Task 38583083

Name PFKFB3_A04_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6648_0
Workunit 31547282
Created 13 Dec 2025, 18:54:04 UTC
Sent 13 Dec 2025, 18:54:10 UTC
Report deadline 18 Dec 2025, 18:54:10 UTC
Received 14 Dec 2025, 2:55:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 7 hours 59 min 13 sec
CPU time 7 hours 59 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,440.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 792.14 MB
Peak swap size 13.07 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:56:18 (22248): wrapper (7.9.26016): starting
13:56:18 (22248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A37_0.pdb
QB_A04_A37_0.xml
QB_A04_A37_equil.pdb
QB_A04_A37.inpcrd
QB_A04_A37_input.yaml
QB_A04_A37_mdlambda.pdb
QB_A04_A37_min.pdb
QB_A04_A37_npt.pdb
QB_A04_A37.pdb
QB_A04_A37.prmtop
QB_A04_A37_sys.xml
QB_A04_A37_therm.pdb
run.bat
run.sh
13:56:20 (22248): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:20 (22248): 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\40\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\40\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:51:56 (22248): C:/Windows/system32/cmd.exe exited; CPU time 28753.000000
21:51:56 (22248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 651646605 bytes.
Dumping objects ->
{3835292} normal block at 0x0000018582C2DA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000018582C2D2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000018580FC4D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000018580FC5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000018580FC5400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000018582C7A880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001858101B0A0, 140 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) : {3835203} normal block at 0x0000018580FBD3A0, 8 bytes long.
 Data: <  &#243; &#133;   > 00 00 F3 80 85 01 00 00 
{3834577} normal block at 0x000001858101B8C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000018580FBD990, 8 bytes long.
 Data: < &#215;&#250; &#133;   > 20 D7 FA 80 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018580FB0890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018580FB2470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000018580FC6250, 16 bytes long.
 Data: < j&#252; &#133;           > 98 6A FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018580FC5940, 16 bytes long.
 Data: <pj&#252; &#133;           > 70 6A FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018580FC1660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000018580FC6110, 16 bytes long.
 Data: <Hj&#252; &#133;           > 48 6A FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018580FC6070, 16 bytes long.
 Data: < j&#252; &#133;           > 20 6A FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018580FC5850, 16 bytes long.
 Data: <&#248;i&#252; &#133;           > F8 69 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018580FC6020, 16 bytes long.
 Data: <&#208;i&#252; &#133;           > D0 69 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018580FC52B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000018580FC5FD0, 16 bytes long.
 Data: <X &#251; &#133;           > 58 07 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018580FC1780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000018580FC5800, 16 bytes long.
 Data: <0 &#251; &#133;           > 30 07 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018580FC6700, 16 bytes long.
 Data: <  &#251; &#133;           > 08 07 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018580FC5A80, 16 bytes long.
 Data: <&#224; &#251; &#133;           > E0 06 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018580FC66B0, 16 bytes long.
 Data: <&#184; &#251; &#133;           > B8 06 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018580FC5EE0, 16 bytes long.
 Data: <  &#251; &#133;           > 90 06 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018580FC6610, 16 bytes long.
 Data: <h &#251; &#133;           > 68 06 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018580FC17E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000018580FC5F80, 16 bytes long.
 Data: <@ &#251; &#133;           > 40 06 FB 80 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018580FB0640, 320 bytes long.
 Data: < _&#252; &#133;   &#224; &#252; &#133;   > 80 5F FC 80 85 01 00 00 E0 17 FC 80 85 01 00 00 
{278} normal block at 0x0000018580FC58A0, 16 bytes long.
 Data: <&#176;i&#252; &#133;           > B0 69 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018580FC6660, 16 bytes long.
 Data: < i&#252; &#133;           > 88 69 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018580FC14E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000018580FC5E90, 16 bytes long.
 Data: <`i&#252; &#133;           > 60 69 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018580FC12A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000018580FC5D50, 16 bytes long.
 Data: <&#168;h&#252; &#133;           > A8 68 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018580FC62A0, 16 bytes long.
 Data: < h&#252; &#133;           > 80 68 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018580FC57B0, 16 bytes long.
 Data: <Xh&#252; &#133;           > 58 68 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018580FC5CB0, 16 bytes long.
 Data: <0h&#252; &#133;           > 30 68 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018580FC5C10, 16 bytes long.
 Data: < h&#252; &#133;           > 08 68 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018580FC65C0, 16 bytes long.
 Data: <&#224;g&#252; &#133;           > E0 67 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018580FC5BC0, 16 bytes long.
 Data: <&#224;M&#252; &#133;           > E0 4D FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018580FC4DE0, 40 bytes long.
 Data: <&#192;[&#252; &#133;    &#168;&#199;&#130;&#133;   > C0 5B FC 80 85 01 00 00 80 A8 C7 82 85 01 00 00 
{264} normal block at 0x0000018580FC6520, 16 bytes long.
 Data: <&#192;g&#252; &#133;           > C0 67 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018580FC6480, 16 bytes long.
 Data: < g&#252; &#133;           > 98 67 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018580FC0CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000018580FC5F30, 16 bytes long.
 Data: <pg&#252; &#133;           > 70 67 FC 80 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018580FC6770, 992 bytes long.
 Data: <0_&#252; &#133;   &#160; &#252; &#133;   > 30 5F FC 80 85 01 00 00 A0 0C FC 80 85 01 00 00 
{96} normal block at 0x0000018580FC1420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000018580FBD580, 16 bytes long.
 Data: <&#240;&#210;&#250; &#133;           > F0 D2 FA 80 85 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000018580FAD2F0, 40 bytes long.
 Data: < &#213;&#251; &#133;     &#252; &#133;   > 80 D5 FB 80 85 01 00 00 20 14 FC 80 85 01 00 00 
{73} normal block at 0x0000018580FBD8A0, 16 bytes long.
 Data: < &#234;&#228;&#203;&#246;           > 80 EA E4 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018580FBD1C0, 16 bytes long.
 Data: <@&#233;&#228;&#203;&#246;           > 40 E9 E4 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018580FBD760, 16 bytes long.
 Data: <&#248;W&#225;&#203;&#246;           > F8 57 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018580FBDD50, 16 bytes long.
 Data: <&#216;W&#225;&#203;&#246;           > D8 57 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018580FBD6C0, 16 bytes long.
 Data: <P &#225;&#203;&#246;           > 50 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018580FBD490, 16 bytes long.
 Data: <0 &#225;&#203;&#246;           > 30 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018580FBDB70, 16 bytes long.
 Data: <&#224; &#225;&#203;&#246;           > E0 02 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018580FBD620, 16 bytes long.
 Data: <  &#225;&#203;&#246;           > 10 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018580FBD3F0, 16 bytes long.
 Data: <p &#225;&#203;&#246;           > 70 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018580FBD170, 16 bytes long.
 Data: < &#192;&#223;&#203;&#246;           > 18 C0 DF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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