Task 38613793

Name MCL1_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7687_1
Workunit 31565330
Created 17 Apr 2026, 1:51:48 UTC
Sent 17 Apr 2026, 1:51:57 UTC
Report deadline 22 Apr 2026, 1:51:57 UTC
Received 17 Apr 2026, 10:26:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 25 min 27 sec
CPU time 3 hours 50 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.09 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:55:47 (12424): wrapper (7.9.26016): starting
00:55:47 (12424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
00:55:48 (12424): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:55:48 (12424): 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\1\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\1\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
05:20:39 (12424): C:/Windows/system32/cmd.exe exited; CPU time 13832.546875
05:20:39 (12424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 192367671 bytes.
Dumping objects ->
{3835564} normal block at 0x0000027A6F603D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000027A6F6037B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000027A6F603A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000027A6F603BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000027A6F603CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000027A712B6D10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000027A6F5EB0D0, 235 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) : {3835475} normal block at 0x0000027A6F5FD760, 8 bytes long.
 Data: <   oz   > 00 00 9D 6F 7A 02 00 00 
{3834699} normal block at 0x0000027A6F5EB200, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000027A6F5FCDB0, 8 bytes long.
 Data: < >`oz   > 20 3E 60 6F 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027A6F5F1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027A6F5EF440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000027A6F604540, 16 bytes long.
 Data: <HZ`oz           > 48 5A 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027A6F604810, 16 bytes long.
 Data: < Z`oz           > 20 5A 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027A6F600B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000027A6F604630, 16 bytes long.
 Data: <&#248;Y`oz           > F8 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027A6F604EA0, 16 bytes long.
 Data: <&#208;Y`oz           > D0 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027A6F6044F0, 16 bytes long.
 Data: <&#168;Y`oz           > A8 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027A6F6045E0, 16 bytes long.
 Data: < Y`oz           > 80 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027A6F5ED020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000027A6F604E50, 16 bytes long.
 Data: < &#254;^oz           > 18 FE 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027A6F6007F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000027A6F6047C0, 16 bytes long.
 Data: <&#240;&#253;^oz           > F0 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027A6F6050D0, 16 bytes long.
 Data: <&#200;&#253;^oz           > C8 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A6F604BD0, 16 bytes long.
 Data: <&#160;&#253;^oz           > A0 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027A6F605210, 16 bytes long.
 Data: <x&#253;^oz           > 78 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027A6F6049A0, 16 bytes long.
 Data: <P&#253;^oz           > 50 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027A6F604D10, 16 bytes long.
 Data: <(&#253;^oz           > 28 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027A6F600490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000027A6F604FE0, 16 bytes long.
 Data: < &#253;^oz           > 00 FD 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027A6F5EFD00, 320 bytes long.
 Data: <&#224;O`oz     `oz   > E0 4F 60 6F 7A 02 00 00 90 04 60 6F 7A 02 00 00 
{271} normal block at 0x0000027A6F604B30, 16 bytes long.
 Data: <`Y`oz           > 60 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027A6F604CC0, 16 bytes long.
 Data: <8Y`oz           > 38 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027A6F600130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000027A6F604F40, 16 bytes long.
 Data: < Y`oz           > 10 59 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027A6F5FFFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000027A6F604E00, 16 bytes long.
 Data: <XX`oz           > 58 58 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027A6F6051C0, 16 bytes long.
 Data: <0X`oz           > 30 58 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027A6F6044A0, 16 bytes long.
 Data: < X`oz           > 08 58 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027A6F605080, 16 bytes long.
 Data: <&#224;W`oz           > E0 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027A6F604EF0, 16 bytes long.
 Data: <&#184;W`oz           > B8 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027A6F604C70, 16 bytes long.
 Data: < W`oz           > 90 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027A6F604590, 16 bytes long.
 Data: <&#192; _oz           > C0 0D 5F 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027A6F5F0DC0, 40 bytes long.
 Data: < E`oz    m+qz   > 90 45 60 6F 7A 02 00 00 10 6D 2B 71 7A 02 00 00 
{257} normal block at 0x0000027A6F604770, 16 bytes long.
 Data: <pW`oz           > 70 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027A6F604860, 16 bytes long.
 Data: <HW`oz           > 48 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027A6F600D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000027A6F604450, 16 bytes long.
 Data: < W`oz           > 20 57 60 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027A6F605720, 992 bytes long.
 Data: <PD`oz   0 `oz   > 50 44 60 6F 7A 02 00 00 30 0D 60 6F 7A 02 00 00 
{89} normal block at 0x0000027A6F600730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000027A6F5FCFE0, 16 bytes long.
 Data: <&#192;&#195;^oz           > C0 C3 5E 6F 7A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000027A6F5EC3C0, 40 bytes long.
 Data: <&#224;&#207;_oz   0 `oz   > E0 CF 5F 6F 7A 02 00 00 30 07 60 6F 7A 02 00 00 
{66} normal block at 0x0000027A6F5FD3A0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027A6F5FCBD0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027A6F5FCE50, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027A6F5FD6C0, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027A6F5FCD10, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027A6F5FD350, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027A6F5FCB30, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027A6F5FCC70, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027A6F5FD490, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027A6F5FCF90, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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