Task 38644097
| Name | shp2_A20_A11_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7882_4 |
| Workunit | 31589700 |
| Created | 8 May 2026, 3:54:01 UTC |
| Sent | 8 May 2026, 3:54:03 UTC |
| Report deadline | 13 May 2026, 3:54:03 UTC |
| Received | 8 May 2026, 5:29:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610949 |
| Run time | 1 hours 34 min 22 sec |
| CPU time | 1 hours 24 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,322.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.14 MB |
| Peak swap size | 10.07 GB |
| Peak disk usage | 2.82 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>
12:55:13 (34636): wrapper (7.9.26016): starting
12:55:13 (34636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
12:55:14 (34636): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:55:14 (34636): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
14:28:33 (34636): C:/Windows/system32/cmd.exe exited; CPU time 5083.515625
14:28:33 (34636): app exit status: 0x16
14:28:33 (34636): 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: 121092733 bytes.
Dumping objects ->
{3835375} normal block at 0x0000021BCE761100, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835364} normal block at 0x0000021BCE760370, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x0000021BCE7605A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835342} normal block at 0x0000021BCE761020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835331} normal block at 0x0000021BCE7603E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835300} normal block at 0x0000021BD21484D0, 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) : {3835287} normal block at 0x0000021BCE75D270, 8 bytes long.
Data: < ¼Î > 00 00 BC CE 1B 02 00 00
{3834073} normal block at 0x0000021BCE75D310, 8 bytes long.
Data: < p Ò > 80 70 19 D2 1B 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021BCE74EAC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000021BCE7476C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000021BCE75D7C0, 16 bytes long.
Data: < ÐuÎ > 88 D0 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000021BCE75D8B0, 16 bytes long.
Data: <`ÐuÎ > 60 D0 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021BCE756060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000021BCE75D220, 16 bytes long.
Data: <8ÐuÎ > 38 D0 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021BCE75D680, 16 bytes long.
Data: < ÐuÎ > 10 D0 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021BCE75DEF0, 16 bytes long.
Data: < ÏuÎ > E8 CF 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021BCE75D1D0, 16 bytes long.
Data: <ÀÏuÎ > C0 CF 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021BCE7577B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000021BCE759120, 16 bytes long.
Data: <ÈÇuÎ > C8 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021BCE756000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000021BCE758EF0, 16 bytes long.
Data: < ÇuÎ > A0 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021BCE758EA0, 16 bytes long.
Data: <xÇuÎ > 78 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021BCE758C20, 16 bytes long.
Data: <PÇuÎ > 50 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021BCE758BD0, 16 bytes long.
Data: <(ÇuÎ > 28 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021BCE759170, 16 bytes long.
Data: < ÇuÎ > 00 C7 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021BCE759A80, 16 bytes long.
Data: <ØÆuÎ > D8 C6 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021BCE755D60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000021BCE758B80, 16 bytes long.
Data: <°ÆuÎ > B0 C6 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021BCE75C6B0, 320 bytes long.
Data: < uÎ `]uÎ > 80 8B 75 CE 1B 02 00 00 60 5D 75 CE 1B 02 00 00
{280} normal block at 0x0000021BCE759A30, 16 bytes long.
Data: < ÏuÎ > A0 CF 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021BCE759940, 16 bytes long.
Data: <xÏuÎ > 78 CF 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021BCE756300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000021BCE7598F0, 16 bytes long.
Data: <PÏuÎ > 50 CF 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021BCE755760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000021BCE7598A0, 16 bytes long.
Data: < ÎuÎ > 98 CE 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021BCE759850, 16 bytes long.
Data: <pÎuÎ > 70 CE 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021BCE759080, 16 bytes long.
Data: <HÎuÎ > 48 CE 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021BCE759990, 16 bytes long.
Data: < ÎuÎ > 20 CE 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021BCE758E50, 16 bytes long.
Data: < ÍuÎ > F8 CD 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021BCE758CC0, 16 bytes long.
Data: <ÐÍuÎ > D0 CD 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021BCE759800, 16 bytes long.
Data: < xuÎ > 90 78 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021BCE757890, 40 bytes long.
Data: < uÎ Ð Ò > 00 98 75 CE 1B 02 00 00 D0 84 14 D2 1B 02 00 00
{266} normal block at 0x0000021BCE7596C0, 16 bytes long.
Data: <°ÍuÎ > B0 CD 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021BCE758E00, 16 bytes long.
Data: < ÍuÎ > 88 CD 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021BCE755D00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000021BCE758D60, 16 bytes long.
Data: <`ÍuÎ > 60 CD 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021BCE75CD60, 992 bytes long.
Data: <` uÎ ]uÎ > 60 8D 75 CE 1B 02 00 00 00 5D 75 CE 1B 02 00 00
{98} normal block at 0x0000021BCE755B80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000021BCE759670, 16 bytes long.
Data: < uuÎ > 80 75 75 CE 1B 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000021BCE757580, 40 bytes long.
Data: <p uÎ [uÎ > 70 96 75 CE 1B 02 00 00 80 5B 75 CE 1B 02 00 00
{73} normal block at 0x0000021BCE7593A0, 16 bytes long.
Data: < `Þ > 80 EA 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021BCE759440, 16 bytes long.
Data: <@ `Þ > 40 E9 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021BCE759030, 16 bytes long.
Data: < W]Þ > F8 57 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021BCE759580, 16 bytes long.
Data: <ØW]Þ > D8 57 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021BCE759260, 16 bytes long.
Data: <P ]Þ > 50 04 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021BCE7592B0, 16 bytes long.
Data: <0 ]Þ > 30 04 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021BCE7595D0, 16 bytes long.
Data: < ]Þ > E0 02 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021BCE759350, 16 bytes long.
Data: < ]Þ > 10 04 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021BCE74B960, 16 bytes long.
Data: <p ]Þ > 70 04 5D DE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021BCE74B7D0, 16 bytes long.
Data: < À[Þ > 18 C0 5B DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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