Task 38598804
| Name | MCL1_A26_A35_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND1135_1 |
| Workunit | 31553852 |
| Created | 8 Apr 2026, 12:25:49 UTC |
| Sent | 8 Apr 2026, 12:25:53 UTC |
| Report deadline | 13 Apr 2026, 12:25:53 UTC |
| Received | 8 Apr 2026, 13:09:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638150 |
| Run time | 41 min 34 sec |
| CPU time | 30 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,988.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 453.05 MB |
| Peak swap size | 1.23 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:27:22 (8420): wrapper (7.9.26016): starting
14:27:22 (8420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
14:27:24 (8420): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:27:24 (8420): 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
15:07:33 (8420): C:/Windows/system32/cmd.exe exited; CPU time 1855.140625
15:07:33 (8420): app exit status: 0x16
15:07:33 (8420): 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: 26035439 bytes.
Dumping objects ->
{3835220} normal block at 0x000001B27BEB5500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001B27BEB4D20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x000001B27A1648D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835187} normal block at 0x000001B27A164860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x000001B27A1647F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835145} normal block at 0x000001B27BE55690, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835134} normal block at 0x000001B27BE6E040, 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) : {3835131} normal block at 0x000001B27A15D2D0, 8 bytes long.
Data: < ]z² > 00 00 5D 7A B2 01 00 00
{3834533} normal block at 0x000001B27BE6E880, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001B27A15D640, 8 bytes long.
Data: < ;ë{² > 00 3B EB 7B B2 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B27A151010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B27A151AF0, 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 0x000001B27A164E80, 16 bytes long.
Data: <È` z² > C8 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B27A165970, 16 bytes long.
Data: < ` z² > A0 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B27A1607F0, 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 0x000001B27A1651F0, 16 bytes long.
Data: <x` z² > 78 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B27A165150, 16 bytes long.
Data: <P` z² > 50 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B27A165650, 16 bytes long.
Data: <(` z² > 28 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B27A165100, 16 bytes long.
Data: < ` z² > 00 60 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B27A1642B0, 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 0x000001B27A165AB0, 16 bytes long.
Data: <X z² > 58 02 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B27A160430, 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 0x000001B27A165920, 16 bytes long.
Data: <0 z² > 30 02 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B27A1651A0, 16 bytes long.
Data: < z² > 08 02 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B27A165BA0, 16 bytes long.
Data: <à z² > E0 01 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B27A164DE0, 16 bytes long.
Data: <¸ z² > B8 01 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B27A164FC0, 16 bytes long.
Data: < z² > 90 01 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B27A1653D0, 16 bytes long.
Data: <h z² > 68 01 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B27A160310, 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 0x000001B27A165380, 16 bytes long.
Data: <@ z² > 40 01 15 7A B2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B27A150140, 320 bytes long.
Data: < S z² z² > 80 53 16 7A B2 01 00 00 10 03 16 7A B2 01 00 00
{273} normal block at 0x000001B27A165240, 16 bytes long.
Data: <à_ z² > E0 5F 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B27A1658D0, 16 bytes long.
Data: <¸_ z² > B8 5F 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B27A160FD0, 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 0x000001B27A165290, 16 bytes long.
Data: < _ z² > 90 5F 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B27A160F70, 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 0x000001B27A165880, 16 bytes long.
Data: <Ø^ z² > D8 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B27A164F70, 16 bytes long.
Data: <°^ z² > B0 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B27A165830, 16 bytes long.
Data: < ^ z² > 88 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B27A165A10, 16 bytes long.
Data: <`^ z² > 60 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B27A165C90, 16 bytes long.
Data: <8^ z² > 38 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B27A1650B0, 16 bytes long.
Data: < ^ z² > 10 5E 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B27A165060, 16 bytes long.
Data: < C z² > 90 43 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B27A164390, 40 bytes long.
Data: <`P z² Vå{² > 60 50 16 7A B2 01 00 00 90 56 E5 7B B2 01 00 00
{259} normal block at 0x000001B27A165C40, 16 bytes long.
Data: <ð] z² > F0 5D 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B27A165790, 16 bytes long.
Data: <È] z² > C8 5D 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B27A160790, 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 0x000001B27A164F20, 16 bytes long.
Data: < ] z² > A0 5D 16 7A B2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B27A165DA0, 992 bytes long.
Data: < O z² z² > 20 4F 16 7A B2 01 00 00 90 07 16 7A B2 01 00 00
{91} normal block at 0x000001B27A1611B0, 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 0x000001B27A15D5A0, 16 bytes long.
Data: <Ðã z² > D0 E3 14 7A B2 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B27A14E3D0, 40 bytes long.
Data: < Õ z² ° z² > A0 D5 15 7A B2 01 00 00 B0 11 16 7A B2 01 00 00
{68} normal block at 0x000001B27A15CB00, 16 bytes long.
Data: < ê ›÷ > 80 EA 9D 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B27A15CEC0, 16 bytes long.
Data: <@é ›÷ > 40 E9 9D 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B27A15D370, 16 bytes long.
Data: <øWš›÷ > F8 57 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B27A15D0F0, 16 bytes long.
Data: <ØWš›÷ > D8 57 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B27A15CD80, 16 bytes long.
Data: <P š›÷ > 50 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B27A15D7D0, 16 bytes long.
Data: <0 š›÷ > 30 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B27A15D5F0, 16 bytes long.
Data: <à š›÷ > E0 02 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B27A15DA50, 16 bytes long.
Data: < š›÷ > 10 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B27A15D690, 16 bytes long.
Data: <p š›÷ > 70 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B27A15D230, 16 bytes long.
Data: < À ›÷ > 18 C0 98 9B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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