Task 38644549
| Name | shp2_A18_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8993_3 |
| Workunit | 31589679 |
| Created | 8 May 2026, 21:39:37 UTC |
| Sent | 8 May 2026, 21:39:43 UTC |
| Report deadline | 13 May 2026, 21:39:43 UTC |
| Received | 9 May 2026, 14:09:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641455 |
| Run time | 5 min 57 sec |
| CPU time | 2 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,957.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 822.00 MB |
| Peak swap size | 9.30 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:04:07 (37840): wrapper (7.9.26016): starting
17:04:07 (37840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
17:04:11 (37840): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:04:11 (37840): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
17:07:55 (37840): C:/Windows/system32/cmd.exe exited; CPU time 149.062500
17:07:55 (37840): app exit status: 0x16
17:07:55 (37840): 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: 3577283 bytes.
Dumping objects ->
{3835425} normal block at 0x000001F504155E90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835414} normal block at 0x000001F504156440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835403} normal block at 0x000001F504156360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835392} normal block at 0x000001F504156520, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835381} normal block at 0x000001F504156280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835350} normal block at 0x000001F505E587E0, 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) : {3835337} normal block at 0x000001F50414DA00, 8 bytes long.
Data: < õ > 00 00 12 04 F5 01 00 00
{3833953} normal block at 0x000001F50414D1E0, 8 bytes long.
Data: <ÀÕ õ > C0 D5 13 04 F5 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F504140FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F504141D70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001F504154CD0, 16 bytes long.
Data: <Ø\ õ > D8 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F504154D20, 16 bytes long.
Data: <°\ õ > B0 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F504150F50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001F5041554F0, 16 bytes long.
Data: < \ õ > 88 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F5041547D0, 16 bytes long.
Data: <`\ õ > 60 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F5041554A0, 16 bytes long.
Data: <8\ õ > 38 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F504154B40, 16 bytes long.
Data: < \ õ > 10 5C 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F5041562F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001F5041548C0, 16 bytes long.
Data: <ø õ > F8 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F504151310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001F504154870, 16 bytes long.
Data: <Ð õ > D0 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F504155270, 16 bytes long.
Data: <¨ õ > A8 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5041546E0, 16 bytes long.
Data: < õ > 80 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F5041552C0, 16 bytes long.
Data: <X õ > 58 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F504155450, 16 bytes long.
Data: <0 õ > 30 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F504155400, 16 bytes long.
Data: < õ > 08 05 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F504150650, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001F504154FA0, 16 bytes long.
Data: <à õ > E0 04 14 04 F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F5041404E0, 320 bytes long.
Data: < O õ P õ > A0 4F 15 04 F5 01 00 00 50 06 15 04 F5 01 00 00
{272} normal block at 0x000001F5041550E0, 16 bytes long.
Data: <ð[ õ > F0 5B 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F504155310, 16 bytes long.
Data: <È[ õ > C8 5B 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F504150830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001F504154690, 16 bytes long.
Data: < [ õ > A0 5B 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5041512B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001F504154DC0, 16 bytes long.
Data: <èZ õ > E8 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F504155180, 16 bytes long.
Data: <ÀZ õ > C0 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F504155090, 16 bytes long.
Data: < Z õ > 98 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F504154960, 16 bytes long.
Data: <pZ õ > 70 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F504154E60, 16 bytes long.
Data: <HZ õ > 48 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F504154C80, 16 bytes long.
Data: < Z õ > 20 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F504154AA0, 16 bytes long.
Data: < Ñ õ > 20 D1 13 04 F5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F50413D120, 40 bytes long.
Data: < J õ à‡å õ > A0 4A 15 04 F5 01 00 00 E0 87 E5 05 F5 01 00 00
{258} normal block at 0x000001F504154640, 16 bytes long.
Data: < Z õ > 00 5A 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F504155040, 16 bytes long.
Data: <ØY õ > D8 59 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F504151070, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001F504154C30, 16 bytes long.
Data: <°Y õ > B0 59 15 04 F5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F5041559B0, 992 bytes long.
Data: <0L õ p õ > 30 4C 15 04 F5 01 00 00 70 10 15 04 F5 01 00 00
{90} normal block at 0x000001F504150FB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001F50414DD20, 16 bytes long.
Data: <0Å õ > 30 C5 13 04 F5 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F50413C530, 40 bytes long.
Data: < Ý õ ° õ > 20 DD 14 04 F5 01 00 00 B0 0F 15 04 F5 01 00 00
{67} normal block at 0x000001F50414DB90, 16 bytes long.
Data: < ê›êö > 80 EA 9B EA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F50414DBE0, 16 bytes long.
Data: <@é›êö > 40 E9 9B EA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F50414D0A0, 16 bytes long.
Data: <øW êö > F8 57 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F50414D320, 16 bytes long.
Data: <ØW êö > D8 57 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F50414DAF0, 16 bytes long.
Data: <P êö > 50 04 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F50414D2D0, 16 bytes long.
Data: <0 êö > 30 04 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F50414D140, 16 bytes long.
Data: <à êö > E0 02 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F50414D4B0, 16 bytes long.
Data: < êö > 10 04 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F50414D460, 16 bytes long.
Data: <p êö > 70 04 98 EA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F50414DC80, 16 bytes long.
Data: < À–êö > 18 C0 96 EA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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