Task 38607340
| Name | JNK1_A13_A20_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND6962_3 |
| Workunit | 31560845 |
| Created | 14 Apr 2026, 9:22:14 UTC |
| Sent | 14 Apr 2026, 9:22:22 UTC |
| Report deadline | 19 Apr 2026, 9:22:22 UTC |
| Received | 14 Apr 2026, 14:22:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562809 |
| Run time | 4 hours 38 min 20 sec |
| CPU time | 4 hours 24 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,317.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 623.49 MB |
| Peak swap size | 2.88 GB |
| Peak disk usage | 3.05 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>
03:46:01 (9192): wrapper (7.9.26016): starting
03:46:01 (9192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A20_0.pdb
QB_A13_A20_0.xml
QB_A13_A20.inpcrd
QB_A13_A20_input.yaml
QB_A13_A20.pdb
QB_A13_A20.prmtop
QB_A13_A20_sys.xml
run.bat
run.sh
03:46:03 (9192): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:46:03 (9192): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
08:21:07 (9192): C:/Windows/system32/cmd.exe exited; CPU time 15886.109375
08:21:07 (9192): app exit status: 0x16
08:21:07 (9192): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 167558033 bytes.
Dumping objects ->
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{3835240} normal block at 0x0000019ECB101020, 48 bytes long.
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{3835229} normal block at 0x0000019ECB100D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000019ECB100D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000019ECB100CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x0000019EC9613B50, 235 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) : {3835162} normal block at 0x0000019EC9607BC0, 8 bytes long.
Data: < Ëž > 00 00 11 CB 9E 01 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <Ð83Ëž > D0 38 33 CB 9E 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019EC9611010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019EC95FB3B0, 80 bytes long.
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000019EC96121E0, 16 bytes long.
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{275} normal block at 0x0000019EC9612460, 16 bytes long.
Data: <@Î`Éž > 40 CE 60 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019EC9612190, 16 bytes long.
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{273} normal block at 0x0000019EC9612370, 16 bytes long.
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{272} normal block at 0x0000019EC9612230, 16 bytes long.
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{271} normal block at 0x0000019EC960DA20, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x0000019EC9612690, 16 bytes long.
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{269} normal block at 0x0000019EC960CDA0, 320 bytes long.
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Data: <pAaÉž > 70 41 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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Data: < AaÉž > 20 41 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019EC960D180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000019EC9612D20, 16 bytes long.
Data: <h@aÉž > 68 40 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019EC9612CD0, 16 bytes long.
Data: <@@aÉž > 40 40 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019EC9612870, 16 bytes long.
Data: < @aÉž > 18 40 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019EC9612640, 16 bytes long.
Data: <ð?aÉž > F0 3F 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019EC96127D0, 16 bytes long.
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{258} normal block at 0x0000019EC9612320, 16 bytes long.
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{256} normal block at 0x0000019EC9612C30, 16 bytes long.
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{255} normal block at 0x0000019EC960C070, 40 bytes long.
Data: <0,aÉž K*Ëž > 30 2C 61 C9 9E 01 00 00 90 4B 2A CB 9E 01 00 00
{254} normal block at 0x0000019EC96128C0, 16 bytes long.
Data: < ?aÉž > 80 3F 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019EC96120A0, 16 bytes long.
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{252} normal block at 0x0000019EC960D9C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000019EC9612050, 16 bytes long.
Data: <0?aÉž > 30 3F 61 C9 9E 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000019EC9613F30, 992 bytes long.
Data: <P aÉž ÀÙ`Éž > 50 20 61 C9 9E 01 00 00 C0 D9 60 C9 9E 01 00 00
{86} normal block at 0x0000019EC960D000, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000019EC9607B70, 16 bytes long.
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{62} normal block at 0x0000019EC9607F80, 16 bytes long.
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{61} normal block at 0x0000019EC9607440, 16 bytes long.
Data: <øW†´÷ > F8 57 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019EC96070D0, 16 bytes long.
Data: <ØW†´÷ > D8 57 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019EC9607E40, 16 bytes long.
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{58} normal block at 0x0000019EC9607990, 16 bytes long.
Data: <0 †´÷ > 30 04 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019EC9607FD0, 16 bytes long.
Data: <à †´÷ > E0 02 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019EC9607A80, 16 bytes long.
Data: < †´÷ > 10 04 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000019EC96078F0, 16 bytes long.
Data: <p †´÷ > 70 04 86 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019EC9607F30, 16 bytes long.
Data: < À„´÷ > 18 C0 84 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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