Task 38604528

Name MCL1_A07_A31_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9640_1
Workunit 31558298
Created 12 Apr 2026, 7:22:45 UTC
Sent 12 Apr 2026, 7:22:50 UTC
Report deadline 17 Apr 2026, 7:22:50 UTC
Received 12 Apr 2026, 18:32:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 27 min 21 sec
CPU time 3 hours 50 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.61 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:53:51 (18276): wrapper (7.9.26016): starting
08:53:51 (18276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
08:53:52 (18276): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:53:52 (18276): 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
13:20:34 (18276): C:/Windows/system32/cmd.exe exited; CPU time 13833.531250
13:20:34 (18276): 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: 197061787 bytes.
Dumping objects ->
{3835566} normal block at 0x000001E113B73D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001E113B73820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001E113B73C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001E113B737B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001E113B73A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001E1158D77F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001E113B5DD40, 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) : {3835477} normal block at 0x000001E113B6CC30, 8 bytes long.
 Data: <    &#225;   > 00 00 10 14 E1 01 00 00 
{3834701} normal block at 0x000001E113B5DC10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001E113B6D310, 8 bytes long.
 Data: <&#176;&#212;&#181; &#225;   > B0 D4 B5 13 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E113B61730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E113B5EED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001E113B746A0, 16 bytes long.
 Data: <&#184;Z&#183; &#225;           > B8 5A B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E113B74E20, 16 bytes long.
 Data: < Z&#183; &#225;           > 90 5A B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E113B70B70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001E113B74D80, 16 bytes long.
 Data: <hZ&#183; &#225;           > 68 5A B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E113B743D0, 16 bytes long.
 Data: <@Z&#183; &#225;           > 40 5A B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E113B74B50, 16 bytes long.
 Data: < Z&#183; &#225;           > 18 5A B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E113B75140, 16 bytes long.
 Data: <&#240;Y&#183; &#225;           > F0 59 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E113B5C420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001E113B751E0, 16 bytes long.
 Data: < &#255;&#181; &#225;           > 08 FF B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E113B70630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001E113B75320, 16 bytes long.
 Data: <&#224;&#254;&#181; &#225;           > E0 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E113B74AB0, 16 bytes long.
 Data: <&#184;&#254;&#181; &#225;           > B8 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E113B74920, 16 bytes long.
 Data: < &#254;&#181; &#225;           > 90 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E113B744C0, 16 bytes long.
 Data: <h&#254;&#181; &#225;           > 68 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E113B74EC0, 16 bytes long.
 Data: <@&#254;&#181; &#225;           > 40 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E113B74D30, 16 bytes long.
 Data: < &#254;&#181; &#225;           > 18 FE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E113B705D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001E113B74A60, 16 bytes long.
 Data: <&#240;&#253;&#181; &#225;           > F0 FD B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E113B5FDF0, 320 bytes long.
 Data: <`J&#183; &#225;   &#208; &#183; &#225;   > 60 4A B7 13 E1 01 00 00 D0 05 B7 13 E1 01 00 00 
{272} normal block at 0x000001E113B749C0, 16 bytes long.
 Data: <&#208;Y&#183; &#225;           > D0 59 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E113B74DD0, 16 bytes long.
 Data: <&#168;Y&#183; &#225;           > A8 59 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E113B70570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001E113B74FB0, 16 bytes long.
 Data: < Y&#183; &#225;           > 80 59 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E113B70870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001E113B75190, 16 bytes long.
 Data: <&#200;X&#183; &#225;           > C8 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E113B74470, 16 bytes long.
 Data: <&#160;X&#183; &#225;           > A0 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E113B74BF0, 16 bytes long.
 Data: <xX&#183; &#225;           > 78 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E113B74CE0, 16 bytes long.
 Data: <PX&#183; &#225;           > 50 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E113B74C90, 16 bytes long.
 Data: <(X&#183; &#225;           > 28 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E113B745B0, 16 bytes long.
 Data: < X&#183; &#225;           > 00 58 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E113B74510, 16 bytes long.
 Data: <&#208;&#224;&#181; &#225;           > D0 E0 B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E113B5E0D0, 40 bytes long.
 Data: < E&#183; &#225;   &#240;w  &#225;   > 10 45 B7 13 E1 01 00 00 F0 77 8D 15 E1 01 00 00 
{258} normal block at 0x000001E113B74650, 16 bytes long.
 Data: <&#224;W&#183; &#225;           > E0 57 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E113B74970, 16 bytes long.
 Data: <&#184;W&#183; &#225;           > B8 57 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E113B70510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001E113B74560, 16 bytes long.
 Data: < W&#183; &#225;           > 90 57 B7 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E113B75790, 992 bytes long.
 Data: <`E&#183; &#225;     &#183; &#225;   > 60 45 B7 13 E1 01 00 00 10 05 B7 13 E1 01 00 00 
{90} normal block at 0x000001E113B70B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001E113B6D3B0, 16 bytes long.
 Data: <0&#174;&#181; &#225;           > 30 AE B5 13 E1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E113B5AE30, 40 bytes long.
 Data: <&#176;&#211;&#182; &#225;     &#183; &#225;   > B0 D3 B6 13 E1 01 00 00 10 0B B7 13 E1 01 00 00 
{67} normal block at 0x000001E113B6CAF0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E113B6D810, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E113B6D7C0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E113B6CCD0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E113B6CB90, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E113B6D9F0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E113B6D770, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E113B6D6D0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E113B6D130, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E113B6D950, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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