Task 38639201
| Name | tnks2_A02_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7556_4 |
| Workunit | 31585185 |
| Created | 30 Apr 2026, 15:57:36 UTC |
| Sent | 30 Apr 2026, 15:58:02 UTC |
| Report deadline | 5 May 2026, 15:58:02 UTC |
| Received | 1 May 2026, 9:59:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 563109 |
| Run time | 10 min 53 sec |
| CPU time | 8 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,157.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 445.54 MB |
| Peak swap size | 1.94 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:49:54 (2072): wrapper (7.9.26016): starting
03:49:54 (2072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
03:49:58 (2072): Library/usr/bin/tar.exe exited; CPU time 108.187500
03:49:58 (2072): 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
03:58:14 (2072): C:/Windows/system32/cmd.exe exited; CPU time 416.406250
03:58:14 (2072): app exit status: 0x16
03:58:14 (2072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 4884125 bytes.
Dumping objects ->
{3835252} normal block at 0x000001B4872B5E30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001B4872B5EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001B4872B59D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835219} normal block at 0x000001B4872B6530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x000001B4872B5D50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835177} normal block at 0x000001B48721B840, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835166} normal block at 0x000001B485802590, 235 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) : {3835162} normal block at 0x000001B4857F6820, 8 bytes long.
Data: < |…´ > 00 00 7C 85 B4 01 00 00
{3834555} normal block at 0x000001B4858026C0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001B4857F6640, 8 bytes long.
Data: <0q+‡´ > 30 71 2B 87 B4 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B4857FFDE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B4857E5A10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001B485801280, 16 bytes long.
Data: <(4 …´ > 28 34 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B4858018C0, 16 bytes long.
Data: < 4 …´ > 00 34 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B4857FCAF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001B4858017D0, 16 bytes long.
Data: <Ø3 …´ > D8 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B485800DD0, 16 bytes long.
Data: <°3 …´ > B0 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B485800D80, 16 bytes long.
Data: < 3 …´ > 88 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B4858014B0, 16 bytes long.
Data: <`3 …´ > 60 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B4857FB390, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001B485800D30, 16 bytes long.
Data: <è­~…´ > E8 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B4857FC370, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001B485801550, 16 bytes long.
Data: <À­~…´ > C0 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B485801870, 16 bytes long.
Data: < ­~…´ > 98 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B485801C80, 16 bytes long.
Data: <p­~…´ > 70 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B485801C30, 16 bytes long.
Data: <H­~…´ > 48 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B485800F10, 16 bytes long.
Data: < ­~…´ > 20 AD 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B485801780, 16 bytes long.
Data: <ø¬~…´ > F8 AC 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B4857FD150, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001B485801BE0, 16 bytes long.
Data: <Ь~…´ > D0 AC 7E 85 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B4857EACD0, 320 bytes long.
Data: <à …´ PÑ …´ > E0 1B 80 85 B4 01 00 00 50 D1 7F 85 B4 01 00 00
{268} normal block at 0x000001B485800E20, 16 bytes long.
Data: <@3 …´ > 40 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B485801690, 16 bytes long.
Data: < 3 …´ > 18 33 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B4857FC430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001B4858010F0, 16 bytes long.
Data: <ð2 …´ > F0 32 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B4857FCC70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001B485801B90, 16 bytes long.
Data: <82 …´ > 38 32 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B485801460, 16 bytes long.
Data: < 2 …´ > 10 32 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B485801730, 16 bytes long.
Data: <è1 …´ > E8 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B485800EC0, 16 bytes long.
Data: <À1 …´ > C0 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B485801A00, 16 bytes long.
Data: < 1 …´ > 98 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B4858019B0, 16 bytes long.
Data: <p1 …´ > 70 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B4858015A0, 16 bytes long.
Data: <Pµ …´ > 50 B5 7F 85 B4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B4857FB550, 40 bytes long.
Data: <  …´ @¸!‡´ > A0 15 80 85 B4 01 00 00 40 B8 21 87 B4 01 00 00
{254} normal block at 0x000001B4858013C0, 16 bytes long.
Data: <P1 …´ > 50 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B4858015F0, 16 bytes long.
Data: <(1 …´ > 28 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B4857FC790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001B485801B40, 16 bytes long.
Data: < 1 …´ > 00 31 80 85 B4 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001B485803100, 992 bytes long.
Data: <@ …´ Ç …´ > 40 1B 80 85 B4 01 00 00 90 C7 7F 85 B4 01 00 00
{86} normal block at 0x000001B4857FCE50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001B4857F6690, 16 bytes long.
Data: <˵ ɫ > C0 B5 7F 85 B4 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001B4857FB5C0, 40 bytes long.
Data: < f …´ PÎ …´ > 90 66 7F 85 B4 01 00 00 50 CE 7F 85 B4 01 00 00
{63} normal block at 0x000001B4857F6550, 16 bytes long.
Data: < êÿ‡÷ > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B4857F65F0, 16 bytes long.
Data: <@éÿ‡÷ > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B4857F6730, 16 bytes long.
Data: <øWü‡÷ > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B4857F6FA0, 16 bytes long.
Data: <ØWü‡÷ > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B4857F6500, 16 bytes long.
Data: <P ü‡÷ > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B4857F70E0, 16 bytes long.
Data: <0 ü‡÷ > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B4857F64B0, 16 bytes long.
Data: <à ü‡÷ > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B4857F6E60, 16 bytes long.
Data: < ü‡÷ > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B4857F6D20, 16 bytes long.
Data: <p ü‡÷ > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001B4857F6BE0, 16 bytes long.
Data: < Àú‡÷ > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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