Task 38643336
| Name | shp2_A21_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4936_1 |
| Workunit | 31589727 |
| Created | 7 May 2026, 12:35:51 UTC |
| Sent | 7 May 2026, 12:35:54 UTC |
| Report deadline | 12 May 2026, 12:35:54 UTC |
| Received | 7 May 2026, 12:53:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640564 |
| Run time | 6 min 10 sec |
| CPU time | 6 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,691.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.52 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:44:30 (46244): wrapper (7.9.26016): starting
08:44:30 (46244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
08:45:08 (46244): Library/usr/bin/tar.exe exited; CPU time 0.078125
08:45:08 (46244): 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
08:52:20 (46244): C:/Windows/system32/cmd.exe exited; CPU time 370.765625
08:52:20 (46244): app exit status: 0x16
08:52:20 (46244): 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: 7487957 bytes.
Dumping objects ->
{3835199} normal block at 0x000001E795C4A800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001E795C4A090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000001E795C49FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x000001E795C4A1E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x000001E795C4A410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x000001E797839D30, 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) : {3835111} normal block at 0x000001E795C1B920, 8 bytes long.
Data: < p—ç > 00 00 70 97 E7 01 00 00
{3833955} normal block at 0x000001E795C1C5A0, 8 bytes long.
Data: < ïÀ•ç > 20 EF C0 95 E7 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E795C25810, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E795C0BB10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001E795C266C0, 16 bytes long.
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{292} normal block at 0x000001E795C26AD0, 16 bytes long.
Data: <à|•ç > E0 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E795C20A90, 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 0x000001E795C26670, 16 bytes long.
Data: <¸|•ç > B8 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E795C26620, 16 bytes long.
Data: < |奍 > 90 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E795C27570, 16 bytes long.
Data: <h|奍 > 68 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E795C274D0, 16 bytes long.
Data: <@|奍 > 40 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E795C22560, 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 0x000001E795C272F0, 16 bytes long.
Data: <8 Á•ç > 38 17 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E795C212D0, 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 0x000001E795C27110, 16 bytes long.
Data: < Á•ç > 10 17 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E795C26E40, 16 bytes long.
Data: <è Á•ç > E8 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E795C27480, 16 bytes long.
Data: <À Á•ç > C0 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E795C270C0, 16 bytes long.
Data: < Á•ç > 98 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E795C26DF0, 16 bytes long.
Data: <p Á•ç > 70 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E795C26A80, 16 bytes long.
Data: <H Á•ç > 48 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E795C207F0, 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 0x000001E795C272A0, 16 bytes long.
Data: < Á•ç > 20 16 C1 95 E7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E795C11620, 320 bytes long.
Data: < r•ç ð •ç > A0 72 C2 95 E7 01 00 00 F0 07 C2 95 E7 01 00 00
{273} normal block at 0x000001E795C26F80, 16 bytes long.
Data: < |奍 > 20 7C C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E795C26A30, 16 bytes long.
Data: <ø{•ç > F8 7B C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E795C213F0, 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 0x000001E795C26C60, 16 bytes long.
Data: <Ð{•ç > D0 7B C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E795C20D90, 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 0x000001E795C271B0, 16 bytes long.
Data: < {奍 > 18 7B C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E795C26DA0, 16 bytes long.
Data: <ðz•ç > F0 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E795C27430, 16 bytes long.
Data: <Èz•ç > C8 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E795C268A0, 16 bytes long.
Data: < z•ç > A0 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E795C27070, 16 bytes long.
Data: <xz奍 > 78 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E795C27160, 16 bytes long.
Data: <Pz奍 > 50 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E795C27520, 16 bytes long.
Data: <°&•ç > B0 26 C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E795C226B0, 40 bytes long.
Data: < u•ç 0 ƒ—ç > 20 75 C2 95 E7 01 00 00 30 9D 83 97 E7 01 00 00
{259} normal block at 0x000001E795C269E0, 16 bytes long.
Data: <0z奍 > 30 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E795C27020, 16 bytes long.
Data: < z奍 > 08 7A C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E795C20E50, 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 0x000001E795C27390, 16 bytes long.
Data: <ày•ç > E0 79 C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E795C279E0, 992 bytes long.
Data: < s奍 P 奍 > 90 73 C2 95 E7 01 00 00 50 0E C2 95 E7 01 00 00
{91} normal block at 0x000001E795C210F0, 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 0x000001E795C1C550, 16 bytes long.
Data: <p(奍 > 70 28 C2 95 E7 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001E795C22870, 40 bytes long.
Data: <PÅÁ•ç ð •ç > 50 C5 C1 95 E7 01 00 00 F0 10 C2 95 E7 01 00 00
{68} normal block at 0x000001E795C1C460, 16 bytes long.
Data: < ê Ê÷ > 80 EA 03 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E795C1C2D0, 16 bytes long.
Data: <@é Ê÷ > 40 E9 03 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E795C1C0F0, 16 bytes long.
Data: <øW Ê÷ > F8 57 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E795C1C0A0, 16 bytes long.
Data: <ØW Ê÷ > D8 57 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E795C1BA60, 16 bytes long.
Data: <P Ê÷ > 50 04 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E795C1BF60, 16 bytes long.
Data: <0 Ê÷ > 30 04 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E795C1C1E0, 16 bytes long.
Data: <à Ê÷ > E0 02 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E795C1C410, 16 bytes long.
Data: < Ê÷ > 10 04 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E795C1B790, 16 bytes long.
Data: <p Ê÷ > 70 04 00 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E795C1BDD0, 16 bytes long.
Data: < ÀþÉ÷ > 18 C0 FE C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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