Task 38640143

Name p38_3_A09_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND1487_0
Workunit 31587566
Created 1 May 2026, 8:27:12 UTC
Sent 1 May 2026, 8:27:14 UTC
Report deadline 6 May 2026, 8:27:14 UTC
Received 1 May 2026, 9:35:58 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 1 hours 6 min 58 sec
CPU time 1 hours 6 min 26 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.22 MB
Peak swap size 8.47 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:28:04 (5280): wrapper (7.9.26016): starting
10:28:04 (5280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
10:28:05 (5280): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:05 (5280): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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
11:34:18 (5280): C:/Windows/system32/cmd.exe exited; CPU time 3986.531250
11:34:18 (5280): app exit status: 0x16
11:34:18 (5280): 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: 60916349 bytes.
Dumping objects ->
{3835242} normal block at 0x0000010D953465E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000010D95346810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000010D95346960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000010D93415DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000010D93415D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000010D952BC190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x0000010D952CFA00, 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) : {3835153} normal block at 0x0000010D9340EBF0, 8 bytes long.
 Data: <  &#147;&#147;    > 00 00 93 93 0D 01 00 00 
{3834545} normal block at 0x0000010D952CF690, 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 0x0000010D9340EE70, 8 bytes long.
 Data: <`&#218;?&#147;    > 60 DA 3F 93 0D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000010D93401680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000010D93402FC0, 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 0x0000010D934167E0, 16 bytes long.
 Data: < yA&#147;            > 88 79 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010D93416B00, 16 bytes long.
 Data: <`yA&#147;            > 60 79 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000010D934120A0, 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 0x0000010D93416740, 16 bytes long.
 Data: <8yA&#147;            > 38 79 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000010D934166F0, 16 bytes long.
 Data: < yA&#147;            > 10 79 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010D934173C0, 16 bytes long.
 Data: <&#232;xA&#147;            > E8 78 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010D934175F0, 16 bytes long.
 Data: <&#192;xA&#147;            > C0 78 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000010D93415FE0, 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 0x0000010D934170F0, 16 bytes long.
 Data: <&#184;8@&#147;            > B8 38 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000010D93411C80, 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 0x0000010D934175A0, 16 bytes long.
 Data: < 8@&#147;            > 90 38 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010D93417370, 16 bytes long.
 Data: <h8@&#147;            > 68 38 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010D93417550, 16 bytes long.
 Data: <@8@&#147;            > 40 38 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010D93416E70, 16 bytes long.
 Data: < 8@&#147;            > 18 38 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010D93416E20, 16 bytes long.
 Data: <&#240;7@&#147;            > F0 37 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010D934169C0, 16 bytes long.
 Data: <&#200;7@&#147;            > C8 37 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000010D934123A0, 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 0x0000010D93416C40, 16 bytes long.
 Data: <&#160;7@&#147;            > A0 37 40 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010D934037A0, 320 bytes long.
 Data: <@lA&#147;    &#160;#A&#147;    > 40 6C 41 93 0D 01 00 00 A0 23 41 93 0D 01 00 00 
{276} normal block at 0x0000010D93417500, 16 bytes long.
 Data: <&#160;xA&#147;            > A0 78 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010D93416F10, 16 bytes long.
 Data: <xxA&#147;            > 78 78 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000010D934127C0, 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 0x0000010D93416DD0, 16 bytes long.
 Data: <PxA&#147;            > 50 78 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000010D93412760, 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 0x0000010D93416A60, 16 bytes long.
 Data: < wA&#147;            > 98 77 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010D93416970, 16 bytes long.
 Data: <pwA&#147;            > 70 77 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010D93416830, 16 bytes long.
 Data: <HwA&#147;            > 48 77 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010D93416BA0, 16 bytes long.
 Data: < wA&#147;            > 20 77 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010D93417280, 16 bytes long.
 Data: <&#248;vA&#147;            > F8 76 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010D93416D80, 16 bytes long.
 Data: <&#208;vA&#147;            > D0 76 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010D93417410, 16 bytes long.
 Data: < ^A&#147;            > 20 5E 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010D93415E20, 40 bytes long.
 Data: < tA&#147;     &#193;+&#149;    > 10 74 41 93 0D 01 00 00 90 C1 2B 95 0D 01 00 00 
{262} normal block at 0x0000010D934174B0, 16 bytes long.
 Data: <&#176;vA&#147;            > B0 76 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010D93417320, 16 bytes long.
 Data: < vA&#147;            > 88 76 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000010D93412040, 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 0x0000010D93416AB0, 16 bytes long.
 Data: <`vA&#147;            > 60 76 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000010D93417660, 992 bytes long.
 Data: <&#176;jA&#147;    @ A&#147;    > B0 6A 41 93 0D 01 00 00 40 20 41 93 0D 01 00 00 
{94} normal block at 0x0000010D93411EC0, 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 0x0000010D9340E830, 16 bytes long.
 Data: <&#160;aA&#147;            > A0 61 41 93 0D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000010D934161A0, 40 bytes long.
 Data: <0&#232;@&#147;    &#192; A&#147;    > 30 E8 40 93 0D 01 00 00 C0 1E 41 93 0D 01 00 00 
{71} normal block at 0x0000010D9340E740, 16 bytes long.
 Data: < &#234;4 &#247;           > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000010D9340E9C0, 16 bytes long.
 Data: <@&#233;4 &#247;           > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010D9340E380, 16 bytes long.
 Data: <&#248;W1 &#247;           > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010D9340EE20, 16 bytes long.
 Data: <&#216;W1 &#247;           > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010D9340EC40, 16 bytes long.
 Data: <P 1 &#247;           > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010D9340EAB0, 16 bytes long.
 Data: <0 1 &#247;           > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010D9340EDD0, 16 bytes long.
 Data: <&#224; 1 &#247;           > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000010D9340E6F0, 16 bytes long.
 Data: <  1 &#247;           > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000010D9340E6A0, 16 bytes long.
 Data: <p 1 &#247;           > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000010D9340E290, 16 bytes long.
 Data: < &#192;/ &#247;           > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra