Task 38643505
| Name | shp2_A25_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8581_5 |
| Workunit | 31589755 |
| Created | 7 May 2026, 15:01:08 UTC |
| Sent | 7 May 2026, 15:01:24 UTC |
| Report deadline | 12 May 2026, 15:01:24 UTC |
| Received | 7 May 2026, 15:59:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639933 |
| Run time | 56 min 1 sec |
| CPU time | 48 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,205.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 728.94 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:04:39 (19680): wrapper (7.9.26016): starting
17:04:39 (19680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
17:04:41 (19680): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:04:41 (19680): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
17:58:19 (19680): C:/Windows/system32/cmd.exe exited; CPU time 2921.984375
17:58:19 (19680): app exit status: 0x16
17:58:19 (19680): 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: 43618585 bytes.
Dumping objects ->
{3835283} normal block at 0x00000222ADB2A290, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x00000222ADB2A920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x00000222ADB2AB50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835250} normal block at 0x00000222ADB2A7D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x00000222ADB04D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835208} normal block at 0x00000222AF667600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x00000222AF67E7E0, 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) : {3835194} normal block at 0x00000222ADAFB1E0, 8 bytes long.
Data: < @¯" > 00 00 40 AF 22 02 00 00
{3834569} normal block at 0x00000222AF67F230, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x00000222ADAFB000, 8 bytes long.
Data: <0Ko¯" > 30 4B 6F AF 22 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000222ADAFE840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000222ADAF6A40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000222ADB060C0, 16 bytes long.
Data: <Xi°­" > 58 69 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000222ADB05FD0, 16 bytes long.
Data: <0i°­" > 30 69 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000222ADB00530, 32 bytes long.
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{293} normal block at 0x00000222ADB06570, 16 bytes long.
Data: < i°­" > 08 69 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x00000222ADB05F30, 16 bytes long.
Data: <¸h°­" > B8 68 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000222ADB05A30, 16 bytes long.
Data: < h°­" > 90 68 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000222ADB04E50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000222ADB057B0, 16 bytes long.
Data: <¸÷¯­" > B8 F7 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000222ADB007D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000222ADB05CB0, 16 bytes long.
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{284} normal block at 0x00000222ADB065C0, 16 bytes long.
Data: <h÷¯­" > 68 F7 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000222ADB05EE0, 16 bytes long.
Data: <@÷¯­" > 40 F7 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000222ADB05BC0, 16 bytes long.
Data: < ÷¯­" > 18 F7 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000222ADB05990, 16 bytes long.
Data: <ðö¯­" > F0 F6 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000222ADB06110, 16 bytes long.
Data: <Èö¯­" > C8 F6 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000222ADB00710, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000222ADB05F80, 16 bytes long.
Data: < ö¯­" > A0 F6 AF AD 22 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000222ADAFF6A0, 320 bytes long.
Data: < _°­" °­" > 80 5F B0 AD 22 02 00 00 10 07 B0 AD 22 02 00 00
{276} normal block at 0x00000222ADB05C10, 16 bytes long.
Data: <ph°­" > 70 68 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000222ADB06200, 16 bytes long.
Data: <Hh°­" > 48 68 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000222ADB00650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000222ADB06020, 16 bytes long.
Data: < h°­" > 20 68 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000222ADAFFCF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000222ADB064D0, 16 bytes long.
Data: <hg°­" > 68 67 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000222ADB06070, 16 bytes long.
Data: <@g°­" > 40 67 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000222ADB05760, 16 bytes long.
Data: < g°­" > 18 67 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000222ADB05AD0, 16 bytes long.
Data: <ðf°­" > F0 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000222ADB05B20, 16 bytes long.
Data: <Èf°­" > C8 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000222ADB05670, 16 bytes long.
Data: < f°­" > A0 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000222ADB05DF0, 16 bytes long.
Data: < O°­" > A0 4F B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000222ADB04FA0, 40 bytes long.
Data: <ð]°­" vf¯" > F0 5D B0 AD 22 02 00 00 00 76 66 AF 22 02 00 00
{262} normal block at 0x00000222ADB05710, 16 bytes long.
Data: < f°­" > 80 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000222ADB06430, 16 bytes long.
Data: <Xf°­" > 58 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000222ADAFFE70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000222ADB058A0, 16 bytes long.
Data: <0f°­" > 30 66 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000222ADB06630, 992 bytes long.
Data: < X°­" pþ¯­" > A0 58 B0 AD 22 02 00 00 70 FE AF AD 22 02 00 00
{94} normal block at 0x00000222ADAFFB70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000222ADAFA970, 16 bytes long.
Data: <ðP°­" > F0 50 B0 AD 22 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000222ADB050F0, 40 bytes long.
Data: <p©¯­" pû¯­" > 70 A9 AF AD 22 02 00 00 70 FB AF AD 22 02 00 00
{71} normal block at 0x00000222ADAFA6F0, 16 bytes long.
Data: < ê4 ÷ > 80 EA 34 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000222ADAFB320, 16 bytes long.
Data: <@é4 ÷ > 40 E9 34 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000222ADAFB2D0, 16 bytes long.
Data: <øW1 ÷ > F8 57 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000222ADAFAB00, 16 bytes long.
Data: <ØW1 ÷ > D8 57 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000222ADAFB280, 16 bytes long.
Data: <P 1 ÷ > 50 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000222ADAFAC90, 16 bytes long.
Data: <0 1 ÷ > 30 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000222ADAFAA10, 16 bytes long.
Data: <à 1 ÷ > E0 02 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000222ADAFB5F0, 16 bytes long.
Data: < 1 ÷ > 10 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000222ADAFAF60, 16 bytes long.
Data: <p 1 ÷ > 70 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000222ADAFA830, 16 bytes long.
Data: < À/ ÷ > 18 C0 2F 1E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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