Task 38643280
| Name | shp2_A17_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6793_2 |
| Workunit | 31589674 |
| Created | 7 May 2026, 11:50:34 UTC |
| Sent | 7 May 2026, 11:50:47 UTC |
| Report deadline | 12 May 2026, 11:50:47 UTC |
| Received | 7 May 2026, 12:21:38 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573558 |
| Run time | 28 min 53 sec |
| CPU time | 27 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,851.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.92 MB |
| Peak swap size | 3.27 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:52:01 (41456): wrapper (7.9.26016): starting
04:52:01 (41456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
04:52:15 (41456): Library/usr/bin/tar.exe exited; CPU time 0.234375
04:52:15 (41456): 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
05:20:25 (41456): C:/Windows/system32/cmd.exe exited; CPU time 1652.296875
05:20:25 (41456): app exit status: 0x16
05:20:25 (41456): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 31614131 bytes.
Dumping objects ->
{3835215} normal block at 0x000001986D884300, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001986D884920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001986D8845A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835182} normal block at 0x000001986D8844C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000001986D884290, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835140} normal block at 0x000001986F5EB3B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835129} normal block at 0x000001986D8DB150, 140 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) : {3835126} normal block at 0x000001986D87E060, 8 bytes long.
Data: < Ñm > 00 00 D1 6D 98 01 00 00
{3834525} normal block at 0x000001986D8DB080, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001986D87DC50, 8 bytes long.
Data: <Ðé•m > D0 E9 95 6D 98 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001986D8713D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001986D871CB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001986D885360, 16 bytes long.
Data: <ød m > F8 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001986D885680, 16 bytes long.
Data: <Ðd m > D0 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001986D881BB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001986D885310, 16 bytes long.
Data: <¨d m > A8 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001986D885630, 16 bytes long.
Data: < d m > 80 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001986D885C70, 16 bytes long.
Data: <Xd m > 58 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001986D8858B0, 16 bytes long.
Data: <0d m > 30 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001986D86EFE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001986D885540, 16 bytes long.
Data: <xï†m > 78 EF 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001986D881250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001986D885B30, 16 bytes long.
Data: <Pï†m > 50 EF 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001986D884E10, 16 bytes long.
Data: <(ï†m > 28 EF 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001986D8854A0, 16 bytes long.
Data: < ï†m > 00 EF 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001986D885AE0, 16 bytes long.
Data: <Øî†m > D8 EE 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001986D8854F0, 16 bytes long.
Data: <°î†m > B0 EE 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001986D885400, 16 bytes long.
Data: < î†m > 88 EE 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001986D881430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001986D8859F0, 16 bytes long.
Data: <`î†m > 60 EE 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001986D86EE60, 320 bytes long.
Data: <ðY m 0 m > F0 59 88 6D 98 01 00 00 30 14 88 6D 98 01 00 00
{267} normal block at 0x000001986D8859A0, 16 bytes long.
Data: < d m > 10 64 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001986D885450, 16 bytes long.
Data: <èc m > E8 63 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001986D8813D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001986D885A90, 16 bytes long.
Data: <Àc m > C0 63 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001986D881670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001986D885270, 16 bytes long.
Data: < c m > 08 63 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001986D885950, 16 bytes long.
Data: <àb m > E0 62 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001986D884FF0, 16 bytes long.
Data: <¸b m > B8 62 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001986D885720, 16 bytes long.
Data: < b m > 90 62 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001986D884FA0, 16 bytes long.
Data: <hb m > 68 62 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001986D885A40, 16 bytes long.
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{255} normal block at 0x000001986D885220, 16 bytes long.
Data: < †m > 00 C2 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001986D86C200, 40 bytes long.
Data: < R m °³^o > 20 52 88 6D 98 01 00 00 B0 B3 5E 6F 98 01 00 00
{253} normal block at 0x000001986D885BD0, 16 bytes long.
Data: < b m > 20 62 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001986D885B80, 16 bytes long.
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{251} normal block at 0x000001986D881B50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001986D884F50, 16 bytes long.
Data: <Ða m > D0 61 88 6D 98 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001986D8861D0, 992 bytes long.
Data: <PO m P m > 50 4F 88 6D 98 01 00 00 50 1B 88 6D 98 01 00 00
{85} normal block at 0x000001986D880EF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001986D87DE80, 16 bytes long.
Data: < Ú†m > 00 DA 86 6D 98 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001986D86DA00, 40 bytes long.
Data: < Þ‡m ð m > 80 DE 87 6D 98 01 00 00 F0 0E 88 6D 98 01 00 00
{62} normal block at 0x000001986D87E010, 16 bytes long.
Data: < ꡨ÷ > 80 EA A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001986D87D750, 16 bytes long.
Data: <@顨÷ > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001986D87DCA0, 16 bytes long.
Data: <øWž¨÷ > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001986D87D4D0, 16 bytes long.
Data: <ØWž¨÷ > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001986D87E150, 16 bytes long.
Data: <P ž¨÷ > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001986D87D890, 16 bytes long.
Data: <0 ž¨÷ > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001986D87DBB0, 16 bytes long.
Data: <à ž¨÷ > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001986D87D700, 16 bytes long.
Data: < ž¨÷ > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001986D87DDE0, 16 bytes long.
Data: <p ž¨÷ > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001986D87D340, 16 bytes long.
Data: < Àœ¨÷ > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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