Task 38636199

Name shp2_A11_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND8163_0
Workunit 31584482
Created 29 Apr 2026, 0:51:20 UTC
Sent 29 Apr 2026, 0:51:34 UTC
Report deadline 4 May 2026, 0:51:34 UTC
Received 29 Apr 2026, 19:54:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 6 hours 48 min 17 sec
CPU time 6 hours 48 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 836.71 MB
Peak swap size 13.36 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:15:14 (14996): wrapper (7.9.26016): starting
14:15:14 (14996): 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
14:15:16 (14996): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:15:16 (14996): 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:\Boinc\004\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:\Boinc\004\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
21:50:24 (14996): C:/Windows/system32/cmd.exe exited; CPU time 24497.921875
21:50:24 (14996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 854849061 bytes.
Dumping objects ->
{3835556} normal block at 0x0000018E05BE4840, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x0000018E0794F850, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000018E07950090, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000018E07950390, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000018E0794F370, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000018E05BE4C30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000018E05C4A450, 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) : {3835467} normal block at 0x0000018E05BDD420, 8 bytes long.
 Data: <  &#185; &#142;   > 00 00 B9 05 8E 01 00 00 
{3834691} normal block at 0x0000018E05C4AA00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000018E05BDD650, 8 bytes long.
 Data: < &#215;&#188; &#142;   > 10 D7 BC 05 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018E05BD0880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018E05BD1F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018E05BE53A0, 16 bytes long.
 Data: <&#232;e&#190; &#142;           > E8 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018E05BE5850, 16 bytes long.
 Data: <&#192;e&#190; &#142;           > C0 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018E05BE1670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018E05BE5DF0, 16 bytes long.
 Data: < e&#190; &#142;           > 98 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018E05BE5670, 16 bytes long.
 Data: <pe&#190; &#142;           > 70 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E05BE5D00, 16 bytes long.
 Data: <He&#190; &#142;           > 48 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E05BE5620, 16 bytes long.
 Data: < e&#190; &#142;           > 20 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E05BE4A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018E05BE58A0, 16 bytes long.
 Data: <H &#189; &#142;           > 48 07 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018E05BE0A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000018E05BE60C0, 16 bytes long.
 Data: <  &#189; &#142;           > 20 07 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018E05BE5350, 16 bytes long.
 Data: <&#248; &#189; &#142;           > F8 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E05BE5300, 16 bytes long.
 Data: <&#208; &#189; &#142;           > D0 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E05BE61B0, 16 bytes long.
 Data: <&#168; &#189; &#142;           > A8 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E05BE5440, 16 bytes long.
 Data: <  &#189; &#142;           > 80 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E05BE5990, 16 bytes long.
 Data: <X &#189; &#142;           > 58 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E05BE0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018E05BE6200, 16 bytes long.
 Data: <0 &#189; &#142;           > 30 06 BD 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018E05BD0630, 320 bytes long.
 Data: < b&#190; &#142;   &#240; &#190; &#142;   > 00 62 BE 05 8E 01 00 00 F0 0E BE 05 8E 01 00 00 
{277} normal block at 0x0000018E05BE5FD0, 16 bytes long.
 Data: < e&#190; &#142;           > 00 65 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018E05BE6160, 16 bytes long.
 Data: <&#216;d&#190; &#142;           > D8 64 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E05BE08F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018E05BE5CB0, 16 bytes long.
 Data: <&#176;d&#190; &#142;           > B0 64 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018E05BE0F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018E05BE5580, 16 bytes long.
 Data: <&#248;c&#190; &#142;           > F8 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018E05BE5A30, 16 bytes long.
 Data: <&#208;c&#190; &#142;           > D0 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E05BE5AD0, 16 bytes long.
 Data: <&#168;c&#190; &#142;           > A8 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E05BE5F30, 16 bytes long.
 Data: < c&#190; &#142;           > 80 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E05BE5530, 16 bytes long.
 Data: <Xc&#190; &#142;           > 58 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E05BE5490, 16 bytes long.
 Data: <0c&#190; &#142;           > 30 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018E05BE5E90, 16 bytes long.
 Data: < M&#190; &#142;           > 10 4D BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E05BE4D10, 40 bytes long.
 Data: < ^&#190; &#142;   0L&#190; &#142;   > 90 5E BE 05 8E 01 00 00 30 4C BE 05 8E 01 00 00 
{263} normal block at 0x0000018E05BE53F0, 16 bytes long.
 Data: < c&#190; &#142;           > 10 63 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E05BE54E0, 16 bytes long.
 Data: <&#232;b&#190; &#142;           > E8 62 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E05BE12B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000018E05BE55D0, 16 bytes long.
 Data: <&#192;b&#190; &#142;           > C0 62 BE 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018E05BE62C0, 992 bytes long.
 Data: <&#208;U&#190; &#142;   &#176; &#190; &#142;   > D0 55 BE 05 8E 01 00 00 B0 12 BE 05 8E 01 00 00 
{95} normal block at 0x0000018E05BE0E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000018E05BDD740, 16 bytes long.
 Data: < &#228;&#188; &#142;           > 90 E4 BC 05 8E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018E05BCE490, 40 bytes long.
 Data: <@&#215;&#189; &#142;   0 &#190; &#142;   > 40 D7 BD 05 8E 01 00 00 30 0E BE 05 8E 01 00 00 
{72} normal block at 0x0000018E05BDD240, 16 bytes long.
 Data: < &#234;0&#188;&#247;           > 80 EA 30 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018E05BDDC40, 16 bytes long.
 Data: <@&#233;0&#188;&#247;           > 40 E9 30 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018E05BDD880, 16 bytes long.
 Data: <&#248;W-&#188;&#247;           > F8 57 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018E05BDDE20, 16 bytes long.
 Data: <&#216;W-&#188;&#247;           > D8 57 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E05BDCED0, 16 bytes long.
 Data: <P -&#188;&#247;           > 50 04 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E05BDDD80, 16 bytes long.
 Data: <0 -&#188;&#247;           > 30 04 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E05BDD010, 16 bytes long.
 Data: <&#224; -&#188;&#247;           > E0 02 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E05BDD4C0, 16 bytes long.
 Data: <  -&#188;&#247;           > 10 04 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E05BDD5B0, 16 bytes long.
 Data: <p -&#188;&#247;           > 70 04 2D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E05BDDDD0, 16 bytes long.
 Data: < &#192;+&#188;&#247;           > 18 C0 2B BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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