Task 38627570
| Name | cdk8_A26_A32_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5802_1 |
| Workunit | 31577395 |
| Created | 24 Apr 2026, 12:22:09 UTC |
| Sent | 24 Apr 2026, 12:22:54 UTC |
| Report deadline | 29 Apr 2026, 12:22:54 UTC |
| Received | 24 Apr 2026, 12:52:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627984 |
| Run time | 27 min 6 sec |
| CPU time | 27 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,104.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 905.00 MB |
| Peak swap size | 14.50 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
15:24:21 (2936): wrapper (7.9.26016): starting
15:24:21 (2936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
15:24:25 (2936): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:24:25 (2936): 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\76\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\76\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\76\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\76\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\76\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\76\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\76\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\76\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\76\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\76\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\76\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
15:50:20 (2936): C:/Windows/system32/cmd.exe exited; CPU time 1626.140625
15:50:20 (2936): app exit status: 0x16
15:50:20 (2936): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 22864269 bytes.
Dumping objects ->
{3835297} normal block at 0x000001E254F86C10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000001E254F86510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000001E254F86A50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x000001E254F85E80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001E254F86660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x000001E256D14170, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001E256D73560, 180 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) : {3835208} normal block at 0x000001E254F638D0, 8 bytes long.
Data: < óTâ > 00 00 F3 54 E2 01 00 00
{3834567} normal block at 0x000001E256D73740, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001E254F63830, 8 bytes long.
Data: <P ÃVâ > 50 08 C3 56 E2 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001E254F63B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E254F4AF00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001E254F593F0, 16 bytes long.
Data: <¨âõTâ > A8 E2 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E254F589F0, 16 bytes long.
Data: <€âõTâ > 80 E2 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E254F5F5E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001E254F593A0, 16 bytes long.
Data: <XâõTâ > 58 E2 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E254F592B0, 16 bytes long.
Data: <0âõTâ > 30 E2 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E254F589A0, 16 bytes long.
Data: < âõTâ > 08 E2 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E254F58F90, 16 bytes long.
Data: <àáõTâ > E0 E1 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E254F60610, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001E254F58900, 16 bytes long.
Data: <xæôTâ > 78 E6 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E254F5F760, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001E254F59350, 16 bytes long.
Data: <PæôTâ > 50 E6 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E254F58810, 16 bytes long.
Data: <(æôTâ > 28 E6 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E254F58EF0, 16 bytes long.
Data: < æôTâ > 00 E6 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E254F59260, 16 bytes long.
Data: <ØåôTâ > D8 E5 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E254F63600, 16 bytes long.
Data: <°åôTâ > B0 E5 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E254F635B0, 16 bytes long.
Data: < åôTâ > 88 E5 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E254F5FF40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001E254F63470, 16 bytes long.
Data: <`åôTâ > 60 E5 F4 54 E2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E254F4E560, 320 bytes long.
Data: <p4öTâ @ÿõTâ > 70 34 F6 54 E2 01 00 00 40 FF F5 54 E2 01 00 00
{267} normal block at 0x000001E254F637E0, 16 bytes long.
Data: <ÀáõTâ > C0 E1 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E254F63B00, 16 bytes long.
Data: < áõTâ > 98 E1 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E254F5FEE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001E254F63AB0, 16 bytes long.
Data: <páõTâ > 70 E1 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E254F60180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001E254F63A10, 16 bytes long.
Data: <¸àõTâ > B8 E0 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E254F639C0, 16 bytes long.
Data: <àõTâ > 90 E0 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E254F63650, 16 bytes long.
Data: <hàõTâ > 68 E0 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E254F63790, 16 bytes long.
Data: <@àõTâ > 40 E0 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E254F636A0, 16 bytes long.
Data: < àõTâ > 18 E0 F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E254F63970, 16 bytes long.
Data: <ðßõTâ > F0 DF F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E254F63880, 16 bytes long.
Data: <° öTâ > B0 08 F6 54 E2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E254F608B0, 40 bytes long.
Data: <€8öTâ pAÑVâ > 80 38 F6 54 E2 01 00 00 70 41 D1 56 E2 01 00 00
{253} normal block at 0x000001E254F63420, 16 bytes long.
Data: <ÐßõTâ > D0 DF F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E254F63560, 16 bytes long.
Data: <¨ßõTâ > A8 DF F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001E254F5F940, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001E254F633D0, 16 bytes long.
Data: <€ßõTâ > 80 DF F5 54 E2 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001E254F5DF80, 992 bytes long.
Data: <Ð3öTâ @ùõTâ > D0 33 F6 54 E2 01 00 00 40 F9 F5 54 E2 01 00 00
{85} normal block at 0x000001E254F5FE20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001E254F588B0, 16 bytes long.
Data: <à öTâ > E0 0A F6 54 E2 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001E254F60AE0, 40 bytes long.
Data: <° õTâ þõTâ > B0 88 F5 54 E2 01 00 00 20 FE F5 54 E2 01 00 00
{62} normal block at 0x000001E254F586D0, 16 bytes long.
Data: <ېwۚ > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E254F59030, 16 bytes long.
Data: <@éw€ö > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E254F590D0, 16 bytes long.
Data: <øWt€ö > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E254F58D10, 16 bytes long.
Data: <ØWt€ö > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E254F594E0, 16 bytes long.
Data: <P t€ö > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E254F587C0, 16 bytes long.
Data: <0 t€ö > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E254F59210, 16 bytes long.
Data: <à t€ö > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E254F59530, 16 bytes long.
Data: < t€ö > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E254F58FE0, 16 bytes long.
Data: <p t€ö > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001E254F58EA0, 16 bytes long.
Data: < Àr€ö > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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