Task 38645208
| Name | shp2_A07_A24_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8620_6 |
| Workunit | 31589622 |
| Created | 15 May 2026, 9:30:43 UTC |
| Sent | 15 May 2026, 9:30:46 UTC |
| Report deadline | 20 May 2026, 9:30:46 UTC |
| Received | 15 May 2026, 9:34:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648535 |
| Run time | 2 min 32 sec |
| CPU time | 1 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,245.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 924.66 MB |
| Peak swap size | 10.15 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:31:37 (40404): wrapper (7.9.26016): starting
11:31:37 (40404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
11:31:39 (40404): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:31:39 (40404): 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
11:33:19 (40404): C:/Windows/system32/cmd.exe exited; CPU time 85.593750
11:33:19 (40404): app exit status: 0x16
11:33:19 (40404): 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: 2111585 bytes.
Dumping objects ->
{3835234} normal block at 0x00000183E3FDA540, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x00000183E3FDA770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x00000183E3FDAD20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835201} normal block at 0x00000183E3FDA620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x00000183E3FDAD90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835159} normal block at 0x00000183E407BE80, 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) : {3835146} normal block at 0x00000183E23E7790, 8 bytes long.
Data: < Õム> 00 00 D5 E3 83 01 00 00
{3833949} normal block at 0x00000183E23E76A0, 8 bytes long.
Data: <`) äƒ > 60 29 15 E4 83 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000183E23F1390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000183E23DB000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000183E23F25B0, 16 bytes long.
Data: <ØE?⃠> D8 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000183E23F2AB0, 16 bytes long.
Data: <°E?⃠> B0 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000183E23EDEF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000183E23F2420, 16 bytes long.
Data: < E?⃠> 88 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000183E23F23D0, 16 bytes long.
Data: <`E?⃠> 60 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000183E23F2380, 16 bytes long.
Data: <8E?⃠> 38 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000183E23F2880, 16 bytes long.
Data: < E?⃠> 10 45 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000183E23EBAF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000183E23F2330, 16 bytes long.
Data: <(½=⃠> 28 BD 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000183E23ED530, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000183E23F2790, 16 bytes long.
Data: < ½=⃠> 00 BD 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000183E23F22E0, 16 bytes long.
Data: <ؼ=⃠> D8 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000183E23F3140, 16 bytes long.
Data: <°¼=⃠> B0 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000183E23F30F0, 16 bytes long.
Data: < ¼=⃠> 88 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000183E23F31E0, 16 bytes long.
Data: <`¼=⃠> 60 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000183E23F29C0, 16 bytes long.
Data: <8¼=⃠> 38 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000183E23ED890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000183E23F30A0, 16 bytes long.
Data: < ¼=⃠> 10 BC 3D E2 83 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000183E23DBC10, 320 bytes long.
Data: < 0?⃠Ø>⃠> A0 30 3F E2 83 01 00 00 90 D8 3E E2 83 01 00 00
{270} normal block at 0x00000183E23F26F0, 16 bytes long.
Data: <ðD?⃠> F0 44 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000183E23F2510, 16 bytes long.
Data: <ÈD?⃠> C8 44 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000183E23EDE90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000183E23F2A60, 16 bytes long.
Data: < D?⃠> A0 44 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000183E23EDAD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000183E23F3230, 16 bytes long.
Data: <èC?⃠> E8 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000183E23F2BF0, 16 bytes long.
Data: <ÀC?⃠> C0 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000183E23F3000, 16 bytes long.
Data: < C?⃠> 98 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000183E23F2EC0, 16 bytes long.
Data: <pC?⃠> 70 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000183E23F2DD0, 16 bytes long.
Data: <HC?⃠> 48 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000183E23F2CE0, 16 bytes long.
Data: < C?⃠> 20 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000183E23F2D30, 16 bytes long.
Data: < ½>⃠> 20 BD 3E E2 83 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000183E23EBD20, 40 bytes long.
Data: <0-?⃠¾ äƒ > 30 2D 3F E2 83 01 00 00 80 BE 07 E4 83 01 00 00
{256} normal block at 0x00000183E23F3190, 16 bytes long.
Data: < C?⃠> 00 43 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000183E23F2FB0, 16 bytes long.
Data: <ØB?⃠> D8 42 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000183E23ED830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000183E23F2D80, 16 bytes long.
Data: <°B?⃠> B0 42 3F E2 83 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000183E23F42B0, 992 bytes long.
Data: < -?⃠0Ø>⃠> 80 2D 3F E2 83 01 00 00 30 D8 3E E2 83 01 00 00
{88} normal block at 0x00000183E23ED470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000183E23E7240, 16 bytes long.
Data: <0¹>⃠> 30 B9 3E E2 83 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000183E23EB930, 40 bytes long.
Data: <@r>⃠pÔ>⃠> 40 72 3E E2 83 01 00 00 70 D4 3E E2 83 01 00 00
{65} normal block at 0x00000183E23E7920, 16 bytes long.
Data: < ê9 ÷ > 80 EA 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000183E23E75B0, 16 bytes long.
Data: <@é9 ÷ > 40 E9 39 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000183E23E6E30, 16 bytes long.
Data: <øW6 ÷ > F8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000183E23E71F0, 16 bytes long.
Data: <ØW6 ÷ > D8 57 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000183E23E7100, 16 bytes long.
Data: <P 6 ÷ > 50 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000183E23E6FC0, 16 bytes long.
Data: <0 6 ÷ > 30 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000183E23E6DE0, 16 bytes long.
Data: <à 6 ÷ > E0 02 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000183E23E7B50, 16 bytes long.
Data: < 6 ÷ > 10 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000183E23E7B00, 16 bytes long.
Data: <p 6 ÷ > 70 04 36 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000183E23E7290, 16 bytes long.
Data: < À4 ÷ > 18 C0 34 16 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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