Task 38643181
| Name | shp2_A01_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5516_1 |
| Workunit | 31589596 |
| Created | 7 May 2026, 11:00:31 UTC |
| Sent | 7 May 2026, 11:00:36 UTC |
| Report deadline | 12 May 2026, 11:00:36 UTC |
| Received | 8 May 2026, 5:50:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645767 |
| Run time | 18 hours 46 min 38 sec |
| CPU time | 17 hours 13 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,259.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.04 GB |
| Peak swap size | 5.48 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:06:50 (1984): wrapper (7.9.26016): starting
13:06:50 (1984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
13:06:57 (1984): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:06:57 (1984): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
07:49:02 (1984): C:/Windows/system32/cmd.exe exited; CPU time 62027.203125
07:49:02 (1984): app exit status: 0x16
07:49:02 (1984): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 889535853 bytes.
Dumping objects ->
{3835459} normal block at 0x000001AE3035D730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835448} normal block at 0x000001AE3035DAB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000001AE3035D2D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835426} normal block at 0x000001AE3035DF80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835415} normal block at 0x000001AE2E6B4660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835384} normal block at 0x000001AE303A7800, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835373} normal block at 0x000001AE2E71A6A0, 141 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) : {3835370} normal block at 0x000001AE2E6B0030, 8 bytes long.
Data: < ¶.® > 00 00 B6 2E AE 01 00 00
{3834655} normal block at 0x000001AE2E71A0F0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001AE2E6B0300, 8 bytes long.
Data: < FC0® > 20 46 43 30 AE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AE2E6A6060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AE2E6A72C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001AE2E6B5F50, 16 bytes long.
Data: <¨fk.® > A8 66 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE2E6B5960, 16 bytes long.
Data: < fk.® > 80 66 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AE2E6B0BE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001AE2E6B55F0, 16 bytes long.
Data: <Xfk.® > 58 66 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE2E6B5730, 16 bytes long.
Data: <0fk.® > 30 66 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AE2E6B6220, 16 bytes long.
Data: < fk.® > 08 66 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE2E6B5AF0, 16 bytes long.
Data: <àek.® > E0 65 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE2E6B47B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001AE2E6B5F00, 16 bytes long.
Data: <Ø÷i.® > D8 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE2E6B0B80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001AE2E6B5AA0, 16 bytes long.
Data: <°÷i.® > B0 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AE2E6B5EB0, 16 bytes long.
Data: < ÷i.® > 88 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE2E6B6130, 16 bytes long.
Data: <`÷i.® > 60 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE2E6B55A0, 16 bytes long.
Data: <8÷i.® > 38 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE2E6B56E0, 16 bytes long.
Data: < ÷i.® > 10 F7 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE2E6B6090, 16 bytes long.
Data: <èöi.® > E8 F6 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE2E6B0940, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001AE2E6B5DC0, 16 bytes long.
Data: <Àöi.® > C0 F6 69 2E AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE2E69F6C0, 320 bytes long.
Data: <À]k.® @ k.® > C0 5D 6B 2E AE 01 00 00 40 09 6B 2E AE 01 00 00
{275} normal block at 0x000001AE2E6B5640, 16 bytes long.
Data: <Àek.® > C0 65 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE2E6B5D70, 16 bytes long.
Data: < ek.® > 98 65 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE2E6B0B20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001AE2E6B5460, 16 bytes long.
Data: <pek.® > 70 65 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE2E6B0A00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001AE2E6B5A50, 16 bytes long.
Data: <¸dk.® > B8 64 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AE2E6B5550, 16 bytes long.
Data: < dk.® > 90 64 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE2E6B5690, 16 bytes long.
Data: <hdk.® > 68 64 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE2E6B57D0, 16 bytes long.
Data: <@dk.® > 40 64 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE2E6B53C0, 16 bytes long.
Data: < dk.® > 18 64 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE2E6B6310, 16 bytes long.
Data: <ðck.® > F0 63 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE2E6B5B40, 16 bytes long.
Data: <PJk.® > 50 4A 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AE2E6B4A50, 40 bytes long.
Data: <@[k.® x:0® > 40 5B 6B 2E AE 01 00 00 00 78 3A 30 AE 01 00 00
{261} normal block at 0x000001AE2E6B5E60, 16 bytes long.
Data: <Ðck.® > D0 63 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE2E6B62C0, 16 bytes long.
Data: <¨ck.® > A8 63 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AE2E6B0AC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001AE2E6B60E0, 16 bytes long.
Data: < ck.® > 80 63 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE2E6B6380, 992 bytes long.
Data: <à`k.® À k.® > E0 60 6B 2E AE 01 00 00 C0 0A 6B 2E AE 01 00 00
{93} normal block at 0x000001AE2E6B0700, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001AE2E6B04E0, 16 bytes long.
Data: < Hk.® > 20 48 6B 2E AE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AE2E6B4820, 40 bytes long.
Data: <à k.® k.® > E0 04 6B 2E AE 01 00 00 00 07 6B 2E AE 01 00 00
{70} normal block at 0x000001AE2E6B03F0, 16 bytes long.
Data: < ꤞö > 80 EA A4 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AE2E6B0350, 16 bytes long.
Data: <@餞ö > 40 E9 A4 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AE2E6AFE50, 16 bytes long.
Data: <øW¡žö > F8 57 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AE2E6B00D0, 16 bytes long.
Data: <ØW¡žö > D8 57 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AE2E6B02B0, 16 bytes long.
Data: <P ¡žö > 50 04 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AE2E6AF680, 16 bytes long.
Data: <0 ¡žö > 30 04 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AE2E6AFEA0, 16 bytes long.
Data: <à ¡žö > E0 02 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AE2E6AF810, 16 bytes long.
Data: < ¡žö > 10 04 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AE2E6B0260, 16 bytes long.
Data: <p ¡žö > 70 04 A1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AE2E6AFB30, 16 bytes long.
Data: < ÀŸžö > 18 C0 9F 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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