Task 38627480

Name cdk8_A31_A28_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5313_0
Workunit 31577460
Created 24 Apr 2026, 11:56:16 UTC
Sent 24 Apr 2026, 12:11:08 UTC
Report deadline 29 Apr 2026, 12:11:08 UTC
Received 25 Apr 2026, 14:07:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 6 hours 50 min 19 sec
CPU time 6 hours 50 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 975.96 MB
Peak swap size 13.30 GB
Peak disk usage 3.19 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:22:08 (17952): wrapper (7.9.26016): starting
09:22:08 (17952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
09:22:09 (17952): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:22:09 (17952): 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\3\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\3\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
16:07:13 (17952): C:/Windows/system32/cmd.exe exited; CPU time 24619.140625
16:07:13 (17952): called boinc_finish(0)
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: 400794319 bytes.
Dumping objects ->
{3835281} normal block at 0x00000260870810B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000026087080E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000026087080D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000026087080E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000026087081580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000260871B7180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000260871CFDC0, 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) : {3835192} normal block at 0x00000260854FD530, 8 bytes long.
 Data: <  K&#133;`   > 00 00 4B 85 60 02 00 00 
{3834568} normal block at 0x00000260871CF370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000260854FD2B0, 8 bytes long.
 Data: <@&#236; &#135;`   > 40 EC 1C 87 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000260854F2380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000260854EECB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026085507200, 16 bytes long.
 Data: <XyP&#133;`           > 58 79 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026085506710, 16 bytes long.
 Data: <0yP&#133;`           > 30 79 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000260855016E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026085507110, 16 bytes long.
 Data: < yP&#133;`           > 08 79 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000260855066C0, 16 bytes long.
 Data: <&#224;xP&#133;`           > E0 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026085507480, 16 bytes long.
 Data: <&#184;xP&#133;`           > B8 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000260855070C0, 16 bytes long.
 Data: < xP&#133;`           > 90 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026085504190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026085506D00, 16 bytes long.
 Data: <X O&#133;`           > 58 01 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026085500A80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026085506C10, 16 bytes long.
 Data: <0 O&#133;`           > 30 01 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260855074D0, 16 bytes long.
 Data: <  O&#133;`           > 08 01 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026085506E90, 16 bytes long.
 Data: <&#224; O&#133;`           > E0 00 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026085506670, 16 bytes long.
 Data: <&#184; O&#133;`           > B8 00 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026085506EE0, 16 bytes long.
 Data: <  O&#133;`           > 90 00 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026085506C60, 16 bytes long.
 Data: <h O&#133;`           > 68 00 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026085501800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000260855069E0, 16 bytes long.
 Data: <@ O&#133;`           > 40 00 4F 85 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260854F0040, 320 bytes long.
 Data: <&#224;iP&#133;`     P&#133;`   > E0 69 50 85 60 02 00 00 00 18 50 85 60 02 00 00 
{277} normal block at 0x00000260855072A0, 16 bytes long.
 Data: <pxP&#133;`           > 70 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000260855075C0, 16 bytes long.
 Data: <HxP&#133;`           > 48 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026085500C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026085506CB0, 16 bytes long.
 Data: < xP&#133;`           > 20 78 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000260855014A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026085506B70, 16 bytes long.
 Data: <hwP&#133;`           > 68 77 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026085507250, 16 bytes long.
 Data: <@wP&#133;`           > 40 77 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026085506B20, 16 bytes long.
 Data: < wP&#133;`           > 18 77 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026085506BC0, 16 bytes long.
 Data: <&#240;vP&#133;`           > F0 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026085506E40, 16 bytes long.
 Data: <&#200;vP&#133;`           > C8 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260855071B0, 16 bytes long.
 Data: <&#160;vP&#133;`           > A0 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026085507570, 16 bytes long.
 Data: < >P&#133;`           > 10 3E 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026085503E10, 40 bytes long.
 Data: <puP&#133;`    q &#135;`   > 70 75 50 85 60 02 00 00 80 71 1B 87 60 02 00 00 
{263} normal block at 0x0000026085506DF0, 16 bytes long.
 Data: < vP&#133;`           > 80 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026085507070, 16 bytes long.
 Data: <XvP&#133;`           > 58 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026085501620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026085507520, 16 bytes long.
 Data: <0vP&#133;`           > 30 76 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026085507630, 992 bytes long.
 Data: < uP&#133;`     P&#133;`   > 20 75 50 85 60 02 00 00 20 16 50 85 60 02 00 00 
{95} normal block at 0x0000026085500960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000260854FD8A0, 16 bytes long.
 Data: <`?P&#133;`           > 60 3F 50 85 60 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026085503F60, 40 bytes long.
 Data: <&#160;&#216;O&#133;`   `	P&#133;`   > A0 D8 4F 85 60 02 00 00 60 09 50 85 60 02 00 00 
{72} normal block at 0x00000260854FD3A0, 16 bytes long.
 Data: < &#234;&#167; &#247;           > 80 EA A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000260854FDC10, 16 bytes long.
 Data: <@&#233;&#167; &#247;           > 40 E9 A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000260854FD8F0, 16 bytes long.
 Data: <&#248;W&#164; &#247;           > F8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000260854FD850, 16 bytes long.
 Data: <&#216;W&#164; &#247;           > D8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260854FDA30, 16 bytes long.
 Data: <P &#164; &#247;           > 50 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260854FD760, 16 bytes long.
 Data: <0 &#164; &#247;           > 30 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260854FD800, 16 bytes long.
 Data: <&#224; &#164; &#247;           > E0 02 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260854FDA80, 16 bytes long.
 Data: <  &#164; &#247;           > 10 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260854FDC60, 16 bytes long.
 Data: <p &#164; &#247;           > 70 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260854FD940, 16 bytes long.
 Data: < &#192;&#162; &#247;           > 18 C0 A2 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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