Task 38601746

Name MCL1_A19_A23_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND6758_0
Workunit 31556258
Created 9 Apr 2026, 17:07:03 UTC
Sent 9 Apr 2026, 17:07:10 UTC
Report deadline 14 Apr 2026, 17:07:10 UTC
Received 9 Apr 2026, 22:34:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 27 min 29 sec
CPU time 5 hours 33 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.75 MB
Peak swap size 24.76 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:08:14 (16428): wrapper (7.9.26016): starting
19:08:14 (16428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
19:08:15 (16428): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:08:15 (16428): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:33:59 (16428): C:/Windows/system32/cmd.exe exited; CPU time 20038.203125
00:33:59 (16428): 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: 407382123 bytes.
Dumping objects ->
{3835225} normal block at 0x0000023BEF793FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023BEF794D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000023BEF794EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000023BEF794B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000023BEF76DBC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000023BF15C81A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000023BEF7B9E30, 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) : {3835136} normal block at 0x0000023BEF768350, 8 bytes long.
 Data: <  8&#241;;   > 00 00 38 F1 3B 02 00 00 
{3834534} normal block at 0x0000023BEF7BA4B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000023BEF7683A0, 8 bytes long.
 Data: <0&#230;f&#241;;   > 30 E6 66 F1 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023BEF76E7E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BEF75D3B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023BEF76F960, 16 bytes long.
 Data: <&#248; w&#239;;           > F8 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BEF7702C0, 16 bytes long.
 Data: <&#208; w&#239;;           > D0 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BEF76AE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023BEF770680, 16 bytes long.
 Data: <&#168; w&#239;;           > A8 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023BEF76FC30, 16 bytes long.
 Data: <  w&#239;;           > 80 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BEF76FF00, 16 bytes long.
 Data: <X w&#239;;           > 58 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BEF76FEB0, 16 bytes long.
 Data: <0 w&#239;;           > 30 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023BEF76DC30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000023BEF770040, 16 bytes long.
 Data: <&#248;&#247;v&#239;;           > F8 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BEF76AE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023BEF770130, 16 bytes long.
 Data: <&#208;&#247;v&#239;;           > D0 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BEF770860, 16 bytes long.
 Data: <&#168;&#247;v&#239;;           > A8 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BEF76FBE0, 16 bytes long.
 Data: < &#247;v&#239;;           > 80 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023BEF7700E0, 16 bytes long.
 Data: <X&#247;v&#239;;           > 58 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BEF770590, 16 bytes long.
 Data: <0&#247;v&#239;;           > 30 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023BEF76FB90, 16 bytes long.
 Data: < &#247;v&#239;;           > 08 F7 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BEF76B600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023BEF76FE10, 16 bytes long.
 Data: <&#224;&#246;v&#239;;           > E0 F6 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BEF76F6E0, 320 bytes long.
 Data: < &#254;v&#239;;    &#182;v&#239;;   > 10 FE 76 EF 3B 02 00 00 00 B6 76 EF 3B 02 00 00 
{270} normal block at 0x0000023BEF76FC80, 16 bytes long.
 Data: <  w&#239;;           > 10 0D 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BEF7704A0, 16 bytes long.
 Data: <&#232; w&#239;;           > E8 0C 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BEF76B5A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023BEF770360, 16 bytes long.
 Data: <&#192; w&#239;;           > C0 0C 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BEF76B780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023BEF7707C0, 16 bytes long.
 Data: <  w&#239;;           > 08 0C 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BEF76FD70, 16 bytes long.
 Data: <&#224; w&#239;;           > E0 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023BEF770180, 16 bytes long.
 Data: <&#184; w&#239;;           > B8 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023BEF76FF50, 16 bytes long.
 Data: <  w&#239;;           > 90 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BEF770450, 16 bytes long.
 Data: <h w&#239;;           > 68 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023BEF770400, 16 bytes long.
 Data: <@ w&#239;;           > 40 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BEF770720, 16 bytes long.
 Data: <&#224;&#225;v&#239;;           > E0 E1 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023BEF76E1E0, 40 bytes long.
 Data: <  w&#239;;   &#160; \&#241;;   > 20 07 77 EF 3B 02 00 00 A0 81 5C F1 3B 02 00 00 
{256} normal block at 0x0000023BEF76FB40, 16 bytes long.
 Data: <  w&#239;;           > 20 0B 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023BEF76FAF0, 16 bytes long.
 Data: <&#248; w&#239;;           > F8 0A 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023BEF76B660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023BEF76FAA0, 16 bytes long.
 Data: <&#208; w&#239;;           > D0 0A 77 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023BEF770AD0, 992 bytes long.
 Data: <&#160;&#250;v&#239;;   `&#182;v&#239;;   > A0 FA 76 EF 3B 02 00 00 60 B6 76 EF 3B 02 00 00 
{88} normal block at 0x0000023BEF76AFA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000023BEF768440, 16 bytes long.
 Data: <@&#223;v&#239;;           > 40 DF 76 EF 3B 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023BEF76DF40, 40 bytes long.
 Data: <@&#132;v&#239;;   &#160;&#175;v&#239;;   > 40 84 76 EF 3B 02 00 00 A0 AF 76 EF 3B 02 00 00 
{65} normal block at 0x0000023BEF767EA0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BEF768670, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BEF768080, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BEF767BD0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023BEF7682B0, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023BEF767D10, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023BEF7683F0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023BEF767E00, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023BEF768260, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023BEF767720, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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