Task 38644876

Name shp2_A20_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2043_4
Workunit 31589717
Created 10 May 2026, 8:38:37 UTC
Sent 10 May 2026, 8:38:39 UTC
Report deadline 15 May 2026, 8:38:39 UTC
Received 12 May 2026, 2:42:56 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 647027
Run time 4 hours 11 min 23 sec
CPU time 4 hours 11 min 23 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.61 MB
Peak swap size 13.00 GB
Peak disk usage 3.35 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:35:12 (7128): wrapper (7.9.26016): starting
00:35:12 (7128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
00:35:14 (7128): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:35:14 (7128): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
    (u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
    val = _openmm.ATMForce_getPerturbationEnergy(self, context)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
04:42:39 (7128): C:/Windows/system32/cmd.exe exited; CPU time 15083.531250
04:42:39 (7128): app exit status: 0x16
04:42:39 (7128): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 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: 167427381 bytes.
Dumping objects ->
{3835249} normal block at 0x00000177673D1090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000177673D0E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x00000177673D07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x00000177673D13A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x00000177673D0990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x00000177674C1D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000017767520D30, 120 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) : {3835160} normal block at 0x00000177657D6CD0, 8 bytes long.
 Data: <  yew   > 00 00 79 65 77 01 00 00 
{3834551} normal block at 0x0000017767520DF0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000177657D6870, 8 bytes long.
 Data: <  Rgw   > 10 17 52 67 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000177657E1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000177657DC400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000177657E1FE0, 16 bytes long.
 Data: <(6~ew           > 28 36 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000177657E2170, 16 bytes long.
 Data: < 6~ew           > 00 36 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000177657DCFE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000177657E2BC0, 16 bytes long.
 Data: <&#216;5~ew           > D8 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000177657E2B70, 16 bytes long.
 Data: <&#176;5~ew           > B0 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000177657E2580, 16 bytes long.
 Data: < 5~ew           > 88 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000177657E2B20, 16 bytes long.
 Data: <`5~ew           > 60 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000177657DB4D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000177657E2490, 16 bytes long.
 Data: <&#216;[|ew           > D8 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000177657DD340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000177657E2C60, 16 bytes long.
 Data: <&#176;[|ew           > B0 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000177657E2120, 16 bytes long.
 Data: < [|ew           > 88 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000177657E2300, 16 bytes long.
 Data: <`[|ew           > 60 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000177657E2530, 16 bytes long.
 Data: <8[|ew           > 38 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000177657E29E0, 16 bytes long.
 Data: < [|ew           > 10 5B 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000177657E2940, 16 bytes long.
 Data: <&#232;Z|ew           > E8 5A 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000177657DCE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000177657E2AD0, 16 bytes long.
 Data: <&#192;Z|ew           > C0 5A 7C 65 77 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000177657C5AC0, 320 bytes long.
 Data: <&#208;*~ew   `&#206;}ew   > D0 2A 7E 65 77 01 00 00 60 CE 7D 65 77 01 00 00 
{270} normal block at 0x00000177657E2A30, 16 bytes long.
 Data: <@5~ew           > 40 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000177657E20D0, 16 bytes long.
 Data: < 5~ew           > 18 35 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000177657DD1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000177657E23A0, 16 bytes long.
 Data: <&#240;4~ew           > F0 34 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000177657DC6E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000177657E2A80, 16 bytes long.
 Data: <84~ew           > 38 34 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000177657E22B0, 16 bytes long.
 Data: < 4~ew           > 10 34 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000177657E2E90, 16 bytes long.
 Data: <&#232;3~ew           > E8 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000177657E2080, 16 bytes long.
 Data: <&#192;3~ew           > C0 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000177657E28A0, 16 bytes long.
 Data: < 3~ew           > 98 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000177657E2760, 16 bytes long.
 Data: <p3~ew           > 70 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000177657E2D50, 16 bytes long.
 Data: <&#224;&#183;}ew           > E0 B7 7D 65 77 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000177657DB7E0, 40 bytes long.
 Data: <P-~ew   p Lgw   > 50 2D 7E 65 77 01 00 00 70 1D 4C 67 77 01 00 00 
{256} normal block at 0x00000177657E2C10, 16 bytes long.
 Data: <P3~ew           > 50 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000177657E2850, 16 bytes long.
 Data: <(3~ew           > 28 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000177657DCD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000177657E2E40, 16 bytes long.
 Data: < 3~ew           > 00 33 7E 65 77 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000177657E3300, 992 bytes long.
 Data: <@.~ew   @&#205;}ew   > 40 2E 7E 65 77 01 00 00 40 CD 7D 65 77 01 00 00 
{88} normal block at 0x00000177657DCBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000177657D6C80, 16 bytes long.
 Data: <@&#181;}ew           > 40 B5 7D 65 77 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000177657DB540, 40 bytes long.
 Data: < l}ew   &#192;&#203;}ew   > 80 6C 7D 65 77 01 00 00 C0 CB 7D 65 77 01 00 00 
{65} normal block at 0x00000177657D6BE0, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000177657D6B40, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000177657D6E60, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000177657D6AF0, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000177657D7130, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000177657D65F0, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000177657D63C0, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000177657D6FF0, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000177657D6FA0, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000177657D68C0, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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