16 5C 84 38 02 00 00
{273} normal block at 0x00000238845C5E70, 16 bytes long.
Data: < i\ 8 > 90 69 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000238845C5D80, 16 bytes long.
Data: <hi\ 8 > 68 69 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000238845C0FD0, 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 0x00000238845C5AB0, 16 bytes long.
Data: <@i\ 8 > 40 69 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000238845C1DB0, 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 0x00000238845C5F10, 16 bytes long.
Data: < h\ 8 > 88 68 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000238845C5A10, 16 bytes long.
Data: <`h\ 8 > 60 68 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000238845C6640, 16 bytes long.
Data: <8h\ 8 > 38 68 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000238845C5790, 16 bytes long.
Data: < h\ 8 > 10 68 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000238845C6460, 16 bytes long.
Data: < g\ 8 > E8 67 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000238845C59C0, 16 bytes long.
Data: <Àg\ 8 > C0 67 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000238845C62D0, 16 bytes long.
Data: < R\ 8 > 20 52 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000238845C5220, 40 bytes long.
Data: <Ðb\ 8 FN 8 > D0 62 5C 84 38 02 00 00 80 46 4E 86 38 02 00 00
{259} normal block at 0x00000238845C5DD0, 16 bytes long.
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{258} normal block at 0x00000238845C5970, 16 bytes long.
Data: <xg\ 8 > 78 67 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000238845C1BD0, 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 0x00000238845C6410, 16 bytes long.
Data: <Pg\ 8 > 50 67 5C 84 38 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000238845C6750, 992 bytes long.
Data: < d\ 8 Ð \ 8 > 10 64 5C 84 38 02 00 00 D0 1B 5C 84 38 02 00 00
{91} normal block at 0x00000238845C1C30, 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 0x00000238845BD400, 16 bytes long.
Data: < Z 8 > E0 ED 5A 84 38 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000238845AEDE0, 40 bytes long.
Data: < Ô[ 8 0 \ 8 > 00 D4 5B 84 38 02 00 00 30 1C 5C 84 38 02 00 00
{66} normal block at 0x00000238845BE080, 16 bytes long.
Data: < ¹, > 80 EA B9 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000238845BD810, 16 bytes long.
Data: <@ ¹, > 40 E9 B9 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000238845BDC20, 16 bytes long.
Data: < W¶, > F8 57 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000238845BD9F0, 16 bytes long.
Data: <ØW¶, > D8 57 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000238845BD130, 16 bytes long.
Data: <P ¶, > 50 04 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000238845BD360, 16 bytes long.
Data: <0 ¶, > 30 04 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000238845BD450, 16 bytes long.
Data: < ¶, > E0 02 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000238845BD310, 16 bytes long.
Data: < ¶, > 10 04 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000238845BD2C0, 16 bytes long.
Data: <p ¶, > 70 04 B6 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000238845BDAE0, 16 bytes long.
Data: < À´, > 18 C0 B4 2C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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