Task 38644096
| Name | shp2_A20_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1894_6 |
| Workunit | 31589724 |
| Created | 8 May 2026, 3:47:51 UTC |
| Sent | 8 May 2026, 3:47:53 UTC |
| Report deadline | 13 May 2026, 3:47:53 UTC |
| Received | 8 May 2026, 4:01:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 4 min 21 sec |
| CPU time | 2 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 839.20 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:57:21 (14460): wrapper (7.9.26016): starting
20:57:21 (14460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
20:57:27 (14460): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:57:27 (14460): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
21:00:36 (14460): C:/Windows/system32/cmd.exe exited; CPU time 121.453125
21:00:36 (14460): app exit status: 0x16
21:00:36 (14460): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 2018275 bytes.
Dumping objects ->
{3835635} normal block at 0x000002499D7CCDD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835624} normal block at 0x000002499BC64770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000002499BC64700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000002499BC64E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000002499BC64D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000002499D817740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000002499D82E5B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835546} normal block at 0x000002499BC5A520, 8 bytes long.
Data: < Y I > 00 00 59 9D 49 02 00 00
{3834720} normal block at 0x000002499D82E500, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002499BC5A4D0, 8 bytes long.
Data: <ðªÈ›I > F0 AA C8 9B 49 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002499BC615A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002499BC563C0, 80 bytes long.
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{295} normal block at 0x000002499BC65790, 16 bytes long.
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{294} normal block at 0x000002499BC65AB0, 16 bytes long.
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{293} normal block at 0x000002499BC605B0, 32 bytes long.
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{292} normal block at 0x000002499BC65DD0, 16 bytes long.
Data: <XgƛI > 58 67 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002499BC655B0, 16 bytes long.
Data: <0gƛI > 30 67 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002499BC662D0, 16 bytes long.
Data: < gƛI > 08 67 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002499BC660F0, 16 bytes long.
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{288} normal block at 0x000002499BC64D20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002499BC65510, 16 bytes long.
Data: <h śI > 68 90 C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002499BC60190, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002499BC65A10, 16 bytes long.
Data: <@ śI > 40 90 C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002499BC66280, 16 bytes long.
Data: < śI > 18 90 C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002499BC660A0, 16 bytes long.
Data: <ð Å›I > F0 8F C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002499BC66370, 16 bytes long.
Data: <È Å›I > C8 8F C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002499BC656F0, 16 bytes long.
Data: <  Å›I > A0 8F C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002499BC65D80, 16 bytes long.
Data: <x śI > 78 8F C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002499BC60130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002499BC65C40, 16 bytes long.
Data: <P śI > 50 8F C5 9B 49 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002499BC58F50, 320 bytes long.
Data: <@\ƛI 0 ƛI > 40 5C C6 9B 49 02 00 00 30 01 C6 9B 49 02 00 00
{275} normal block at 0x000002499BC65F10, 16 bytes long.
Data: <ÀfÆ›I > C0 66 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002499BC66230, 16 bytes long.
Data: < fƛI > 98 66 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002499BC60010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002499BC661E0, 16 bytes long.
Data: <pfƛI > 70 66 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002499BC5FEF0, 32 bytes long.
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{270} normal block at 0x000002499BC65560, 16 bytes long.
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{269} normal block at 0x000002499BC66050, 16 bytes long.
Data: < eƛI > 90 65 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002499BC65A60, 16 bytes long.
Data: <heƛI > 68 65 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002499BC65740, 16 bytes long.
Data: <@eƛI > 40 65 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002499BC66190, 16 bytes long.
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{265} normal block at 0x000002499BC65BA0, 16 bytes long.
Data: <ðdÆ›I > F0 64 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002499BC65920, 16 bytes long.
Data: <°LÆ›I > B0 4C C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002499BC64CB0, 40 bytes long.
Data: < YƛI @w I > 20 59 C6 9B 49 02 00 00 40 77 81 9D 49 02 00 00
{261} normal block at 0x000002499BC65830, 16 bytes long.
Data: <ÐdÆ›I > D0 64 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002499BC654C0, 16 bytes long.
Data: <¨dÆ›I > A8 64 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002499BC5FFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002499BC657E0, 16 bytes long.
Data: < dƛI > 80 64 C6 9B 49 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002499BC66480, 992 bytes long.
Data: <àWÆ›I °ÿÅ›I > E0 57 C6 9B 49 02 00 00 B0 FF C5 9B 49 02 00 00
{93} normal block at 0x000002499BC60370, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002499BC5B0B0, 16 bytes long.
Data: < ÒÄ›I > 80 D2 C4 9B 49 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002499BC4D280, 40 bytes long.
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{70} normal block at 0x000002499BC5B100, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002499BC5AED0, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002499BC5AE30, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002499BC5ADE0, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002499BC5AE80, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002499BC5AD40, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002499BC5A7A0, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002499BC5AF20, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002499BC5A700, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002499BC5AC00, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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