Task 38611770

Name tnks2_A15_A17_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND9585_0
Workunit 31564459
Created 15 Apr 2026, 23:15:23 UTC
Sent 15 Apr 2026, 23:15:26 UTC
Report deadline 20 Apr 2026, 23:15:26 UTC
Received 16 Apr 2026, 16:14:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 3 hours 43 min 54 sec
CPU time 3 hours 24 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 601.56 MB
Peak swap size 12.84 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:30:50 (27176): wrapper (7.9.26016): starting
14:30:50 (27176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
14:30:51 (27176): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:30:51 (27176): 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\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:\Boinc\004\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
18:14:19 (27176): C:/Windows/system32/cmd.exe exited; CPU time 12245.640625
18:14:19 (27176): 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: 430368597 bytes.
Dumping objects ->
{3835554} normal block at 0x00000296C5210490, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x00000296C70961B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x00000296C7095370, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835521} normal block at 0x00000296C7096810, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x00000296C7096930, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x00000296C5210730, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x00000296C527A3D0, 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) : {3835464} normal block at 0x00000296C520D160, 8 bytes long.
 Data: <   &#197;&#150;   > 00 00 81 C5 96 02 00 00 
{3834689} normal block at 0x00000296C527A710, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000296C520D980, 8 bytes long.
 Data: < &#215; &#197;&#150;   > 80 D7 1F C5 96 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000296C5200B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000296C5201D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000296C5215800, 16 bytes long.
 Data: <8f!&#197;&#150;           > 38 66 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000296C5215C60, 16 bytes long.
 Data: < f!&#197;&#150;           > 10 66 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000296C5210BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000296C5215EE0, 16 bytes long.
 Data: <&#232;e!&#197;&#150;           > E8 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000296C52155D0, 16 bytes long.
 Data: <&#192;e!&#197;&#150;           > C0 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000296C5215DA0, 16 bytes long.
 Data: < e!&#197;&#150;           > 98 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000296C5216020, 16 bytes long.
 Data: <pe!&#197;&#150;           > 70 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000296C5210340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000296C5215B20, 16 bytes long.
 Data: <&#184;  &#197;&#150;           > B8 07 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000296C5211600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000296C5215E90, 16 bytes long.
 Data: <   &#197;&#150;           > 90 07 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000296C52158A0, 16 bytes long.
 Data: <h  &#197;&#150;           > 68 07 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000296C5216070, 16 bytes long.
 Data: <@  &#197;&#150;           > 40 07 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000296C5216250, 16 bytes long.
 Data: <   &#197;&#150;           > 18 07 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000296C5215F30, 16 bytes long.
 Data: <&#240;  &#197;&#150;           > F0 06 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000296C5215580, 16 bytes long.
 Data: <&#200;  &#197;&#150;           > C8 06 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000296C5211900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000296C52154E0, 16 bytes long.
 Data: <&#160;  &#197;&#150;           > A0 06 20 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000296C52006A0, 320 bytes long.
 Data: <&#224;T!&#197;&#150;     !&#197;&#150;   > E0 54 21 C5 96 02 00 00 00 19 21 C5 96 02 00 00 
{276} normal block at 0x00000296C5215E40, 16 bytes long.
 Data: <Pe!&#197;&#150;           > 50 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000296C5215DF0, 16 bytes long.
 Data: <(e!&#197;&#150;           > 28 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000296C52110C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000296C5215490, 16 bytes long.
 Data: < e!&#197;&#150;           > 00 65 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000296C5211540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000296C5215AD0, 16 bytes long.
 Data: <Hd!&#197;&#150;           > 48 64 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000296C5215440, 16 bytes long.
 Data: < d!&#197;&#150;           > 20 64 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000296C5215C10, 16 bytes long.
 Data: <&#248;c!&#197;&#150;           > F8 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000296C52153F0, 16 bytes long.
 Data: <&#208;c!&#197;&#150;           > D0 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000296C5215F80, 16 bytes long.
 Data: <&#168;c!&#197;&#150;           > A8 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000296C5215710, 16 bytes long.
 Data: < c!&#197;&#150;           > 80 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000296C5216200, 16 bytes long.
 Data: <&#176; !&#197;&#150;           > B0 03 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000296C52103B0, 40 bytes long.
 Data: < b!&#197;&#150;   0 !&#197;&#150;   > 00 62 21 C5 96 02 00 00 30 07 21 C5 96 02 00 00 
{262} normal block at 0x00000296C5215BC0, 16 bytes long.
 Data: <`c!&#197;&#150;           > 60 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000296C5215A80, 16 bytes long.
 Data: <8c!&#197;&#150;           > 38 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000296C5210EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000296C5215850, 16 bytes long.
 Data: < c!&#197;&#150;           > 10 63 21 C5 96 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000296C5216310, 992 bytes long.
 Data: <PX!&#197;&#150;   &#224; !&#197;&#150;   > 50 58 21 C5 96 02 00 00 E0 0E 21 C5 96 02 00 00 
{94} normal block at 0x00000296C5211720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000296C520D570, 16 bytes long.
 Data: <p&#229; &#197;&#150;           > 70 E5 1F C5 96 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000296C51FE570, 40 bytes long.
 Data: <p&#213; &#197;&#150;     !&#197;&#150;   > 70 D5 20 C5 96 02 00 00 20 17 21 C5 96 02 00 00 
{71} normal block at 0x00000296C520D390, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000296C520D840, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000296C520D3E0, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000296C520D930, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000296C520D070, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000296C520D700, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000296C520D340, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000296C520D7A0, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000296C520D2F0, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000296C520D4D0, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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