Task 38599729

Name MCL1_A08_A06_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND5476_0
Workunit 31554586
Created 8 Apr 2026, 20:35:46 UTC
Sent 8 Apr 2026, 20:36:12 UTC
Report deadline 13 Apr 2026, 20:36:12 UTC
Received 9 Apr 2026, 13:50:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 2 hours 33 min 12 sec
CPU time 2 hours 33 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.55 MB
Peak swap size 12.59 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:22:39 (28552): wrapper (7.9.26016): starting
07:22:39 (28552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
07:22:40 (28552): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:22:40 (28552): 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\0\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\0\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
09:49:56 (28552): C:/Windows/system32/cmd.exe exited; CPU time 9192.015625
09:49:56 (28552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 177816536 bytes.
Dumping objects ->
{3835228} normal block at 0x00000171F48A4D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000171F48A4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000171F48A4D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x00000171F48A4AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000171F48A4930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x00000171F6557600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000171F656BC80, 85 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) : {3835139} normal block at 0x00000171F489B010, 8 bytes long.
 Data: <  &#130;&#244;q   > 00 00 82 F4 71 01 00 00 
{3834537} normal block at 0x00000171F656D8A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000171F489AD40, 8 bytes long.
 Data: < &#215; &#244;q   > 00 D7 88 F4 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000171F4891270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000171F48922A0, 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 0x00000171F48A5FB0, 16 bytes long.
 Data: <hf&#138;&#244;q           > 68 66 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171F48A6230, 16 bytes long.
 Data: <@f&#138;&#244;q           > 40 66 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000171F48A0850, 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 0x00000171F48A5420, 16 bytes long.
 Data: < f&#138;&#244;q           > 18 66 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171F48A5AB0, 16 bytes long.
 Data: <&#240;e&#138;&#244;q           > F0 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171F48A5B50, 16 bytes long.
 Data: <&#200;e&#138;&#244;q           > C8 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171F48A5510, 16 bytes long.
 Data: <&#160;e&#138;&#244;q           > A0 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000171F48A4B60, 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 0x00000171F48A5DD0, 16 bytes long.
 Data: <8 &#137;&#244;q           > 38 07 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000171F48A0DF0, 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 0x00000171F48A55B0, 16 bytes long.
 Data: <  &#137;&#244;q           > 10 07 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171F48A5650, 16 bytes long.
 Data: <&#232; &#137;&#244;q           > E8 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171F48A61E0, 16 bytes long.
 Data: <&#192; &#137;&#244;q           > C0 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171F48A5A60, 16 bytes long.
 Data: <  &#137;&#244;q           > 98 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171F48A5600, 16 bytes long.
 Data: <p &#137;&#244;q           > 70 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171F48A6190, 16 bytes long.
 Data: <H &#137;&#244;q           > 48 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000171F48A1330, 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 0x00000171F48A6140, 16 bytes long.
 Data: <  &#137;&#244;q           > 20 06 89 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000171F4890620, 320 bytes long.
 Data: <@a&#138;&#244;q   0 &#138;&#244;q   > 40 61 8A F4 71 01 00 00 30 13 8A F4 71 01 00 00 
{274} normal block at 0x00000171F48A59C0, 16 bytes long.
 Data: < e&#138;&#244;q           > 80 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171F48A5470, 16 bytes long.
 Data: <Xe&#138;&#244;q           > 58 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000171F48A14B0, 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 0x00000171F48A5880, 16 bytes long.
 Data: <0e&#138;&#244;q           > 30 65 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000171F48A08B0, 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 0x00000171F48A54C0, 16 bytes long.
 Data: <xd&#138;&#244;q           > 78 64 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171F48A5CE0, 16 bytes long.
 Data: <Pd&#138;&#244;q           > 50 64 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171F48A5A10, 16 bytes long.
 Data: <(d&#138;&#244;q           > 28 64 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000171F48A5E70, 16 bytes long.
 Data: < d&#138;&#244;q           > 00 64 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171F48A5E20, 16 bytes long.
 Data: <&#216;c&#138;&#244;q           > D8 63 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000171F48A5560, 16 bytes long.
 Data: <&#176;c&#138;&#244;q           > B0 63 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171F48A5F60, 16 bytes long.
 Data: <PH&#138;&#244;q           > 50 48 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000171F48A4850, 40 bytes long.
 Data: <`_&#138;&#244;q    vU&#246;q   > 60 5F 8A F4 71 01 00 00 00 76 55 F6 71 01 00 00 
{260} normal block at 0x00000171F48A5970, 16 bytes long.
 Data: < c&#138;&#244;q           > 90 63 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000171F48A53D0, 16 bytes long.
 Data: <hc&#138;&#244;q           > 68 63 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000171F48A0A30, 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 0x00000171F48A5B00, 16 bytes long.
 Data: <@c&#138;&#244;q           > 40 63 8A F4 71 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000171F48A6340, 992 bytes long.
 Data: < [&#138;&#244;q   0 &#138;&#244;q   > 00 5B 8A F4 71 01 00 00 30 0A 8A F4 71 01 00 00 
{92} normal block at 0x00000171F48A1690, 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 0x00000171F489AE30, 16 bytes long.
 Data: <@&#238; &#244;q           > 40 EE 88 F4 71 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000171F488EE40, 40 bytes long.
 Data: <0&#174;&#137;&#244;q     &#138;&#244;q   > 30 AE 89 F4 71 01 00 00 90 16 8A F4 71 01 00 00 
{69} normal block at 0x00000171F489ACF0, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000171F489ACA0, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171F489ADE0, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171F489A8E0, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171F489AA20, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171F489AAC0, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171F489ABB0, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000171F489A4D0, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000171F489AB60, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000171F489B100, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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