Task 38642151

Name shp2_A11_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND8163_3
Workunit 31585678
Created 5 May 2026, 6:35:26 UTC
Sent 5 May 2026, 6:35:29 UTC
Report deadline 10 May 2026, 6:35:29 UTC
Received 6 May 2026, 17:01:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 14 hours 0 min 12 sec
CPU time 14 hours 0 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 877.89 MB
Peak swap size 5.66 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:42:27 (30736): wrapper (7.9.26016): starting
08:42:27 (30736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
08:42:30 (30736): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:42:30 (30736): 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
23:04:07 (30736): C:/Windows/system32/cmd.exe exited; CPU time 50412.015625
23:04:07 (30736): 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: 854659614 bytes.
Dumping objects ->
{3835279} normal block at 0x0000023EDA7A1020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000023EDA7A0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000023EDA7A0D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000023EDA7A0990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000023EDA7A0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000023EDA9157C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000023EDA92A520, 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) : {3835190} normal block at 0x0000023ED8CE7A80, 8 bytes long.
 Data: <  {&#218;>   > 00 00 7B DA 3E 02 00 00 
{3834561} normal block at 0x0000023EDA92A7A0, 85 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 0x0000023ED8CE8070, 8 bytes long.
 Data: <&#160;)&#154;&#218;>   > A0 29 9A DA 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023ED8CF2360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023ED8CDD360, 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 0x0000023ED8CF3DA0, 16 bytes long.
 Data: <XD&#207;&#216;>           > 58 44 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023ED8CF3D50, 16 bytes long.
 Data: <0D&#207;&#216;>           > 30 44 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023ED8CEDC30, 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 0x0000023ED8CF3CB0, 16 bytes long.
 Data: < D&#207;&#216;>           > 08 44 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023ED8CF3B20, 16 bytes long.
 Data: <&#224;C&#207;&#216;>           > E0 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023ED8CF3A80, 16 bytes long.
 Data: <&#184;C&#207;&#216;>           > B8 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023ED8CF3A30, 16 bytes long.
 Data: < C&#207;&#216;>           > 90 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023ED8CEC6F0, 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 0x0000023ED8CF39E0, 16 bytes long.
 Data: < ]&#205;&#216;>           > 98 5D CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023ED8CEE3B0, 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 0x0000023ED8CF3580, 16 bytes long.
 Data: <p]&#205;&#216;>           > 70 5D CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023ED8CF3990, 16 bytes long.
 Data: <H]&#205;&#216;>           > 48 5D CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023ED8CF31C0, 16 bytes long.
 Data: < ]&#205;&#216;>           > 20 5D CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023ED8CF3940, 16 bytes long.
 Data: <&#248;\&#205;&#216;>           > F8 5C CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023ED8CF34E0, 16 bytes long.
 Data: <&#208;\&#205;&#216;>           > D0 5C CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023ED8CF3C60, 16 bytes long.
 Data: <&#168;\&#205;&#216;>           > A8 5C CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023ED8CEE710, 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 0x0000023ED8CF3B70, 16 bytes long.
 Data: < \&#205;&#216;>           > 80 5C CD D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023ED8CD5C80, 320 bytes long.
 Data: <p;&#207;&#216;>    &#231;&#206;&#216;>   > 70 3B CF D8 3E 02 00 00 10 E7 CE D8 3E 02 00 00 
{271} normal block at 0x0000023ED8CF3D00, 16 bytes long.
 Data: <pC&#207;&#216;>           > 70 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023ED8CF38F0, 16 bytes long.
 Data: <HC&#207;&#216;>           > 48 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023ED8CEDAB0, 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 0x0000023ED8CF38A0, 16 bytes long.
 Data: < C&#207;&#216;>           > 20 43 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023ED8CEDCF0, 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 0x0000023ED8CF3440, 16 bytes long.
 Data: <hB&#207;&#216;>           > 68 42 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023ED8CF33F0, 16 bytes long.
 Data: <@B&#207;&#216;>           > 40 42 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023ED8CF3850, 16 bytes long.
 Data: < B&#207;&#216;>           > 18 42 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023ED8CF4020, 16 bytes long.
 Data: <&#240;A&#207;&#216;>           > F0 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023ED8CF3AD0, 16 bytes long.
 Data: <&#200;A&#207;&#216;>           > C8 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023ED8CF3FD0, 16 bytes long.
 Data: <&#160;A&#207;&#216;>           > A0 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023ED8CF33A0, 16 bytes long.
 Data: <&#192;&#196;&#206;&#216;>           > C0 C4 CE D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023ED8CEC4C0, 40 bytes long.
 Data: <&#160;3&#207;&#216;>   &#192;W&#145;&#218;>   > A0 33 CF D8 3E 02 00 00 C0 57 91 DA 3E 02 00 00 
{257} normal block at 0x0000023ED8CF3620, 16 bytes long.
 Data: < A&#207;&#216;>           > 80 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023ED8CF3C10, 16 bytes long.
 Data: <XA&#207;&#216;>           > 58 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023ED8CEDF30, 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 0x0000023ED8CF3800, 16 bytes long.
 Data: <0A&#207;&#216;>           > 30 41 CF D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023ED8CF4130, 992 bytes long.
 Data: < 8&#207;&#216;>   0&#223;&#206;&#216;>   > 00 38 CF D8 3E 02 00 00 30 DF CE D8 3E 02 00 00 
{89} normal block at 0x0000023ED8CEE230, 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 0x0000023ED8CE7530, 16 bytes long.
 Data: < &#198;&#206;&#216;>           > 80 C6 CE D8 3E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000023ED8CEC680, 40 bytes long.
 Data: <0u&#206;&#216;>   0&#226;&#206;&#216;>   > 30 75 CE D8 3E 02 00 00 30 E2 CE D8 3E 02 00 00 
{66} normal block at 0x0000023ED8CE77B0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023ED8CE8020, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023ED8CE8110, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023ED8CE7F30, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023ED8CE7490, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023ED8CE74E0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023ED8CE7710, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023ED8CE7C10, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023ED8CE78F0, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023ED8CE7DF0, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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