Task 38637465
| Name | tnks2_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6678_2 |
| Workunit | 31585343 |
| Created | 29 Apr 2026, 16:31:55 UTC |
| Sent | 29 Apr 2026, 16:32:01 UTC |
| Report deadline | 4 May 2026, 16:32:01 UTC |
| Received | 30 Apr 2026, 4:56:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611060 |
| Run time | 2 min 34 sec |
| CPU time | 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,583.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 535.59 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 4.03 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>
21:53:01 (49384): wrapper (7.9.26016): starting
21:53:01 (49384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
21:53:03 (49384): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:53:03 (49384): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
21:54:24 (49384): C:/Windows/system32/cmd.exe exited; CPU time 57.046875
21:54:24 (49384): app exit status: 0x16
21:54:24 (49384): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 2144095 bytes.
Dumping objects ->
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{3835495} normal block at 0x00000237DF836570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x00000237DF836650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835473} normal block at 0x00000237DF8365E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835462} normal block at 0x00000237DF836500, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835431} normal block at 0x00000237E16094B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835420} normal block at 0x00000237E161E170, 102 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) : {3835417} normal block at 0x00000237DF82DA70, 8 bytes long.
Data: < }ß7 > 00 00 7D DF 37 02 00 00
{3834676} normal block at 0x00000237E161EE80, 102 bytes long.
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{3833957} normal block at 0x00000237DF82D7F0, 8 bytes long.
Data: <`× ß7 > 60 D7 81 DF 37 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000237DF821160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000237DF821EE0, 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 0x00000237DF830F00, 32 bytes long.
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{287} normal block at 0x00000237DF8366C0, 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 0x00000237DF8353D0, 16 bytes long.
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{285} normal block at 0x00000237DF831500, 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 0x00000237DF835380, 16 bytes long.
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{282} normal block at 0x00000237DF835790, 16 bytes long.
Data: < ħ7 > 98 08 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000237DF835290, 16 bytes long.
Data: <p ħ7 > 70 08 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000237DF835240, 16 bytes long.
Data: <H ħ7 > 48 08 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000237DF835740, 16 bytes long.
Data: < ħ7 > 20 08 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000237DF8356F0, 16 bytes long.
Data: <ø ƒß7 > F8 07 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000237DF830A20, 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 0x00000237DF8351F0, 16 bytes long.
Data: <Ð ƒß7 > D0 07 83 DF 37 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000237DF8307D0, 320 bytes long.
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{273} normal block at 0x00000237DF834E30, 16 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000237DF8357E0, 16 bytes long.
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{266} normal block at 0x00000237DF834ED0, 16 bytes long.
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{265} normal block at 0x00000237DF835100, 16 bytes long.
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{261} normal block at 0x00000237DF81C100, 40 bytes long.
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{260} normal block at 0x00000237DF835560, 16 bytes long.
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{259} normal block at 0x00000237DF835060, 16 bytes long.
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{258} normal block at 0x00000237DF830DE0, 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 0x00000237DF8355B0, 16 bytes long.
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{256} normal block at 0x00000237DF835CA0, 992 bytes long.
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{92} normal block at 0x00000237DF8318C0, 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 0x00000237DF82DC50, 16 bytes long.
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{90} normal block at 0x00000237DF81E3F0, 40 bytes long.
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{68} normal block at 0x00000237DF82DD90, 16 bytes long.
Data: <@éîX÷ > 40 E9 EE 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000237DF82D930, 16 bytes long.
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{65} normal block at 0x00000237DF82D980, 16 bytes long.
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{64} normal block at 0x00000237DF82D700, 16 bytes long.
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{63} normal block at 0x00000237DF82D070, 16 bytes long.
Data: <à ëX÷ > E0 02 EB 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000237DF82D3E0, 16 bytes long.
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{61} normal block at 0x00000237DF82DF70, 16 bytes long.
Data: <p ëX÷ > 70 04 EB 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000237DF82D0C0, 16 bytes long.
Data: < ÀéX÷ > 18 C0 E9 58 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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