Task 38597069

Name MCL1_A20_A09_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND3059_0
Workunit 31552986
Created 8 Apr 2026, 7:40:50 UTC
Sent 8 Apr 2026, 7:50:43 UTC
Report deadline 13 Apr 2026, 7:50:43 UTC
Received 8 Apr 2026, 15:44:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640833
Run time 7 hours 53 min 24 sec
CPU time 7 hours 53 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.29 MB
Peak swap size 10.94 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:52:27 (16584): wrapper (7.9.26016): starting
09:52:27 (16584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
09:52:28 (16584): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:28 (16584): 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\29\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\29\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
17:43:48 (16584): C:/Windows/system32/cmd.exe exited; CPU time 28408.468750
17:43:48 (16584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 441445139 bytes.
Dumping objects ->
{3835195} normal block at 0x0000019A6F9B7AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000019A6DB64A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000019A6DB64A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000019A6DB64990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000019A6DB64840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000019A6F967A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000019A6DB5CD80, 8 bytes long.
 Data: <  &#178;m&#154;   > 00 00 B2 6D 9A 01 00 00 
{3833957} normal block at 0x0000019A6DB5D730, 8 bytes long.
 Data: < &#235;&#135;o&#154;   > 80 EB 87 6F 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019A6DB51B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A6DB4E430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019A6DB65850, 16 bytes long.
 Data: <&#232;e&#182;m&#154;           > E8 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A6DB65B70, 16 bytes long.
 Data: <&#192;e&#182;m&#154;           > C0 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A6DB607E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019A6DB65F80, 16 bytes long.
 Data: < e&#182;m&#154;           > 98 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A6DB65FD0, 16 bytes long.
 Data: <pe&#182;m&#154;           > 70 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A6DB65F30, 16 bytes long.
 Data: <He&#182;m&#154;           > 48 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A6DB65D00, 16 bytes long.
 Data: < e&#182;m&#154;           > 20 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A6DB64DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019A6DB65DF0, 16 bytes long.
 Data: <&#216; &#181;m&#154;           > D8 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019A6DB60960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019A6DB65530, 16 bytes long.
 Data: <&#176; &#181;m&#154;           > B0 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A6DB653F0, 16 bytes long.
 Data: <  &#181;m&#154;           > 88 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A6DB65760, 16 bytes long.
 Data: <` &#181;m&#154;           > 60 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A6DB66200, 16 bytes long.
 Data: <8 &#181;m&#154;           > 38 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A6DB65620, 16 bytes long.
 Data: <  &#181;m&#154;           > 10 0B B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A6DB66250, 16 bytes long.
 Data: <&#232; &#181;m&#154;           > E8 0A B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019A6DB60AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019A6DB65710, 16 bytes long.
 Data: <&#192; &#181;m&#154;           > C0 0A B5 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A6DB50AC0, 320 bytes long.
 Data: < W&#182;m&#154;   &#224; &#182;m&#154;   > 10 57 B6 6D 9A 01 00 00 E0 0A B6 6D 9A 01 00 00 
{274} normal block at 0x0000019A6DB65EE0, 16 bytes long.
 Data: < e&#182;m&#154;           > 00 65 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A6DB654E0, 16 bytes long.
 Data: <&#216;d&#182;m&#154;           > D8 64 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A6DB60900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019A6DB65BC0, 16 bytes long.
 Data: <&#176;d&#182;m&#154;           > B0 64 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A6DB608A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019A6DB65DA0, 16 bytes long.
 Data: <&#248;c&#182;m&#154;           > F8 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A6DB657B0, 16 bytes long.
 Data: <&#208;c&#182;m&#154;           > D0 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A6DB65B20, 16 bytes long.
 Data: <&#168;c&#182;m&#154;           > A8 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A6DB653A0, 16 bytes long.
 Data: < c&#182;m&#154;           > 80 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A6DB65800, 16 bytes long.
 Data: <Xc&#182;m&#154;           > 58 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A6DB65AD0, 16 bytes long.
 Data: <0c&#182;m&#154;           > 30 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A6DB65670, 16 bytes long.
 Data: <0L&#182;m&#154;           > 30 4C B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A6DB64C30, 40 bytes long.
 Data: <pV&#182;m&#154;    z&#150;o&#154;   > 70 56 B6 6D 9A 01 00 00 00 7A 96 6F 9A 01 00 00 
{260} normal block at 0x0000019A6DB65300, 16 bytes long.
 Data: < c&#182;m&#154;           > 10 63 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019A6DB65490, 16 bytes long.
 Data: <&#232;b&#182;m&#154;           > E8 62 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019A6DB60DE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019A6DB65A80, 16 bytes long.
 Data: <&#192;b&#182;m&#154;           > C0 62 B6 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019A6DB662C0, 992 bytes long.
 Data: < Z&#182;m&#154;   &#224; &#182;m&#154;   > 80 5A B6 6D 9A 01 00 00 E0 0D B6 6D 9A 01 00 00 
{92} normal block at 0x0000019A6DB60D80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019A6DB5D140, 16 bytes long.
 Data: <@&#253;&#180;m&#154;           > 40 FD B4 6D 9A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019A6DB4FD40, 40 bytes long.
 Data: <@&#209;&#181;m&#154;     &#182;m&#154;   > 40 D1 B5 6D 9A 01 00 00 80 0D B6 6D 9A 01 00 00 
{69} normal block at 0x0000019A6DB5D640, 16 bytes long.
 Data: < &#234; &#230;&#246;           > 80 EA 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A6DB5D500, 16 bytes long.
 Data: <@&#233; &#230;&#246;           > 40 E9 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A6DB5D1E0, 16 bytes long.
 Data: <&#248;W&#154;&#230;&#246;           > F8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A6DB5D5F0, 16 bytes long.
 Data: <&#216;W&#154;&#230;&#246;           > D8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A6DB5CF60, 16 bytes long.
 Data: <P &#154;&#230;&#246;           > 50 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A6DB5D8C0, 16 bytes long.
 Data: <0 &#154;&#230;&#246;           > 30 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A6DB5DA00, 16 bytes long.
 Data: <&#224; &#154;&#230;&#246;           > E0 02 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A6DB5CD30, 16 bytes long.
 Data: <  &#154;&#230;&#246;           > 10 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019A6DB5CF10, 16 bytes long.
 Data: <p &#154;&#230;&#246;           > 70 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019A6DB5D6E0, 16 bytes long.
 Data: < &#192; &#230;&#246;           > 18 C0 98 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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