Task 38599363

Name BACE_A05_A35_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3099_0
Workunit 31554293
Created 8 Apr 2026, 17:14:48 UTC
Sent 8 Apr 2026, 17:14:49 UTC
Report deadline 13 Apr 2026, 17:14:49 UTC
Received 9 Apr 2026, 2:20:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621752
Run time 3 hours 31 min 36 sec
CPU time 3 hours 3 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 6.26 GB
Peak swap size 6.82 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:47:39 (148896): wrapper (7.9.26016): starting
00:47:39 (148896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
run.bat
run.sh
00:47:42 (148896): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:47:42 (148896): 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\BOINC\slots\2\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\BOINC\slots\2\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
04:19:13 (148896): C:/Windows/system32/cmd.exe exited; CPU time 11016.453125
04:19:13 (148896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 279455567 bytes.
Dumping objects ->
{3835647} normal block at 0x0000023CD40BCD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000023CD245B400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835625} normal block at 0x0000023CD245B010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835614} normal block at 0x0000023CD245ADE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x0000023CD245B6A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835572} normal block at 0x0000023CD40BD790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x0000023CD2490340, 140 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) : {3835558} normal block at 0x0000023CD242F4B0, 8 bytes long.
 Data: <  y&#210;<   > 00 00 79 D2 3C 02 00 00 
{3834744} normal block at 0x0000023CD2490750, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x0000023CD242ED80, 8 bytes long.
 Data: <&#208;&#231;P&#210;<   > D0 E7 50 D2 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023CD24212C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023CD2422220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000023CD2438690, 16 bytes long.
 Data: <&#200;&#138;C&#210;<           > C8 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023CD2437880, 16 bytes long.
 Data: <&#160;&#138;C&#210;<           > A0 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023CD2431050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000023CD2437E70, 16 bytes long.
 Data: <x&#138;C&#210;<           > 78 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023CD2437BF0, 16 bytes long.
 Data: <P&#138;C&#210;<           > 50 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023CD2437A10, 16 bytes long.
 Data: <(&#138;C&#210;<           > 28 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023CD24382D0, 16 bytes long.
 Data: < &#138;C&#210;<           > 00 8A 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023CD24365B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000023CD2437920, 16 bytes long.
 Data: <( B&#210;<           > 28 07 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023CD24314D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000023CD24380A0, 16 bytes long.
 Data: <  B&#210;<           > 00 07 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023CD2438050, 16 bytes long.
 Data: <&#216; B&#210;<           > D8 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023CD2438000, 16 bytes long.
 Data: <&#176; B&#210;<           > B0 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023CD2437FB0, 16 bytes long.
 Data: <  B&#210;<           > 88 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CD2437F10, 16 bytes long.
 Data: <` B&#210;<           > 60 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023CD2437BA0, 16 bytes long.
 Data: <8 B&#210;<           > 38 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023CD2431BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000023CD2437B00, 16 bytes long.
 Data: <  B&#210;<           > 10 06 42 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CD2420610, 320 bytes long.
 Data: < {C&#210;<   &#240; C&#210;<   > 00 7B 43 D2 3C 02 00 00 F0 1B 43 D2 3C 02 00 00 
{282} normal block at 0x0000023CD24384B0, 16 bytes long.
 Data: <&#224;&#137;C&#210;<           > E0 89 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023CD2437AB0, 16 bytes long.
 Data: <&#184;&#137;C&#210;<           > B8 89 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CD24319B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000023CD24381E0, 16 bytes long.
 Data: < &#137;C&#210;<           > 90 89 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023CD2431CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000023CD2437F60, 16 bytes long.
 Data: <&#216; C&#210;<           > D8 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023CD2437B50, 16 bytes long.
 Data: <&#176; C&#210;<           > B0 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CD2438640, 16 bytes long.
 Data: <  C&#210;<           > 88 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CD2437E20, 16 bytes long.
 Data: <` C&#210;<           > 60 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CD2438190, 16 bytes long.
 Data: <8 C&#210;<           > 38 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CD2438410, 16 bytes long.
 Data: <  C&#210;<           > 10 88 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CD2438280, 16 bytes long.
 Data: <`dC&#210;<           > 60 64 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023CD2436460, 40 bytes long.
 Data: < &#130;C&#210;<    &#215; &#212;<   > 80 82 43 D2 3C 02 00 00 90 D7 0B D4 3C 02 00 00 
{268} normal block at 0x0000023CD24385F0, 16 bytes long.
 Data: <&#240;&#135;C&#210;<           > F0 87 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023CD2438140, 16 bytes long.
 Data: <&#200;&#135;C&#210;<           > C8 87 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023CD2431830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000023CD2437DD0, 16 bytes long.
 Data: <&#160;&#135;C&#210;<           > A0 87 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023CD24387A0, 992 bytes long.
 Data: <&#208;}C&#210;<   0 C&#210;<   > D0 7D 43 D2 3C 02 00 00 30 18 43 D2 3C 02 00 00 
{100} normal block at 0x0000023CD24318F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000023CD242F640, 16 bytes long.
 Data: <p`C&#210;<           > 70 60 43 D2 3C 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000023CD2436070, 40 bytes long.
 Data: <@&#246;B&#210;<   &#240; C&#210;<   > 40 F6 42 D2 3C 02 00 00 F0 18 43 D2 3C 02 00 00 
{77} normal block at 0x0000023CD242F1E0, 16 bytes long.
 Data: < &#234;&#198;	&#246;           > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023CD242F460, 16 bytes long.
 Data: <@&#233;&#198;	&#246;           > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023CD242F410, 16 bytes long.
 Data: <&#248;W&#195;	&#246;           > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023CD242F3C0, 16 bytes long.
 Data: <&#216;W&#195;	&#246;           > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023CD242F320, 16 bytes long.
 Data: <P &#195;	&#246;           > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023CD242F000, 16 bytes long.
 Data: <0 &#195;	&#246;           > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023CD242F7D0, 16 bytes long.
 Data: <&#224; &#195;	&#246;           > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023CD242EF10, 16 bytes long.
 Data: <  &#195;	&#246;           > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023CD242F8C0, 16 bytes long.
 Data: <p &#195;	&#246;           > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023CD242EEC0, 16 bytes long.
 Data: < &#192;&#193;	&#246;           > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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