Task 38661850
| Name | test_791-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND8434_0 |
| Workunit | 31605225 |
| Created | 24 Oct 2026, 16:24:43 UTC |
| Sent | 24 Oct 2026, 16:37:41 UTC |
| Report deadline | 29 Oct 2026, 16:37:41 UTC |
| Received | 24 Oct 2026, 16:44:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652004 |
| Run time | 4 min 13 sec |
| CPU time | 2 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,740.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.96 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 4.12 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>
10:39:31 (26840): wrapper (7.9.26016): starting
10:39:31 (26840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
10:39:33 (26840): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:39:33 (26840): 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
10:42:42 (26840): C:/Windows/system32/cmd.exe exited; CPU time 165.328125
10:42:42 (26840): app exit status: 0x16
10:42:42 (26840): 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: 1704585 bytes.
Dumping objects ->
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{3835246} normal block at 0x00000182F3224C80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x00000182F3224BA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x00000182F3224AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x00000182F3224B30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x00000182F4F945B0, 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) : {3835169} normal block at 0x00000182F321E970, 8 bytes long.
Data: < ó‚ > 00 00 1A F3 82 01 00 00
{3833955} normal block at 0x00000182F321EB50, 8 bytes long.
Data: <0æ/ó‚ > 30 E6 2F F3 82 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000182F3220800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000182F3216280, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{292} normal block at 0x00000182F3226160, 16 bytes long.
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{291} normal block at 0x00000182F3220050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000182F32259E0, 16 bytes long.
Data: <ÈU"ó‚ > C8 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000182F3225DF0, 16 bytes long.
Data: < U"ó‚ > A0 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000182F3225E90, 16 bytes long.
Data: <xU"ó‚ > 78 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000182F3226340, 16 bytes long.
Data: <PU"ó‚ > 50 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000182F3224890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000182F3226110, 16 bytes long.
Data: <X !ó‚ > 58 8F 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000182F321FAB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000182F3226200, 16 bytes long.
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{281} normal block at 0x00000182F32265C0, 16 bytes long.
Data: < !ó‚ > 08 8F 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000182F32262A0, 16 bytes long.
Data: <àŽ!ó‚ > E0 8E 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000182F3225B70, 16 bytes long.
Data: <¸Ž!ó‚ > B8 8E 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000182F3225DA0, 16 bytes long.
Data: < Ž!ó‚ > 90 8E 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000182F3226520, 16 bytes long.
Data: <hŽ!ó‚ > 68 8E 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000182F321F7B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000182F32261B0, 16 bytes long.
Data: <@Ž!ó‚ > 40 8E 21 F3 82 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000182F3218E40, 320 bytes long.
Data: <°a"ó‚ °÷!ó‚ > B0 61 22 F3 82 01 00 00 B0 F7 21 F3 82 01 00 00
{273} normal block at 0x00000182F32258F0, 16 bytes long.
Data: <0U"ó‚ > 30 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000182F3226660, 16 bytes long.
Data: < U"ó‚ > 08 55 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000182F321FFF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000182F3225760, 16 bytes long.
Data: <àT"ó‚ > E0 54 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000182F321F630, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000182F3225AD0, 16 bytes long.
Data: <(T"ó‚ > 28 54 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000182F3225F30, 16 bytes long.
Data: < T"ó‚ > 00 54 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000182F3225EE0, 16 bytes long.
Data: <ØS"ó‚ > D8 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000182F3225FD0, 16 bytes long.
Data: <°S"ó‚ > B0 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000182F32264D0, 16 bytes long.
Data: < S"ó‚ > 88 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000182F321F2D0, 16 bytes long.
Data: <`S"ó‚ > 60 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000182F321F1E0, 16 bytes long.
Data: <`F"ó‚ > 60 46 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000182F3224660, 40 bytes long.
Data: <àñ!ó‚ °Eùô‚ > E0 F1 21 F3 82 01 00 00 B0 45 F9 F4 82 01 00 00
{259} normal block at 0x00000182F321F190, 16 bytes long.
Data: <@S"ó‚ > 40 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000182F321EE20, 16 bytes long.
Data: < S"ó‚ > 18 53 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000182F32201D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000182F321ECE0, 16 bytes long.
Data: <ðR"ó‚ > F0 52 22 F3 82 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000182F32252F0, 992 bytes long.
Data: <àì!ó‚ Ð "ó‚ > E0 EC 21 F3 82 01 00 00 D0 01 22 F3 82 01 00 00
{91} normal block at 0x00000182F321FF90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000182F321EF60, 16 bytes long.
Data: <`î ó‚ > 60 EE 20 F3 82 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000182F320EE60, 40 bytes long.
Data: <`ï!ó‚ ÿ!ó‚ > 60 EF 21 F3 82 01 00 00 90 FF 21 F3 82 01 00 00
{68} normal block at 0x00000182F321E6F0, 16 bytes long.
Data: < ê …÷ > 80 EA 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000182F321EC40, 16 bytes long.
Data: <@é …÷ > 40 E9 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000182F321E920, 16 bytes long.
Data: <øWÿ„÷ > F8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000182F321F320, 16 bytes long.
Data: <ØWÿ„÷ > D8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000182F321EB00, 16 bytes long.
Data: <P ÿ„÷ > 50 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000182F321EBF0, 16 bytes long.
Data: <0 ÿ„÷ > 30 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000182F321ED80, 16 bytes long.
Data: <à ÿ„÷ > E0 02 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000182F321E5B0, 16 bytes long.
Data: < ÿ„÷ > 10 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000182F321ED30, 16 bytes long.
Data: <p ÿ„÷ > 70 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000182F321EBA0, 16 bytes long.
Data: < Àý„÷ > 18 C0 FD 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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