Task 38643300
| Name | shp2_A18_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5004_1 |
| Workunit | 31589681 |
| Created | 7 May 2026, 12:05:40 UTC |
| Sent | 7 May 2026, 12:05:44 UTC |
| Report deadline | 12 May 2026, 12:05:44 UTC |
| Received | 7 May 2026, 23:15:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 549691 |
| Run time | 13 min 42 sec |
| CPU time | 12 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,144.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.46 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
19:00:53 (29852): wrapper (7.9.26016): starting
19:00:53 (29852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
19:01:17 (29852): Library/usr/bin/tar.exe exited; CPU time 0.078125
19:01:17 (29852): 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
19:14:23 (29852): C:/Windows/system32/cmd.exe exited; CPU time 777.468750
19:14:23 (29852): app exit status: 0x16
19:14:23 (29852): 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: 14995227 bytes.
Dumping objects ->
{3835407} normal block at 0x000001EFF7A711E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835396} normal block at 0x000001EFF7A71410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835385} normal block at 0x000001EFF7A71170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835374} normal block at 0x000001EFF7A70B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835363} normal block at 0x000001EFF7A70E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835332} normal block at 0x000001EFF7B1BEF0, 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) : {3835319} normal block at 0x000001EFF5ED7680, 8 bytes long.
Data: < Š÷ï > 00 00 8A F7 EF 01 00 00
{3833957} normal block at 0x000001EFF5ED7AE0, 8 bytes long.
Data: <à §÷ï > E0 1F A7 F7 EF 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EFF5EE1040, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EFF5EC6100, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001EFF5EE2CB0, 16 bytes long.
Data: <ÈCîõï > C8 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EFF5EE2B70, 16 bytes long.
Data: < Cîõï > A0 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EFF5EDE7E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001EFF5EE2990, 16 bytes long.
Data: <xCîõï > 78 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EFF5EE2AD0, 16 bytes long.
Data: <PCîõï > 50 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EFF5EE2170, 16 bytes long.
Data: <(Cîõï > 28 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EFF5EE2DA0, 16 bytes long.
Data: < Cîõï > 00 43 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EFF5EDD7D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001EFF5EE2A80, 16 bytes long.
Data: < `ìõï > 98 60 EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EFF5EDE0C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001EFF5EE2E90, 16 bytes long.
Data: <p`ìõï > 70 60 EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EFF5EE2760, 16 bytes long.
Data: <H`ìõï > 48 60 EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EFF5EE2490, 16 bytes long.
Data: < `ìõï > 20 60 EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EFF5EE2260, 16 bytes long.
Data: <ø_ìõï > F8 5F EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EFF5EE2530, 16 bytes long.
Data: <Ð_ìõï > D0 5F EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EFF5EE2670, 16 bytes long.
Data: <¨_ìõï > A8 5F EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EFF5EDEA80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001EFF5EE2440, 16 bytes long.
Data: < _ìõï > 80 5F EC F5 EF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EFF5EC5F80, 320 bytes long.
Data: <@$îõï êíõï > 40 24 EE F5 EF 01 00 00 80 EA ED F5 EF 01 00 00
{274} normal block at 0x000001EFF5EE2120, 16 bytes long.
Data: <àBîõï > E0 42 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EFF5EE24E0, 16 bytes long.
Data: <¸Bîõï > B8 42 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EFF5EDE840, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001EFF5EE2710, 16 bytes long.
Data: < Bîõï > 90 42 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EFF5EDEA20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001EFF5EE28A0, 16 bytes long.
Data: <ØAîõï > D8 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EFF5EE2C60, 16 bytes long.
Data: <°Aîõï > B0 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EFF5EE2580, 16 bytes long.
Data: < Aîõï > 88 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EFF5EE23F0, 16 bytes long.
Data: <`Aîõï > 60 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EFF5EE2E40, 16 bytes long.
Data: <8Aîõï > 38 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EFF5EE23A0, 16 bytes long.
Data: < Aîõï > 10 41 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EFF5EE2B20, 16 bytes long.
Data: < Üíõï > A0 DC ED F5 EF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EFF5EDDCA0, 40 bytes long.
Data: < +îõï ð¾±÷ï > 20 2B EE F5 EF 01 00 00 F0 BE B1 F7 EF 01 00 00
{260} normal block at 0x000001EFF5EE2A30, 16 bytes long.
Data: <ð@îõï > F0 40 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EFF5EE2FD0, 16 bytes long.
Data: <È@îõï > C8 40 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EFF5EDEAE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001EFF5EE22B0, 16 bytes long.
Data: < @îõï > A0 40 EE F5 EF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EFF5EE40A0, 992 bytes long.
Data: <°"îõï àêíõï > B0 22 EE F5 EF 01 00 00 E0 EA ED F5 EF 01 00 00
{92} normal block at 0x000001EFF5EDED20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001EFF5ED6E10, 16 bytes long.
Data: <PÛíõï > 50 DB ED F5 EF 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001EFF5EDDB50, 40 bytes long.
Data: < níõï ííõï > 10 6E ED F5 EF 01 00 00 20 ED ED F5 EF 01 00 00
{69} normal block at 0x000001EFF5ED70E0, 16 bytes long.
Data: < êŽPö > 80 EA 8E 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EFF5ED7770, 16 bytes long.
Data: <@éŽPö > 40 E9 8E 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EFF5ED7450, 16 bytes long.
Data: <øW‹Pö > F8 57 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EFF5ED6DC0, 16 bytes long.
Data: <ØW‹Pö > D8 57 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EFF5ED7720, 16 bytes long.
Data: <P ‹Pö > 50 04 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EFF5ED6E60, 16 bytes long.
Data: <0 ‹Pö > 30 04 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EFF5ED6D70, 16 bytes long.
Data: <à ‹Pö > E0 02 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EFF5ED7400, 16 bytes long.
Data: < ‹Pö > 10 04 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EFF5ED7180, 16 bytes long.
Data: <p ‹Pö > 70 04 8B 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EFF5ED7360, 16 bytes long.
Data: < À‰Pö > 18 C0 89 50 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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