Task 38597274
| Name | p38_A08_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2363_0 |
| Workunit | 31553177 |
| Created | 8 Apr 2026, 7:45:06 UTC |
| Sent | 8 Apr 2026, 8:03:23 UTC |
| Report deadline | 13 Apr 2026, 8:03:23 UTC |
| Received | 8 Apr 2026, 8:10:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 4 min 49 sec |
| CPU time | 3 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 561.18 MB |
| Peak swap size | 5.06 GB |
| Peak disk usage | 2.79 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:04:15 (23784): wrapper (7.9.26016): starting
01:04:15 (23784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
01:04:16 (23784): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:16 (23784): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
01:07:49 (23784): C:/Windows/system32/cmd.exe exited; CPU time 199.750000
01:07:49 (23784): app exit status: 0x16
01:07:49 (23784): 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: 3641921 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000002775A584F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000002775A584B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x000002775A584E90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x000002775A584DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x000002775C3C7000, 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) : {3835109} normal block at 0x000002775A57D740, 8 bytes long.
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{3833957} normal block at 0x000002775A57CE80, 8 bytes long.
Data: <PÕVZw > 50 D5 56 5A 77 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002775A570A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002775A571AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002775A585D20, 16 bytes long.
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{293} normal block at 0x000002775A585C80, 16 bytes long.
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{292} normal block at 0x000002775A580B80, 32 bytes long.
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{289} normal block at 0x000002775A585410, 16 bytes long.
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{288} normal block at 0x000002775A586220, 16 bytes long.
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{287} normal block at 0x000002775A584D40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002775A585550, 16 bytes long.
Data: <hüVZw > 68 FC 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002775A5806A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002775A5861D0, 16 bytes long.
Data: <@üVZw > 40 FC 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002775A586130, 16 bytes long.
Data: < üVZw > 18 FC 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002775A585F00, 16 bytes long.
Data: <ðûVZw > F0 FB 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002775A585780, 16 bytes long.
Data: <ÈûVZw > C8 FB 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002775A585A00, 16 bytes long.
Data: < ûVZw > A0 FB 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002775A585B90, 16 bytes long.
Data: <xûVZw > 78 FB 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002775A580640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002775A586270, 16 bytes long.
Data: <PûVZw > 50 FB 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002775A56FB50, 320 bytes long.
Data: <pbXZw @ XZw > 70 62 58 5A 77 02 00 00 40 06 58 5A 77 02 00 00
{274} normal block at 0x000002775A586090, 16 bytes long.
Data: < fXZw > 10 66 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002775A586360, 16 bytes long.
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{272} normal block at 0x000002775A581300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002775A586040, 16 bytes long.
Data: <ÀeXZw > C0 65 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002775A5804C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002775A5859B0, 16 bytes long.
Data: < eXZw > 08 65 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002775A585EB0, 16 bytes long.
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{267} normal block at 0x000002775A585FF0, 16 bytes long.
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{266} normal block at 0x000002775A585BE0, 16 bytes long.
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{265} normal block at 0x000002775A586180, 16 bytes long.
Data: <hdXZw > 68 64 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002775A585A50, 16 bytes long.
Data: <@dXZw > 40 64 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002775A585E60, 16 bytes long.
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{261} normal block at 0x000002775A584B80, 40 bytes long.
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{260} normal block at 0x000002775A585500, 16 bytes long.
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{259} normal block at 0x000002775A5856E0, 16 bytes long.
Data: <øcXZw > F8 63 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002775A580E80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002775A585730, 16 bytes long.
Data: <ÐcXZw > D0 63 58 5A 77 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002775A5863D0, 992 bytes long.
Data: <0WXZw XZw > 30 57 58 5A 77 02 00 00 80 0E 58 5A 77 02 00 00
{92} normal block at 0x000002775A580CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002775A57DD80, 16 bytes long.
Data: <páVZw > 70 E1 56 5A 77 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002775A56E170, 40 bytes long.
Data: < ÝWZw   XZw > 80 DD 57 5A 77 02 00 00 A0 0C 58 5A 77 02 00 00
{69} normal block at 0x000002775A57D830, 16 bytes long.
Data: < êÒ ÷ > 80 EA D2 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002775A57D100, 16 bytes long.
Data: <@éÒ ÷ > 40 E9 D2 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002775A57DA10, 16 bytes long.
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{66} normal block at 0x000002775A57D380, 16 bytes long.
Data: <ØWÏ ÷ > D8 57 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002775A57DC90, 16 bytes long.
Data: <P Ï ÷ > 50 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002775A57D290, 16 bytes long.
Data: <0 Ï ÷ > 30 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002775A57D9C0, 16 bytes long.
Data: <à Ï ÷ > E0 02 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002775A57DB50, 16 bytes long.
Data: < Ï ÷ > 10 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002775A57D060, 16 bytes long.
Data: <p Ï ÷ > 70 04 CF 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002775A57D970, 16 bytes long.
Data: < ÀÍ ÷ > 18 C0 CD 09 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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