Task 38599734

Name MCL1_A16_A04_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND9895_0
Workunit 31554590
Created 8 Apr 2026, 20:37:46 UTC
Sent 8 Apr 2026, 20:37:58 UTC
Report deadline 13 Apr 2026, 20:37:58 UTC
Received 8 Apr 2026, 22:28:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 49 min 57 sec
CPU time 1 hours 42 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.51 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>
22:38:44 (17820): wrapper (7.9.26016): starting
22:38:44 (17820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
22:38:45 (17820): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:45 (17820): 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
00:28:04 (17820): C:/Windows/system32/cmd.exe exited; CPU time 6141.625000
00:28:04 (17820): 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: 94241735 bytes.
Dumping objects ->
{3835236} normal block at 0x0000023E741F55A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000023E741F48F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023E741F4DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000023E72516060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000023E72515F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000023E74196D90, 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) : {3835148} normal block at 0x0000023E7250ECE0, 8 bytes long.
 Data: <  Mr>   > 00 00 4D 72 3E 02 00 00 
{3833961} normal block at 0x0000023E7250EA10, 8 bytes long.
 Data: < O"t>   > 20 4F 22 74 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023E72501F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E72502490, 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 0x0000023E72516730, 16 bytes long.
 Data: < |Qr>           > 08 7C 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E72516E10, 16 bytes long.
 Data: <&#224;{Qr>           > E0 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E72512220, 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 0x0000023E72517590, 16 bytes long.
 Data: <&#184;{Qr>           > B8 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E72516D70, 16 bytes long.
 Data: < {Qr>           > 90 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E72517450, 16 bytes long.
 Data: <h{Qr>           > 68 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E72517540, 16 bytes long.
 Data: <@{Qr>           > 40 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E72515EA0, 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 0x0000023E72516640, 16 bytes long.
 Data: <&#216;dQr>           > D8 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E725120A0, 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 0x0000023E725167D0, 16 bytes long.
 Data: <&#176;dQr>           > B0 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E72516B40, 16 bytes long.
 Data: < dQr>           > 88 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E72516C80, 16 bytes long.
 Data: <`dQr>           > 60 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E72516D20, 16 bytes long.
 Data: <8dQr>           > 38 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E72517090, 16 bytes long.
 Data: < dQr>           > 10 64 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E72517180, 16 bytes long.
 Data: <&#232;cQr>           > E8 63 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E725123A0, 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 0x0000023E72516FF0, 16 bytes long.
 Data: <&#192;cQr>           > C0 63 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E725163C0, 320 bytes long.
 Data: <&#240;oQr>   &#160;#Qr>   > F0 6F 51 72 3E 02 00 00 A0 23 51 72 3E 02 00 00 
{276} normal block at 0x0000023E72517360, 16 bytes long.
 Data: < {Qr>           > 20 7B 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E725166E0, 16 bytes long.
 Data: <&#248;zQr>           > F8 7A 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E72512AC0, 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 0x0000023E72517400, 16 bytes long.
 Data: <&#208;zQr>           > D0 7A 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E725121C0, 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 0x0000023E72516F50, 16 bytes long.
 Data: < zQr>           > 18 7A 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E72516E60, 16 bytes long.
 Data: <&#240;yQr>           > F0 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E72516820, 16 bytes long.
 Data: <&#200;yQr>           > C8 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E72516910, 16 bytes long.
 Data: <&#160;yQr>           > A0 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E72516A00, 16 bytes long.
 Data: <xyQr>           > 78 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E72516FA0, 16 bytes long.
 Data: <PyQr>           > 50 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E72516F00, 16 bytes long.
 Data: < bQr>           > 20 62 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E72516220, 40 bytes long.
 Data: < oQr>    m t>   > 00 6F 51 72 3E 02 00 00 90 6D 19 74 3E 02 00 00 
{262} normal block at 0x0000023E725168C0, 16 bytes long.
 Data: <0yQr>           > 30 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E72516C30, 16 bytes long.
 Data: < yQr>           > 08 79 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E725129A0, 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 0x0000023E72516B90, 16 bytes long.
 Data: <&#224;xQr>           > E0 78 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E725178E0, 992 bytes long.
 Data: < kQr>   &#160;)Qr>   > 90 6B 51 72 3E 02 00 00 A0 29 51 72 3E 02 00 00 
{94} normal block at 0x0000023E725125E0, 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 0x0000023E7250E4C0, 16 bytes long.
 Data: <p\Qr>           > 70 5C 51 72 3E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023E72515C70, 40 bytes long.
 Data: <&#192;&#228;Pr>   &#224;%Qr>   > C0 E4 50 72 3E 02 00 00 E0 25 51 72 3E 02 00 00 
{71} normal block at 0x0000023E7250E3D0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E7250E7E0, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E7250E240, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E7250E060, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E7250E6F0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E7250E8D0, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E7250E150, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E7250E1A0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E7250E330, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E7250EBF0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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