Task 38610059
| Name | p38_A29_A01_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND9709_0 |
| Workunit | 31563024 |
| Created | 15 Apr 2026, 5:54:34 UTC |
| Sent | 15 Apr 2026, 5:54:38 UTC |
| Report deadline | 20 Apr 2026, 5:54:38 UTC |
| Received | 15 Apr 2026, 8:14:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648120 |
| Run time | 2 hours 19 min 31 sec |
| CPU time | 2 hours 20 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,747.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.80 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:55:12 (1840): wrapper (7.9.26016): starting
07:55:12 (1840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
07:55:13 (1840): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:13 (1840): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
10:12:03 (1840): C:/Windows/system32/cmd.exe exited; CPU time 8431.562500
10:12:03 (1840): app exit status: 0x16
10:12:03 (1840): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 140170389 bytes.
Dumping objects ->
{3835616} normal block at 0x000001EC0D74D000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000001EC0D74D3F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835594} normal block at 0x000001EC0B940880, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835583} normal block at 0x000001EC0B940810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x000001EC0B9406C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835541} normal block at 0x000001EC0D799000, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835530} normal block at 0x000001EC0D7AE2E0, 102 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) : {3835527} normal block at 0x000001EC0B93D7A0, 8 bytes long.
Data: < Ý ì > 00 00 DD 0B EC 01 00 00
{3834719} normal block at 0x000001EC0D7AEC80, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001EC0B93D1B0, 8 bytes long.
Data: <°1 ì > B0 31 7F 0D EC 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EC0B930E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EC0B9321B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001EC0B945B70, 16 bytes long.
Data: < f” ì > 88 66 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EC0B945B20, 16 bytes long.
Data: <`f” ì > 60 66 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EC0B941410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001EC0B945EE0, 16 bytes long.
Data: <8f” ì > 38 66 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EC0B945C60, 16 bytes long.
Data: < f” ì > 10 66 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC0B945AD0, 16 bytes long.
Data: <èe” ì > E8 65 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EC0B9458F0, 16 bytes long.
Data: <Àe” ì > C0 65 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC0B940260, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001EC0B9458A0, 16 bytes long.
Data: < ó’ ì > 18 F3 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC0B9411D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001EC0B945E90, 16 bytes long.
Data: <ðò’ ì > F0 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC0B945800, 16 bytes long.
Data: <Èò’ ì > C8 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC0B9453F0, 16 bytes long.
Data: < ò’ ì > A0 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC0B945F80, 16 bytes long.
Data: <xò’ ì > 78 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC0B945490, 16 bytes long.
Data: <Pò’ ì > 50 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC0B945580, 16 bytes long.
Data: <(ò’ ì > 28 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EC0B941650, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001EC0B945E40, 16 bytes long.
Data: < ò’ ì > 00 F2 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC0B92F200, 320 bytes long.
Data: <@^” ì P ” ì > 40 5E 94 0B EC 01 00 00 50 16 94 0B EC 01 00 00
{276} normal block at 0x000001EC0B945C10, 16 bytes long.
Data: < e” ì > A0 65 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC0B9461B0, 16 bytes long.
Data: <xe” ì > 78 65 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC0B941770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001EC0B945710, 16 bytes long.
Data: <Pe” ì > 50 65 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC0B941050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001EC0B9459E0, 16 bytes long.
Data: < d” ì > 98 64 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EC0B9453A0, 16 bytes long.
Data: <pd” ì > 70 64 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC0B945850, 16 bytes long.
Data: <Hd” ì > 48 64 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC0B945A80, 16 bytes long.
Data: < d” ì > 20 64 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC0B945DF0, 16 bytes long.
Data: <øc” ì > F8 63 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC0B9460C0, 16 bytes long.
Data: <Ðc” ì > D0 63 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC0B945940, 16 bytes long.
Data: <ð ” ì > F0 01 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EC0B9401F0, 40 bytes long.
Data: <@Y” ì y ì > 40 59 94 0B EC 01 00 00 00 90 79 0D EC 01 00 00
{262} normal block at 0x000001EC0B945DA0, 16 bytes long.
Data: <°c” ì > B0 63 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC0B9462A0, 16 bytes long.
Data: < c” ì > 88 63 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC0B9417D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001EC0B945D50, 16 bytes long.
Data: <`c” ì > 60 63 94 0B EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC0B946360, 992 bytes long.
Data: <P]” ì Ð ” ì > 50 5D 94 0B EC 01 00 00 D0 17 94 0B EC 01 00 00
{94} normal block at 0x000001EC0B941830, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001EC0B93D070, 16 bytes long.
Data: < Ó’ ì > 20 D3 92 0B EC 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001EC0B92D320, 40 bytes long.
Data: <pГ ì 0 ” ì > 70 D0 93 0B EC 01 00 00 30 18 94 0B EC 01 00 00
{71} normal block at 0x000001EC0B93DDE0, 16 bytes long.
Data: < êúå÷ > 80 EA FA E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EC0B93DB60, 16 bytes long.
Data: <@éúå÷ > 40 E9 FA E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EC0B93DD40, 16 bytes long.
Data: <øW÷å÷ > F8 57 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EC0B93DD90, 16 bytes long.
Data: <ØW÷å÷ > D8 57 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EC0B93D2A0, 16 bytes long.
Data: <P ÷å÷ > 50 04 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EC0B93DFC0, 16 bytes long.
Data: <0 ÷å÷ > 30 04 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EC0B93D570, 16 bytes long.
Data: <à ÷å÷ > E0 02 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC0B93DB10, 16 bytes long.
Data: < ÷å÷ > 10 04 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC0B93DF70, 16 bytes long.
Data: <p ÷å÷ > 70 04 F7 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC0B93DA20, 16 bytes long.
Data: < Àõå÷ > 18 C0 F5 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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