Task 38622468
| Name | MCL1_A07_A31_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND0174_0 |
| Workunit | 31573219 |
| Created | 20 Apr 2026, 18:33:09 UTC |
| Sent | 20 Apr 2026, 18:33:12 UTC |
| Report deadline | 25 Apr 2026, 18:33:12 UTC |
| Received | 21 Apr 2026, 16:07:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 163955 |
| Run time | 1 hours 51 min 20 sec |
| CPU time | 1 hours 41 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,720.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 508.06 MB |
| Peak swap size | 8.11 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:15:03 (31348): wrapper (7.9.26016): starting
16:15:03 (31348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
16:15:04 (31348): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:15:04 (31348): 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 'G:\PROGRAM1\BOINC\DATA\slots\1\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 'G:\PROGRAM1\BOINC\DATA\slots\1\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 "G:\PROGRAM1\BOINC\DATA\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\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
18:05:53 (31348): C:/Windows/system32/cmd.exe exited; CPU time 6099.140625
18:05:53 (31348): app exit status: 0x16
18:05:53 (31348): 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: 120718763 bytes.
Dumping objects ->
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Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x000002284561F8A0, 48 bytes long.
Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835258} normal block at 0x0000022843847860, 48 bytes long.
Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C
{3835247} normal block at 0x0000022843847780, 48 bytes long.
Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835236} normal block at 0x0000022843847D30, 48 bytes long.
Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41
{3835205} normal block at 0x0000022845667C90, 64 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835194} normal block at 0x0000022845681AA0, 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) : {3835191} normal block at 0x000002284383FB40, 8 bytes long.
Data: < ÏC( > 00 00 CF 43 28 02 00 00
{3834568} normal block at 0x0000022845681D60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002284383FAA0, 8 bytes long.
Data: <ÀnlE( > C0 6E 6C 45 28 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022843833510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000022843834A40, 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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{295} normal block at 0x0000022843842BC0, 32 bytes long.
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Data: < ’„C( > 00 92 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022843848940, 16 bytes long.
Data: <Ø‘„C( > D8 91 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022843848350, 16 bytes long.
Data: <°‘„C( > B0 91 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022843847940, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000022843848030, 16 bytes long.
Data: <øPƒC( > F8 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022843842920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000022843848300, 16 bytes long.
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{285} normal block at 0x0000022843847FE0, 16 bytes long.
Data: <¨PƒC( > A8 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000228438484E0, 16 bytes long.
Data: < PƒC( > 80 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022843848260, 16 bytes long.
Data: <XPƒC( > 58 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022843848DF0, 16 bytes long.
Data: <0PƒC( > 30 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022843848670, 16 bytes long.
Data: < PƒC( > 08 50 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022843841FC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000022843848210, 16 bytes long.
Data: <àOƒC( > E0 4F 83 43 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022843834FE0, 320 bytes long.
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Data: < ‘„C( > 90 91 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022843848E40, 16 bytes long.
Data: <h‘„C( > 68 91 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022843842260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000022843848CB0, 16 bytes long.
Data: <@‘„C( > 40 91 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022843842E60, 32 bytes long.
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{272} normal block at 0x00000228438482B0, 16 bytes long.
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Data: <` „C( > 60 90 84 43 28 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022843848BC0, 16 bytes long.
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{265} normal block at 0x00000228438483A0, 16 bytes long.
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{264} normal block at 0x00000228438478D0, 40 bytes long.
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{263} normal block at 0x00000228438488A0, 16 bytes long.
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{262} normal block at 0x00000228438480D0, 16 bytes long.
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{261} normal block at 0x00000228438427A0, 32 bytes long.
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{259} normal block at 0x0000022843848F50, 992 bytes long.
Data: <  „C(  '„C( > A0 8D 84 43 28 02 00 00 A0 27 84 43 28 02 00 00
{95} normal block at 0x0000022843842D40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002284383FF50, 16 bytes long.
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{71} normal block at 0x0000022843840450, 16 bytes long.
Data: <@éÀµö > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002284383FEB0, 16 bytes long.
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{69} normal block at 0x00000228438405E0, 16 bytes long.
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{68} normal block at 0x000002284383FC30, 16 bytes long.
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{67} normal block at 0x00000228438403B0, 16 bytes long.
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{66} normal block at 0x000002284383FC80, 16 bytes long.
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{65} normal block at 0x000002284383FE10, 16 bytes long.
Data: < ½µö > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002284383F910, 16 bytes long.
Data: <p ½µö > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002284383F8C0, 16 bytes long.
Data: < À»µö > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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