Task 38644701
| Name | shp2_A12_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND4488_4 |
| Workunit | 31589946 |
| Created | 9 May 2026, 7:54:04 UTC |
| Sent | 9 May 2026, 7:54:10 UTC |
| Report deadline | 14 May 2026, 7:54:10 UTC |
| Received | 9 May 2026, 10:30:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645443 |
| Run time | 2 hours 31 min 43 sec |
| CPU time | 2 hours 11 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,176.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 899.25 MB |
| Peak swap size | 4.22 GB |
| Peak disk usage | 3.17 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:59:30 (12640): wrapper (7.9.26016): starting
08:59:30 (12640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
08:59:34 (12640): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:59:34 (12640): 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
11:28:52 (12640): C:/Windows/system32/cmd.exe exited; CPU time 7908.906250
11:28:52 (12640): app exit status: 0x16
11:28:52 (12640): 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: 211948155 bytes.
Dumping objects ->
{3835236} normal block at 0x00000244E8070C30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x00000244E80716B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x00000244E8071020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835203} normal block at 0x00000244E80712C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x00000244E8070FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835161} normal block at 0x00000244E6607EF0, 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) : {3835148} normal block at 0x00000244E660FBC0, 8 bytes long.
Data: < ’æD > 00 00 92 E6 44 02 00 00
{3833955} normal block at 0x00000244E660F8A0, 8 bytes long.
Data: <ðÙ^æD > F0 D9 5E E6 44 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000244E65F0C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244E65F2190, 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 0x00000244E660F3A0, 16 bytes long.
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{292} normal block at 0x00000244E660F9E0, 16 bytes long.
Data: < ë`æD > A0 EB 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000244E6606F60, 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 0x00000244E660B860, 16 bytes long.
Data: <xë`æD > 78 EB 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000244E660B810, 16 bytes long.
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Data: <(ë`æD > 28 EB 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244E660BBD0, 16 bytes long.
Data: < ë`æD > 00 EB 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000244E6605FA0, 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 0x00000244E660B770, 16 bytes long.
Data: < k`æD > 88 6B 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244E6607020, 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 0x00000244E660B5E0, 16 bytes long.
Data: <`k`æD > 60 6B 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000244E660AFA0, 16 bytes long.
Data: <8k`æD > 38 6B 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244E660BA90, 16 bytes long.
Data: < k`æD > 10 6B 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244E660B4F0, 16 bytes long.
Data: <èj`æD > E8 6A 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000244E660AD20, 16 bytes long.
Data: <Àj`æD > C0 6A 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244E660B400, 16 bytes long.
Data: < j`æD > 98 6A 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000244E66073E0, 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 0x00000244E660B7C0, 16 bytes long.
Data: <pj`æD > 70 6A 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244E6606A70, 320 bytes long.
Data: <À·`æD às`æD > C0 B7 60 E6 44 02 00 00 E0 73 60 E6 44 02 00 00
{273} normal block at 0x00000244E660BA40, 16 bytes long.
Data: <àê`æD > E0 EA 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244E660B360, 16 bytes long.
Data: <¸ê`æD > B8 EA 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000244E66079E0, 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 0x00000244E660B9F0, 16 bytes long.
Data: < ê`æD > 90 EA 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244E66072C0, 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 0x00000244E660B9A0, 16 bytes long.
Data: <Øé`æD > D8 E9 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244E660B900, 16 bytes long.
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{266} normal block at 0x00000244E660AE60, 16 bytes long.
Data: < é`æD > 88 E9 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000244E660B720, 16 bytes long.
Data: <`é`æD > 60 E9 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244E660BB80, 16 bytes long.
Data: <8é`æD > 38 E9 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244E660B630, 16 bytes long.
Data: < é`æD > 10 E9 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244E660B450, 16 bytes long.
Data: < c`æD > 20 63 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000244E6606320, 40 bytes long.
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{259} normal block at 0x00000244E660B2C0, 16 bytes long.
Data: <ðè`æD > F0 E8 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000244E660B310, 16 bytes long.
Data: <Èè`æD > C8 E8 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000244E6607140, 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 0x00000244E660B270, 16 bytes long.
Data: < è`æD > A0 E8 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000244E660E8A0, 992 bytes long.
Data: <p²`æD @q`æD > 70 B2 60 E6 44 02 00 00 40 71 60 E6 44 02 00 00
{91} normal block at 0x00000244E6606F00, 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 0x00000244E660ACD0, 16 bytes long.
Data: <Ða`æD > D0 61 60 E6 44 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000244E66061D0, 40 bytes long.
Data: <Ь`æD o`æD > D0 AC 60 E6 44 02 00 00 00 6F 60 E6 44 02 00 00
{68} normal block at 0x00000244E660B680, 16 bytes long.
Data: < êsëö > 80 EA 73 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244E660AFF0, 16 bytes long.
Data: <@ésëö > 40 E9 73 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244E660AF50, 16 bytes long.
Data: <øWpëö > F8 57 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244E660AF00, 16 bytes long.
Data: <ØWpëö > D8 57 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000244E660B0E0, 16 bytes long.
Data: <P pëö > 50 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000244E660B540, 16 bytes long.
Data: <0 pëö > 30 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000244E660B6D0, 16 bytes long.
Data: <à pëö > E0 02 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000244E65FFFC0, 16 bytes long.
Data: < pëö > 10 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000244E65FFD90, 16 bytes long.
Data: <p pëö > 70 04 70 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000244E65FF520, 16 bytes long.
Data: < Ànëö > 18 C0 6E EB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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