Task 38637211
| Name | tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_0 |
| Workunit | 31585284 |
| Created | 29 Apr 2026, 14:24:18 UTC |
| Sent | 29 Apr 2026, 14:31:40 UTC |
| Report deadline | 4 May 2026, 14:31:40 UTC |
| Received | 29 Apr 2026, 15:02:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 526681 |
| Run time | 19 min 7 sec |
| CPU time | 17 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 41,935.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 512.67 MB |
| Peak swap size | 15.68 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:40:51 (28024): wrapper (7.9.26016): starting
07:40:51 (28024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
07:40:55 (28024): Library/usr/bin/tar.exe exited; CPU time 0.046875
07:40:55 (28024): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
08:00:15 (28024): C:/Windows/system32/cmd.exe exited; CPU time 1076.281250
08:00:15 (28024): app exit status: 0x16
08:00:15 (28024): 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: 20821831 bytes.
Dumping objects ->
{3835247} normal block at 0x000001E1C0666600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001E1C0666590, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001E1C06662F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835214} normal block at 0x000001E1C06663D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001E1C0666910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835172} normal block at 0x000001E1C2666830, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835161} normal block at 0x000001E1C267EDD0, 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) : {3835158} normal block at 0x000001E1C065D2F0, 8 bytes long.
Data: < _Àá > 00 00 5F C0 E1 01 00 00
{3834543} normal block at 0x000001E1C267E380, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001E1C065D7F0, 8 bytes long.
Data: < 6lÂá > 80 36 6C C2 E1 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E1C0650910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E1C0652580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001E1C0665920, 16 bytes long.
Data: <¨afÀá > A8 61 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E1C06651A0, 16 bytes long.
Data: < afÀá > 80 61 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E1C0661210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001E1C0664FC0, 16 bytes long.
Data: <XafÀá > 58 61 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E1C0664F20, 16 bytes long.
Data: <0afÀá > 30 61 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E1C0665830, 16 bytes long.
Data: < afÀá > 08 61 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E1C0665790, 16 bytes long.
Data: <à`fÀá > E0 60 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E1C0666520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001E1C06656F0, 16 bytes long.
Data: <¸þdÀá > B8 FE 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E1C0661750, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001E1C0665470, 16 bytes long.
Data: < þdÀá > 90 FE 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E1C0665600, 16 bytes long.
Data: <hþdÀá > 68 FE 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E1C06656A0, 16 bytes long.
Data: <@þdÀá > 40 FE 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E1C0665650, 16 bytes long.
Data: < þdÀá > 18 FE 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E1C0665510, 16 bytes long.
Data: <ðýdÀá > F0 FD 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E1C0665560, 16 bytes long.
Data: <ÈýdÀá > C8 FD 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E1C0661330, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{271} normal block at 0x000001E1C0664D90, 16 bytes long.
Data: < ýdÀá > A0 FD 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E1C064FDA0, 320 bytes long.
Data: < MfÀá 0 fÀá > 90 4D 66 C0 E1 01 00 00 30 13 66 C0 E1 01 00 00
{269} normal block at 0x000001E1C0664D40, 16 bytes long.
Data: <À`fÀá > C0 60 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E1C06655B0, 16 bytes long.
Data: < `fÀá > 98 60 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E1C0661090, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001E1C0664C50, 16 bytes long.
Data: <p`fÀá > 70 60 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E1C06617B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001E1C0665010, 16 bytes long.
Data: <¸_fÀá > B8 5F 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E1C0665420, 16 bytes long.
Data: < _fÀá > 90 5F 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E1C06653D0, 16 bytes long.
Data: <h_fÀá > 68 5F 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E1C0665240, 16 bytes long.
Data: <@_fÀá > 40 5F 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E1C0664CF0, 16 bytes long.
Data: < _fÀá > 18 5F 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E1C0665150, 16 bytes long.
Data: <ð^fÀá > F0 5E 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E1C0665880, 16 bytes long.
Data: <ÀãdÀá > C0 E3 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E1C064E3C0, 40 bytes long.
Data: < XfÀá 0hfÂá > 80 58 66 C0 E1 01 00 00 30 68 66 C2 E1 01 00 00
{255} normal block at 0x000001E1C06650B0, 16 bytes long.
Data: <Ð^fÀá > D0 5E 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E1C0664E80, 16 bytes long.
Data: <¨^fÀá > A8 5E 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E1C06616F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001E1C0665100, 16 bytes long.
Data: < ^fÀá > 80 5E 66 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001E1C0665E80, 992 bytes long.
Data: < QfÀá ð fÀá > 00 51 66 C0 E1 01 00 00 F0 16 66 C0 E1 01 00 00
{87} normal block at 0x000001E1C06612D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001E1C065D840, 16 bytes long.
Data: <ÐÜdÀá > D0 DC 64 C0 E1 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001E1C064DCD0, 40 bytes long.
Data: <@ØeÀá Ð fÀá > 40 D8 65 C0 E1 01 00 00 D0 12 66 C0 E1 01 00 00
{64} normal block at 0x000001E1C065D200, 16 bytes long.
Data: < êÐŽö > 80 EA D0 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E1C065DA20, 16 bytes long.
Data: <@éÐŽö > 40 E9 D0 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E1C065D750, 16 bytes long.
Data: <øWÍŽö > F8 57 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E1C065D700, 16 bytes long.
Data: <ØWÍŽö > D8 57 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E1C065D1B0, 16 bytes long.
Data: <P ÍŽö > 50 04 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E1C065D6B0, 16 bytes long.
Data: <0 ÍŽö > 30 04 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E1C065D2A0, 16 bytes long.
Data: <à ÍŽö > E0 02 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E1C065DC50, 16 bytes long.
Data: < ÍŽö > 10 04 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E1C065D250, 16 bytes long.
Data: <p ÍŽö > 70 04 CD 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E1C065D160, 16 bytes long.
Data: < ÀËŽö > 18 C0 CB 8E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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