Task 38605672

Name tnks2_A21_A15_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND5720_0
Workunit 31559512
Created 13 Apr 2026, 23:55:24 UTC
Sent 13 Apr 2026, 23:55:34 UTC
Report deadline 18 Apr 2026, 23:55:34 UTC
Received 14 Apr 2026, 19:52:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 49 min 21 sec
CPU time 2 hours 49 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 574.89 MB
Peak swap size 9.66 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:05:48 (27136): wrapper (7.9.26016): starting
19:05:48 (27136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
19:05:49 (27136): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:05:49 (27136): 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
21:52:09 (27136): C:/Windows/system32/cmd.exe exited; CPU time 10160.984375
21:52:09 (27136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 153161241 bytes.
Dumping objects ->
{3835531} normal block at 0x000002289D997900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000002289D997820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000002289D9979E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000002289D9981C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000002289BB80660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000002289D9A4620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x000002289BB7D280, 8 bytes long.
 Data: <   &#156;(   > 00 00 10 9C 28 02 00 00 
{3833967} normal block at 0x000002289BB7D8C0, 8 bytes long.
 Data: <`&#220;&#155; (   > 60 DC 9B 9D 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002289BB71750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002289BB71F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002289BB86290, 16 bytes long.
 Data: <hg&#184;&#155;(           > 68 67 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002289BB86240, 16 bytes long.
 Data: <@g&#184;&#155;(           > 40 67 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002289BB81910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002289BB861F0, 16 bytes long.
 Data: < g&#184;&#155;(           > 18 67 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002289BB860B0, 16 bytes long.
 Data: <&#240;f&#184;&#155;(           > F0 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002289BB85840, 16 bytes long.
 Data: <&#200;f&#184;&#155;(           > C8 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002289BB855C0, 16 bytes long.
 Data: <&#160;f&#184;&#155;(           > A0 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002289BB804A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002289BB85BB0, 16 bytes long.
 Data: <(&#255;&#182;&#155;(           > 28 FF B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002289BB810D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002289BB85B60, 16 bytes long.
 Data: < &#255;&#182;&#155;(           > 00 FF B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002289BB857A0, 16 bytes long.
 Data: <&#216;&#254;&#182;&#155;(           > D8 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002289BB85A20, 16 bytes long.
 Data: <&#176;&#254;&#182;&#155;(           > B0 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002289BB85F70, 16 bytes long.
 Data: < &#254;&#182;&#155;(           > 88 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002289BB856B0, 16 bytes long.
 Data: <`&#254;&#182;&#155;(           > 60 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002289BB85C00, 16 bytes long.
 Data: <8&#254;&#182;&#155;(           > 38 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002289BB813D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002289BB85660, 16 bytes long.
 Data: < &#254;&#182;&#155;(           > 10 FE B6 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002289BB6FE10, 320 bytes long.
 Data: <`V&#184;&#155;(   &#208; &#184;&#155;(   > 60 56 B8 9B 28 02 00 00 D0 13 B8 9B 28 02 00 00 
{279} normal block at 0x000002289BB85E30, 16 bytes long.
 Data: < f&#184;&#155;(           > 80 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002289BB863D0, 16 bytes long.
 Data: <Xf&#184;&#155;(           > 58 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002289BB81010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002289BB85570, 16 bytes long.
 Data: <0f&#184;&#155;(           > 30 66 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002289BB812B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002289BB85520, 16 bytes long.
 Data: <xe&#184;&#155;(           > 78 65 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002289BB85610, 16 bytes long.
 Data: <Pe&#184;&#155;(           > 50 65 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002289BB859D0, 16 bytes long.
 Data: <(e&#184;&#155;(           > 28 65 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002289BB86060, 16 bytes long.
 Data: < e&#184;&#155;(           > 00 65 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002289BB854D0, 16 bytes long.
 Data: <&#216;d&#184;&#155;(           > D8 64 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002289BB85A70, 16 bytes long.
 Data: <&#176;d&#184;&#155;(           > B0 64 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002289BB861A0, 16 bytes long.
 Data: <&#176; &#184;&#155;(           > B0 07 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002289BB807B0, 40 bytes long.
 Data: <&#160;a&#184;&#155;(    F&#154; (   > A0 61 B8 9B 28 02 00 00 20 46 9A 9D 28 02 00 00 
{265} normal block at 0x000002289BB85980, 16 bytes long.
 Data: < d&#184;&#155;(           > 90 64 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002289BB85F20, 16 bytes long.
 Data: <hd&#184;&#155;(           > 68 64 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002289BB80D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002289BB86100, 16 bytes long.
 Data: <@d&#184;&#155;(           > 40 64 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002289BB86440, 992 bytes long.
 Data: < a&#184;&#155;(   p &#184;&#155;(   > 00 61 B8 9B 28 02 00 00 70 0D B8 9B 28 02 00 00 
{97} normal block at 0x000002289BB80FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002289BB7D500, 16 bytes long.
 Data: <0 &#184;&#155;(           > 30 04 B8 9B 28 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002289BB80430, 40 bytes long.
 Data: < &#213;&#183;&#155;(   &#176; &#184;&#155;(   > 00 D5 B7 9B 28 02 00 00 B0 0F B8 9B 28 02 00 00 
{74} normal block at 0x000002289BB7DEB0, 16 bytes long.
 Data: < &#234;Y&#248;&#247;           > 80 EA 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002289BB7D5F0, 16 bytes long.
 Data: <@&#233;Y&#248;&#247;           > 40 E9 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002289BB7DA50, 16 bytes long.
 Data: <&#248;WV&#248;&#247;           > F8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002289BB7DF50, 16 bytes long.
 Data: <&#216;WV&#248;&#247;           > D8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002289BB7D320, 16 bytes long.
 Data: <P V&#248;&#247;           > 50 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002289BB7D140, 16 bytes long.
 Data: <0 V&#248;&#247;           > 30 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002289BB7DBE0, 16 bytes long.
 Data: <&#224; V&#248;&#247;           > E0 02 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002289BB7D0F0, 16 bytes long.
 Data: <  V&#248;&#247;           > 10 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002289BB7D230, 16 bytes long.
 Data: <p V&#248;&#247;           > 70 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002289BB7D5A0, 16 bytes long.
 Data: < &#192;T&#248;&#247;           > 18 C0 54 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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