Task 38624896
| Name | cdk8_A07_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9780_1 |
| Workunit | 31575193 |
| Created | 23 Apr 2026, 8:44:13 UTC |
| Sent | 23 Apr 2026, 8:44:18 UTC |
| Report deadline | 28 Apr 2026, 8:44:18 UTC |
| Received | 23 Apr 2026, 8:48:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648432 |
| Run time | 1 min 37 sec |
| CPU time | 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,936.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 840.23 MB |
| Peak swap size | 7.15 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:45:22 (7172): wrapper (7.9.26016): starting
03:45:22 (7172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
03:45:23 (7172): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:45:24 (7172): 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
03:46:15 (7172): C:/Windows/system32/cmd.exe exited; CPU time 31.796875
03:46:15 (7172): app exit status: 0x16
03:46:15 (7172): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1049845 bytes.
Dumping objects ->
{3835570} normal block at 0x0000019133AA1410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x0000019133AA0A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x0000019133AA0FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x0000019133AA1020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x0000019133AA15D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x0000019133B99010, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x0000019131F2D8C0, 8 bytes long.
Data: < ë1‘ > 00 00 EB 31 91 01 00 00
{3833973} normal block at 0x0000019131F2E040, 8 bytes long.
Data: <`i¿3‘ > 60 69 BF 33 91 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000019131F23500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000019131F245D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000019131F38C10, 16 bytes long.
Data: <8›ó1‘ > 38 9B F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000019131F38EE0, 16 bytes long.
Data: < ›ó1‘ > 10 9B F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000019131F32E60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000019131F392F0, 16 bytes long.
Data: <èšó1‘ > E8 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019131F38CB0, 16 bytes long.
Data: <Àšó1‘ > C0 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019131F39250, 16 bytes long.
Data: < šó1‘ > 98 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019131F38B20, 16 bytes long.
Data: <pšó1‘ > 70 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019131F351A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000019131F38A30, 16 bytes long.
Data: <(Rò1‘ > 28 52 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019131F32B60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000019131F39160, 16 bytes long.
Data: < Rò1‘ > 00 52 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019131F388F0, 16 bytes long.
Data: <ØQò1‘ > D8 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019131F39700, 16 bytes long.
Data: <°Qò1‘ > B0 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019131F38BC0, 16 bytes long.
Data: < Qò1‘ > 88 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019131F39070, 16 bytes long.
Data: <`Qò1‘ > 60 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019131F39200, 16 bytes long.
Data: <8Qò1‘ > 38 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019131F33040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000019131F38E90, 16 bytes long.
Data: < Qò1‘ > 10 51 F2 31 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019131F25110, 320 bytes long.
Data: < Žó1‘ @0ó1‘ > 90 8E F3 31 91 01 00 00 40 30 F3 31 91 01 00 00
{282} normal block at 0x0000019131F39660, 16 bytes long.
Data: <Pšó1‘ > 50 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019131F38B70, 16 bytes long.
Data: <(šó1‘ > 28 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019131F33340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000019131F391B0, 16 bytes long.
Data: < šó1‘ > 00 9A F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019131F33520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000019131F38E40, 16 bytes long.
Data: <H ó1‘ > 48 99 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019131F38850, 16 bytes long.
Data: < ó1‘ > 20 99 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019131F38940, 16 bytes long.
Data: <ø ó1‘ > F8 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019131F38DA0, 16 bytes long.
Data: <Ð ó1‘ > D0 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019131F38C60, 16 bytes long.
Data: <¨ ó1‘ > A8 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019131F395C0, 16 bytes long.
Data: < ó1‘ > 80 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019131F39020, 16 bytes long.
Data: < Ró1‘ > 80 52 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019131F35280, 40 bytes long.
Data: < ó1‘ ¹3‘ > 20 90 F3 31 91 01 00 00 10 90 B9 33 91 01 00 00
{268} normal block at 0x0000019131F39610, 16 bytes long.
Data: <` ó1‘ > 60 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019131F38F80, 16 bytes long.
Data: <8 ó1‘ > 38 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019131F33760, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000019131F38DF0, 16 bytes long.
Data: < ó1‘ > 10 98 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019131F39810, 992 bytes long.
Data: <ð ó1‘ `7ó1‘ > F0 8D F3 31 91 01 00 00 60 37 F3 31 91 01 00 00
{100} normal block at 0x0000019131F33700, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000019131F2DB40, 16 bytes long.
Data: <`Só1‘ > 60 53 F3 31 91 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000019131F35360, 40 bytes long.
Data: <@Ûò1‘ 7ó1‘ > 40 DB F2 31 91 01 00 00 00 37 F3 31 91 01 00 00
{77} normal block at 0x0000019131F2D5F0, 16 bytes long.
Data: < ꬴö > 80 EA AC B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000019131F2D550, 16 bytes long.
Data: <@鬴ö > 40 E9 AC B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000019131F2DFA0, 16 bytes long.
Data: <øW©´ö > F8 57 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000019131F2D870, 16 bytes long.
Data: <ØW©´ö > D8 57 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000019131F2DC30, 16 bytes long.
Data: <P ©´ö > 50 04 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019131F2D9B0, 16 bytes long.
Data: <0 ©´ö > 30 04 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019131F2D230, 16 bytes long.
Data: <à ©´ö > E0 02 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019131F2D500, 16 bytes long.
Data: < ©´ö > 10 04 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019131F2DF50, 16 bytes long.
Data: <p ©´ö > 70 04 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019131F2DDC0, 16 bytes long.
Data: < À§´ö > 18 C0 A7 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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