Task 38640145

Name cdk8_A22_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND7423_2
Workunit 31586324
Created 1 May 2026, 8:30:57 UTC
Sent 1 May 2026, 8:31:04 UTC
Report deadline 6 May 2026, 8:31:04 UTC
Received 1 May 2026, 14:05:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 4 hours 32 min 46 sec
CPU time 4 hours 32 min 46 sec
Validate state Valid
Credit 750,000.00
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 969.47 MB
Peak swap size 8.89 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:35:07 (25352): wrapper (7.9.26016): starting
11:35:07 (25352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
11:35:08 (25352): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:35:08 (25352): 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.
tar: run.log: file changed as we read it
16:05:27 (25352): C:/Windows/system32/cmd.exe exited; CPU time 16366.875000
16:05:27 (25352): 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: 249270547 bytes.
Dumping objects ->
{3835242} normal block at 0x000001D05850D0E0, 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 0x000001D05850CE40, 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 0x000001D05850C890, 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 0x000001D056795130, 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 0x000001D0567950C0, 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 0x000001D058554100, 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 0x000001D05856E2C0, 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 0x000001D05678DBA0, 8 bytes long.
 Data: <  sV&#208;   > 00 00 73 56 D0 01 00 00 
{3834545} normal block at 0x000001D05856EB00, 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 0x000001D05678D2E0, 8 bytes long.
 Data: <`&#218;wV&#208;   > 60 DA 77 56 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D0567808B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D056781A10, 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 0x000001D0567959A0, 16 bytes long.
 Data: <HkyV&#208;           > 48 6B 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D056796350, 16 bytes long.
 Data: < kyV&#208;           > 20 6B 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D056791210, 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 0x000001D056796440, 16 bytes long.
 Data: <&#248;jyV&#208;           > F8 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0567967B0, 16 bytes long.
 Data: <&#208;jyV&#208;           > D0 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D056796300, 16 bytes long.
 Data: <&#168;jyV&#208;           > A8 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D056795F90, 16 bytes long.
 Data: < jyV&#208;           > 80 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D056795280, 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 0x000001D0567966C0, 16 bytes long.
 Data: <8&#253;wV&#208;           > 38 FD 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D0567913F0, 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 0x000001D056795F40, 16 bytes long.
 Data: < &#253;wV&#208;           > 10 FD 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D056795EF0, 16 bytes long.
 Data: <&#232;&#252;wV&#208;           > E8 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D056795C70, 16 bytes long.
 Data: <&#192;&#252;wV&#208;           > C0 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D056796760, 16 bytes long.
 Data: < &#252;wV&#208;           > 98 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0567959F0, 16 bytes long.
 Data: <p&#252;wV&#208;           > 70 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D056795860, 16 bytes long.
 Data: <H&#252;wV&#208;           > 48 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0567910F0, 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 0x000001D056796710, 16 bytes long.
 Data: < &#252;wV&#208;           > 20 FC 77 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D05677FC20, 320 bytes long.
 Data: < gyV&#208;   &#240; yV&#208;   > 10 67 79 56 D0 01 00 00 F0 10 79 56 D0 01 00 00 
{276} normal block at 0x000001D056795E50, 16 bytes long.
 Data: <`jyV&#208;           > 60 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D056796210, 16 bytes long.
 Data: <8jyV&#208;           > 38 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D056791630, 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 0x000001D056796170, 16 bytes long.
 Data: < jyV&#208;           > 10 6A 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D0567914B0, 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 0x000001D056795D60, 16 bytes long.
 Data: <XiyV&#208;           > 58 69 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D056795BD0, 16 bytes long.
 Data: <0iyV&#208;           > 30 69 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D056795DB0, 16 bytes long.
 Data: < iyV&#208;           > 08 69 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D0567962B0, 16 bytes long.
 Data: <&#224;hyV&#208;           > E0 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D056795AE0, 16 bytes long.
 Data: <&#184;hyV&#208;           > B8 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D056795B80, 16 bytes long.
 Data: < hyV&#208;           > 90 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D0567965D0, 16 bytes long.
 Data: <&#160;QyV&#208;           > A0 51 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D0567951A0, 40 bytes long.
 Data: <&#208;eyV&#208;    AUX&#208;   > D0 65 79 56 D0 01 00 00 00 41 55 58 D0 01 00 00 
{262} normal block at 0x000001D056795950, 16 bytes long.
 Data: <phyV&#208;           > 70 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D056795EA0, 16 bytes long.
 Data: <HhyV&#208;           > 48 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D056790CD0, 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 0x000001D056795CC0, 16 bytes long.
 Data: < hyV&#208;           > 20 68 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D056796820, 992 bytes long.
 Data: <&#192;\yV&#208;   &#208; yV&#208;   > C0 5C 79 56 D0 01 00 00 D0 0C 79 56 D0 01 00 00 
{94} normal block at 0x000001D056790C70, 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 0x000001D05678DCE0, 16 bytes long.
 Data: <&#224;VyV&#208;           > E0 56 79 56 D0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D0567956E0, 40 bytes long.
 Data: <&#224;&#220;xV&#208;   p yV&#208;   > E0 DC 78 56 D0 01 00 00 70 0C 79 56 D0 01 00 00 
{71} normal block at 0x000001D05678DB50, 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 0x000001D05678D600, 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 0x000001D05678E000, 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 0x000001D05678D790, 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 0x000001D05678D6F0, 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 0x000001D05678D830, 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 0x000001D05678D470, 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 0x000001D05678DB00, 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 0x000001D05678D8D0, 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 0x000001D05678D970, 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>
]]>


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