Task 38638008

Name shp2_A20_A14_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND8651_0
Workunit 31585894
Created 29 Apr 2026, 23:33:49 UTC
Sent 29 Apr 2026, 23:33:54 UTC
Report deadline 4 May 2026, 23:33:54 UTC
Received 1 May 2026, 7:16:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 575758
Run time 6 hours 6 min 26 sec
CPU time 5 hours 3 min 58 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,070.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.92 MB
Peak swap size 5.45 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:25:13 (40124): wrapper (7.9.26016): starting
02:25:13 (40124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
02:25:23 (40124): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:25:23 (40124): 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 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
09:13:44 (40124): C:/Windows/system32/cmd.exe exited; CPU time 18238.890625
09:13:44 (40124): app exit status: 0x16
09:13:44 (40124): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 432830485 bytes.
Dumping objects ->
{3835453} normal block at 0x0000026B865C92D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x0000026B865C9570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x0000026B865C96C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x0000026B865C9B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000026B865C9500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000026B881F43A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835365} normal block at 0x0000026B8659DB20, 8 bytes long.
 Data: <   &#134;k   > 00 00 99 86 6B 02 00 00 
{3833975} normal block at 0x0000026B8659DDA0, 8 bytes long.
 Data: <0&#221;X&#134;k   > 30 DD 58 86 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000026B86590EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000026B86591E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000026B865A5DF0, 16 bytes long.
 Data: < mZ&#134;k           > 18 6D 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026B865A6570, 16 bytes long.
 Data: <&#240;lZ&#134;k           > F0 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026B865A0390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000026B865A5F80, 16 bytes long.
 Data: <&#200;lZ&#134;k           > C8 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026B865A5DA0, 16 bytes long.
 Data: <&#160;lZ&#134;k           > A0 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026B865A68E0, 16 bytes long.
 Data: <xlZ&#134;k           > 78 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026B865A5C60, 16 bytes long.
 Data: <PlZ&#134;k           > 50 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026B865A1180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000026B865A5CB0, 16 bytes long.
 Data: <X Y&#134;k           > 58 03 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026B8659FBB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000026B865A5B20, 16 bytes long.
 Data: <0 Y&#134;k           > 30 03 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B865A63E0, 16 bytes long.
 Data: <  Y&#134;k           > 08 03 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026B865A6980, 16 bytes long.
 Data: <&#224; Y&#134;k           > E0 02 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026B865A6200, 16 bytes long.
 Data: <&#184; Y&#134;k           > B8 02 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B865A5D50, 16 bytes long.
 Data: <  Y&#134;k           > 90 02 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B865A6700, 16 bytes long.
 Data: <h Y&#134;k           > 68 02 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B8659FEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000026B865A64D0, 16 bytes long.
 Data: <@ Y&#134;k           > 40 02 59 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026B86590240, 320 bytes long.
 Data: <&#208;dZ&#134;k   &#176;&#254;Y&#134;k   > D0 64 5A 86 6B 02 00 00 B0 FE 59 86 6B 02 00 00 
{283} normal block at 0x0000026B865A67F0, 16 bytes long.
 Data: <0lZ&#134;k           > 30 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026B865A67A0, 16 bytes long.
 Data: < lZ&#134;k           > 08 6C 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B8659FE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000026B865A6660, 16 bytes long.
 Data: <&#224;kZ&#134;k           > E0 6B 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B865A00F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000026B865A6520, 16 bytes long.
 Data: <(kZ&#134;k           > 28 6B 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B865A65C0, 16 bytes long.
 Data: < kZ&#134;k           > 00 6B 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B865A66B0, 16 bytes long.
 Data: <&#216;jZ&#134;k           > D8 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026B865A6020, 16 bytes long.
 Data: <&#176;jZ&#134;k           > B0 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B865A5F30, 16 bytes long.
 Data: < jZ&#134;k           > 88 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B865A5C10, 16 bytes long.
 Data: <`jZ&#134;k           > 60 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B865A5EE0, 16 bytes long.
 Data: <&#176; Z&#134;k           > B0 13 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B865A13B0, 40 bytes long.
 Data: <&#224;^Z&#134;k   &#160;C  k   > E0 5E 5A 86 6B 02 00 00 A0 43 1F 88 6B 02 00 00 
{269} normal block at 0x0000026B865A6750, 16 bytes long.
 Data: <@jZ&#134;k           > 40 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B865A6390, 16 bytes long.
 Data: < jZ&#134;k           > 18 6A 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B8659FA90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000026B865A5A30, 16 bytes long.
 Data: <&#240;iZ&#134;k           > F0 69 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B865A69F0, 992 bytes long.
 Data: <0ZZ&#134;k    &#250;Y&#134;k   > 30 5A 5A 86 6B 02 00 00 90 FA 59 86 6B 02 00 00 
{101} normal block at 0x0000026B865A0270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000026B8659D940, 16 bytes long.
 Data: <  Z&#134;k           > 00 15 5A 86 6B 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000026B865A1500, 40 bytes long.
 Data: <@&#217;Y&#134;k   p Z&#134;k   > 40 D9 59 86 6B 02 00 00 70 02 5A 86 6B 02 00 00 
{78} normal block at 0x0000026B8659D670, 16 bytes long.
 Data: < &#234;&#178;Q&#247;           > 80 EA B2 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000026B8659DB70, 16 bytes long.
 Data: <@&#233;&#178;Q&#247;           > 40 E9 B2 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000026B8659D620, 16 bytes long.
 Data: <&#248;W&#175;Q&#247;           > F8 57 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026B8659D800, 16 bytes long.
 Data: <&#216;W&#175;Q&#247;           > D8 57 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026B8659DA30, 16 bytes long.
 Data: <P &#175;Q&#247;           > 50 04 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026B8659D5D0, 16 bytes long.
 Data: <0 &#175;Q&#247;           > 30 04 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026B8659E110, 16 bytes long.
 Data: <&#224; &#175;Q&#247;           > E0 02 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026B8659DD00, 16 bytes long.
 Data: <  &#175;Q&#247;           > 10 04 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026B8659DC60, 16 bytes long.
 Data: <p &#175;Q&#247;           > 70 04 AF 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026B8659DC10, 16 bytes long.
 Data: < &#192;&#173;Q&#247;           > 18 C0 AD 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra