Task 38621869
| Name | p38_A05_A11_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND4266_0 |
| Workunit | 31572711 |
| Created | 20 Apr 2026, 11:53:49 UTC |
| Sent | 20 Apr 2026, 11:54:02 UTC |
| Report deadline | 25 Apr 2026, 11:54:02 UTC |
| Received | 20 Apr 2026, 16:03:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638645 |
| Run time | 1 hours 26 min 3 sec |
| CPU time | 1 hours 24 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,927.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.30 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
16:36:42 (4244): wrapper (7.9.26016): starting
16:36:42 (4244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
16:36:43 (4244): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:36:43 (4244): 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\22\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\22\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\22\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\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\22\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\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
18:01:16 (4244): C:/Windows/system32/cmd.exe exited; CPU time 5097.000000
18:01:16 (4244): app exit status: 0x16
18:01:16 (4244): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 66663917 bytes.
Dumping objects ->
{3835652} normal block at 0x000001708E715970, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835641} normal block at 0x000001708E716150, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835630} normal block at 0x000001708E716070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835619} normal block at 0x000001708E715A50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835608} normal block at 0x000001708E715AC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835577} normal block at 0x00000170902FB340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835566} normal block at 0x000001708E6E8130, 200 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) : {3835563} normal block at 0x000001708E6E6750, 8 bytes long.
Data: < p > 00 00 05 90 70 01 00 00
{3834735} normal block at 0x000001708E6E78B0, 200 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 0x000001708E6E6020, 8 bytes long.
Data: <pã|Žp > 70 E3 7C 8E 70 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001708E6F12C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001708E6D5B30, 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 0x000001708E6F2710, 16 bytes long.
Data: <¸3oŽp > B8 33 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001708E6F2C60, 16 bytes long.
Data: < 3oŽp > 90 33 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001708E6ED160, 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 0x000001708E6F24E0, 16 bytes long.
Data: <h3oŽp > 68 33 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001708E6F2440, 16 bytes long.
Data: <@3oŽp > 40 33 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001708E6F2350, 16 bytes long.
Data: < 3oŽp > 18 33 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001708E6F22B0, 16 bytes long.
Data: <ð2oŽp > F0 32 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001708E6EACF0, 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 0x000001708E6F2260, 16 bytes long.
Data: <ÈZmŽp > C8 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001708E6ED2E0, 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 0x000001708E6F2670, 16 bytes long.
Data: < ZmŽp > A0 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001708E6F2B70, 16 bytes long.
Data: <xZmŽp > 78 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001708E6F2990, 16 bytes long.
Data: <PZmŽp > 50 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001708E6F21C0, 16 bytes long.
Data: <(ZmŽp > 28 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001708E6F2BC0, 16 bytes long.
Data: < ZmŽp > 00 5A 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001708E6F2A80, 16 bytes long.
Data: <ØYmŽp > D8 59 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001708E6ECEC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001708E6F2760, 16 bytes long.
Data: <°YmŽp > B0 59 6D 8E 70 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001708E6D59B0, 320 bytes long.
Data: <`'oŽp ÀÎnŽp > 60 27 6F 8E 70 01 00 00 C0 CE 6E 8E 70 01 00 00
{268} normal block at 0x000001708E6F2210, 16 bytes long.
Data: <Ð2oŽp > D0 32 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001708E6F20D0, 16 bytes long.
Data: <¨2oŽp > A8 32 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001708E6ED0A0, 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 0x000001708E6F2120, 16 bytes long.
Data: < 2oŽp > 80 32 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001708E6ED100, 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 0x000001708E6F2B20, 16 bytes long.
Data: <È1oŽp > C8 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001708E6F3020, 16 bytes long.
Data: < 1oŽp > A0 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001708E6F2F80, 16 bytes long.
Data: <x1oŽp > 78 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001708E6F2170, 16 bytes long.
Data: <P1oŽp > 50 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001708E6F28F0, 16 bytes long.
Data: <(1oŽp > 28 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001708E6F2F30, 16 bytes long.
Data: < 1oŽp > 00 31 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001708E6F2E90, 16 bytes long.
Data: < ¨nŽp > 20 A8 6E 8E 70 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001708E6EA820, 40 bytes long.
Data: < .oŽp @³/ p > 90 2E 6F 8E 70 01 00 00 40 B3 2F 90 70 01 00 00
{254} normal block at 0x000001708E6F26C0, 16 bytes long.
Data: <à0oŽp > E0 30 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001708E6F2FD0, 16 bytes long.
Data: <¸0oŽp > B8 30 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001708E6ED220, 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 0x000001708E6F2EE0, 16 bytes long.
Data: < 0oŽp > 90 30 6F 8E 70 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001708E6F3090, 992 bytes long.
Data: <à.oŽp ÒnŽp > E0 2E 6F 8E 70 01 00 00 20 D2 6E 8E 70 01 00 00
{86} normal block at 0x000001708E6ED280, 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 0x000001708E6E65C0, 16 bytes long.
Data: < ¬nŽp > 10 AC 6E 8E 70 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001708E6EAC10, 40 bytes long.
Data: <ÀenŽp ÒnŽp > C0 65 6E 8E 70 01 00 00 80 D2 6E 8E 70 01 00 00
{63} normal block at 0x000001708E6E5CB0, 16 bytes long.
Data: < ê,§ö > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001708E6E5A80, 16 bytes long.
Data: <@é,§ö > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001708E6E6610, 16 bytes long.
Data: <øW)§ö > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001708E6E5A30, 16 bytes long.
Data: <ØW)§ö > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001708E6E6110, 16 bytes long.
Data: <P )§ö > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001708E6E6700, 16 bytes long.
Data: <0 )§ö > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001708E6E5990, 16 bytes long.
Data: <à )§ö > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001708E6E62F0, 16 bytes long.
Data: < )§ö > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001708E6E6570, 16 bytes long.
Data: <p )§ö > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001708E6E66B0, 16 bytes long.
Data: < À'§ö > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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