Task 38623000

Name tnks2_A05_A13_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND8440_1
Workunit 31573675
Created 21 Apr 2026, 3:37:05 UTC
Sent 21 Apr 2026, 3:37:13 UTC
Report deadline 26 Apr 2026, 3:37:13 UTC
Received 21 Apr 2026, 6:33:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 2 hours 56 min 36 sec
CPU time 2 hours 57 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 576.06 MB
Peak swap size 12.99 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:39:16 (29748): wrapper (7.9.26016): starting
04:39:16 (29748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
04:39:17 (29748): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:39:17 (29748): 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 'D:\Boinc\data\slots\32\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 'D:\Boinc\data\slots\32\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
07:33:23 (29748): C:/Windows/system32/cmd.exe exited; CPU time 10642.703125
07:33:23 (29748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 233415072 bytes.
Dumping objects ->
{3835275} normal block at 0x0000015F7F224C40, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835264} normal block at 0x0000015F7FC2F690, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835253} normal block at 0x0000015F7FC30950, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835242} normal block at 0x0000015F7FC2FCF0, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835231} normal block at 0x0000015F7FC2F990, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835200} normal block at 0x0000015F7F224FC0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835189} normal block at 0x0000015F7FBFBCC0, 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) : {3835186} normal block at 0x0000015F7F21D9E0, 8 bytes long.
 Data: <  _ _   > 00 00 5F 7F 5F 01 00 00 
{3834563} normal block at 0x0000015F7FBFD020, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000015F7F21D8F0, 8 bytes long.
 Data: < &#215;  _   > 10 D7 20 7F 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015F7F211000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015F7F211BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000015F7F2257F0, 16 bytes long.
 Data: <&#184;g" _           > B8 67 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015F7F2255C0, 16 bytes long.
 Data: < g" _           > 90 67 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015F7F221720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000015F7F225AC0, 16 bytes long.
 Data: <hg" _           > 68 67 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015F7F225930, 16 bytes long.
 Data: <@g" _           > 40 67 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015F7F226240, 16 bytes long.
 Data: < g" _           > 18 67 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015F7F2261F0, 16 bytes long.
 Data: <&#240;f" _           > F0 66 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F7F224A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000015F7F225570, 16 bytes long.
 Data: <H ! _           > 48 07 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015F7F221660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000015F7F2261A0, 16 bytes long.
 Data: <  ! _           > 20 07 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015F7F226100, 16 bytes long.
 Data: <&#248; ! _           > F8 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015F7F225890, 16 bytes long.
 Data: <&#208; ! _           > D0 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015F7F2259D0, 16 bytes long.
 Data: <&#168; ! _           > A8 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F7F2257A0, 16 bytes long.
 Data: <  ! _           > 80 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015F7F226380, 16 bytes long.
 Data: <X ! _           > 58 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015F7F221420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000015F7F225FC0, 16 bytes long.
 Data: <0 ! _           > 30 06 21 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015F7F210630, 320 bytes long.
 Data: <&#192;_" _     " _   > C0 5F 22 7F 5F 01 00 00 20 14 22 7F 5F 01 00 00 
{274} normal block at 0x0000015F7F225520, 16 bytes long.
 Data: <&#208;f" _           > D0 66 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015F7F225F20, 16 bytes long.
 Data: <&#168;f" _           > A8 66 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015F7F2213C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000015F7F225A70, 16 bytes long.
 Data: < f" _           > 80 66 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015F7F220D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000015F7F2260B0, 16 bytes long.
 Data: <&#200;e" _           > C8 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015F7F226060, 16 bytes long.
 Data: <&#160;e" _           > A0 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015F7F225ED0, 16 bytes long.
 Data: <xe" _           > 78 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015F7F226010, 16 bytes long.
 Data: <Pe" _           > 50 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015F7F225610, 16 bytes long.
 Data: <(e" _           > 28 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F7F225C00, 16 bytes long.
 Data: < e" _           > 00 65 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015F7F225980, 16 bytes long.
 Data: < J" _           > 80 4A 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015F7F224A80, 40 bytes long.
 Data: < Y" _   &#192;O" _   > 80 59 22 7F 5F 01 00 00 C0 4F 22 7F 5F 01 00 00 
{260} normal block at 0x0000015F7F225BB0, 16 bytes long.
 Data: <&#224;d" _           > E0 64 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015F7F225D40, 16 bytes long.
 Data: <&#184;d" _           > B8 64 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015F7F220CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000015F7F226420, 16 bytes long.
 Data: < d" _           > 90 64 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015F7F226490, 992 bytes long.
 Data: < d" _   &#160; " _   > 20 64 22 7F 5F 01 00 00 A0 0C 22 7F 5F 01 00 00 
{92} normal block at 0x0000015F7F2212A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000015F7F21D530, 16 bytes long.
 Data: <&#160; " _           > A0 08 22 7F 5F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015F7F2208A0, 40 bytes long.
 Data: <0&#213;! _   &#160; " _   > 30 D5 21 7F 5F 01 00 00 A0 12 22 7F 5F 01 00 00 
{69} normal block at 0x0000015F7F21D940, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015F7F21D8A0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015F7F21D990, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F7F21DDF0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015F7F21D800, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015F7F21D300, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015F7F21DD00, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015F7F21D710, 16 bytes long.
 Data: <    &#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015F7F21D350, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015F7F21DAD0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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