Task 38644450
| Name | shp2_A03_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6938_7 |
| Workunit | 31589599 |
| Created | 8 May 2026, 16:58:16 UTC |
| Sent | 8 May 2026, 16:58:22 UTC |
| Report deadline | 13 May 2026, 16:58:22 UTC |
| Received | 8 May 2026, 21:59:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 4 hours 9 min 7 sec |
| CPU time | 4 hours 9 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.46 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 2.82 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>
10:52:08 (16704): wrapper (7.9.26016): starting
10:52:08 (16704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
10:52:14 (16704): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:52:14 (16704): 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
14:59:23 (16704): C:/Windows/system32/cmd.exe exited; CPU time 14947.609375
14:59:23 (16704): app exit status: 0x16
14:59:23 (16704): 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: 174903403 bytes.
Dumping objects ->
{3835310} normal block at 0x000001E312184980, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001E310454CE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001E310454810, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001E310454B20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001E310454730, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001E312128F80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001E31213E7B0, 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) : {3835221} normal block at 0x000001E31044A540, 8 bytes long.
Data: <   ã > 00 00 A0 10 E3 01 00 00
{3834573} normal block at 0x000001E31213E860, 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 0x000001E31044A630, 8 bytes long.
Data: <`R ã > 60 52 1B 12 E3 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E310451420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E310446980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E310455A50, 16 bytes long.
Data: <hgE ã > 68 67 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E310455A00, 16 bytes long.
Data: <@gE ã > 40 67 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E31044FA90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E310455BE0, 16 bytes long.
Data: < gE ã > 18 67 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3104559B0, 16 bytes long.
Data: <ðfE ã > F0 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3104557D0, 16 bytes long.
Data: <ÈfE ã > C8 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E310455C80, 16 bytes long.
Data: < fE ã > A0 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E310454D50, 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 0x000001E310455780, 16 bytes long.
Data: < D ã > 88 90 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E31044FE50, 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 0x000001E310455FF0, 16 bytes long.
Data: <` D ã > 60 90 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E310455960, 16 bytes long.
Data: <8 D ã > 38 90 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E310455E10, 16 bytes long.
Data: < D ã > 10 90 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E310455730, 16 bytes long.
Data: <è D ã > E8 8F 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E310455B90, 16 bytes long.
Data: <À D ã > C0 8F 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E310455910, 16 bytes long.
Data: < D ã > 98 8F 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E310450270, 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 0x000001E310455820, 16 bytes long.
Data: <p D ã > 70 8F 44 10 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E310448F70, 320 bytes long.
Data: < XE ã p E ã > 20 58 45 10 E3 01 00 00 70 02 45 10 E3 01 00 00
{275} normal block at 0x000001E310455870, 16 bytes long.
Data: < fE ã > 80 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E310455690, 16 bytes long.
Data: <XfE ã > 58 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E31044FC70, 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 0x000001E310455640, 16 bytes long.
Data: <0fE ã > 30 66 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E31044FD30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E310455DC0, 16 bytes long.
Data: <xeE ã > 78 65 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E310455550, 16 bytes long.
Data: <PeE ã > 50 65 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3104561D0, 16 bytes long.
Data: <(eE ã > 28 65 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E310456130, 16 bytes long.
Data: < eE ã > 00 65 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E3104558C0, 16 bytes long.
Data: <ØdE ã > D8 64 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E310455CD0, 16 bytes long.
Data: <°dE ã > B0 64 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E3104554B0, 16 bytes long.
Data: < KE ã > 90 4B 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E310454B90, 40 bytes long.
Data: <°TE ã ã > B0 54 45 10 E3 01 00 00 80 8F 12 12 E3 01 00 00
{261} normal block at 0x000001E3104555F0, 16 bytes long.
Data: < dE ã > 90 64 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E3104555A0, 16 bytes long.
Data: <hdE ã > 68 64 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E310450570, 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 0x000001E310455D70, 16 bytes long.
Data: <@dE ã > 40 64 45 10 E3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E310456440, 992 bytes long.
Data: <p]E ã p E ã > 70 5D 45 10 E3 01 00 00 70 05 45 10 E3 01 00 00
{93} normal block at 0x000001E31044F910, 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 0x000001E31044A950, 16 bytes long.
Data: < èC ã > 20 E8 43 10 E3 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E31043E820, 40 bytes long.
Data: <P©D ã ùD ã > 50 A9 44 10 E3 01 00 00 10 F9 44 10 E3 01 00 00
{70} normal block at 0x000001E31044A810, 16 bytes long.
Data: < ê„ ÷ > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E31044A4A0, 16 bytes long.
Data: <@é„ ÷ > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E31044A3B0, 16 bytes long.
Data: <øW ÷ > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E31044AF40, 16 bytes long.
Data: <ØW ÷ > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E31044A6D0, 16 bytes long.
Data: <P ÷ > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E31044A9A0, 16 bytes long.
Data: <0 ÷ > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E31044AD10, 16 bytes long.
Data: <à ÷ > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E31044AAE0, 16 bytes long.
Data: < ÷ > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E31044A360, 16 bytes long.
Data: <p ÷ > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E31044ABD0, 16 bytes long.
Data: < À ÷ > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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