Task 38601335

Name MCL1_A14_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3515_0
Workunit 31555925
Created 9 Apr 2026, 12:42:02 UTC
Sent 9 Apr 2026, 12:42:09 UTC
Report deadline 14 Apr 2026, 12:42:09 UTC
Received 9 Apr 2026, 20:37:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 9 min 21 sec
CPU time 3 hours 26 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.20 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:16:16 (6060): wrapper (7.9.26016): starting
11:16:16 (6060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
11:16:17 (6060): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:16:17 (6060): 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
15:24:51 (6060): C:/Windows/system32/cmd.exe exited; CPU time 12389.468750
15:24:51 (6060): 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: 186918979 bytes.
Dumping objects ->
{3835564} normal block at 0x00000252A7671EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000252A7671A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000252A7671CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000252A7671C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000252A7671BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x00000252A7769040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000252A77F3D40, 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) : {3835475} normal block at 0x00000252A5A5D020, 8 bytes long.
 Data: <  &#159;&#165;R   > 00 00 9F A5 52 02 00 00 
{3834699} normal block at 0x00000252A77F3C10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000252A5A5D340, 8 bytes long.
 Data: < 7 &#167;R   > 90 37 7F A7 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000252A5A50D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000252A5A51780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000252A5A65090, 16 bytes long.
 Data: <&#216;\&#166;&#165;R           > D8 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000252A5A650E0, 16 bytes long.
 Data: <&#176;\&#166;&#165;R           > B0 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252A5A602B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000252A5A648C0, 16 bytes long.
 Data: < \&#166;&#165;R           > 88 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252A5A64C30, 16 bytes long.
 Data: <`\&#166;&#165;R           > 60 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000252A5A654F0, 16 bytes long.
 Data: <8\&#166;&#165;R           > 38 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000252A5A64E10, 16 bytes long.
 Data: < \&#166;&#165;R           > 10 5C A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000252A5A4C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000252A5A64EB0, 16 bytes long.
 Data: <  &#166;&#165;R           > 98 01 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000252A5A60550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000252A5A64870, 16 bytes long.
 Data: <p &#166;&#165;R           > 70 01 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000252A5A64730, 16 bytes long.
 Data: <H &#166;&#165;R           > 48 01 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000252A5A64FA0, 16 bytes long.
 Data: <  &#166;&#165;R           > 20 01 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000252A5A64B40, 16 bytes long.
 Data: <&#248; &#166;&#165;R           > F8 00 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000252A5A64FF0, 16 bytes long.
 Data: <&#208; &#166;&#165;R           > D0 00 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000252A5A646E0, 16 bytes long.
 Data: <&#168; &#166;&#165;R           > A8 00 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000252A5A60F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000252A5A654A0, 16 bytes long.
 Data: <  &#166;&#165;R           > 80 00 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252A5A60080, 320 bytes long.
 Data: <&#160;T&#166;&#165;R   p &#166;&#165;R   > A0 54 A6 A5 52 02 00 00 70 0F A6 A5 52 02 00 00 
{271} normal block at 0x00000252A5A652C0, 16 bytes long.
 Data: <&#240;[&#166;&#165;R           > F0 5B A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000252A5A65450, 16 bytes long.
 Data: <&#200;[&#166;&#165;R           > C8 5B A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252A5A60A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000252A5A64690, 16 bytes long.
 Data: <&#160;[&#166;&#165;R           > A0 5B A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252A5A60D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000252A5A64820, 16 bytes long.
 Data: <&#232;Z&#166;&#165;R           > E8 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000252A5A64640, 16 bytes long.
 Data: <&#192;Z&#166;&#165;R           > C0 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252A5A647D0, 16 bytes long.
 Data: < Z&#166;&#165;R           > 98 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000252A5A65270, 16 bytes long.
 Data: <pZ&#166;&#165;R           > 70 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000252A5A653B0, 16 bytes long.
 Data: <HZ&#166;&#165;R           > 48 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000252A5A64DC0, 16 bytes long.
 Data: < Z&#166;&#165;R           > 20 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000252A5A65310, 16 bytes long.
 Data: <p&#224;&#164;&#165;R           > 70 E0 A4 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000252A5A4E070, 40 bytes long.
 Data: < S&#166;&#165;R   @ v&#167;R   > 10 53 A6 A5 52 02 00 00 40 90 76 A7 52 02 00 00 
{257} normal block at 0x00000252A5A65360, 16 bytes long.
 Data: < Z&#166;&#165;R           > 00 5A A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000252A5A64AF0, 16 bytes long.
 Data: <&#216;Y&#166;&#165;R           > D8 59 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000252A5A60AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000252A5A64F50, 16 bytes long.
 Data: <&#176;Y&#166;&#165;R           > B0 59 A6 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000252A5A659B0, 992 bytes long.
 Data: <PO&#166;&#165;R   &#240; &#166;&#165;R   > 50 4F A6 A5 52 02 00 00 F0 0A A6 A5 52 02 00 00 
{89} normal block at 0x00000252A5A60730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000252A5A5D610, 16 bytes long.
 Data: <&#208;&#173;&#164;&#165;R           > D0 AD A4 A5 52 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000252A5A4ADD0, 40 bytes long.
 Data: < &#214;&#165;&#165;R   0 &#166;&#165;R   > 10 D6 A5 A5 52 02 00 00 30 07 A6 A5 52 02 00 00 
{66} normal block at 0x00000252A5A5D200, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000252A5A5D1B0, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000252A5A5CF30, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000252A5A5D070, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000252A5A5D2F0, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000252A5A5CF80, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000252A5A5D3E0, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000252A5A5D7A0, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000252A5A5CFD0, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000252A5A5CDF0, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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