Task 38637488

Name tnks2_A14_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND8163_0
Workunit 31585487
Created 29 Apr 2026, 16:50:48 UTC
Sent 29 Apr 2026, 16:50:55 UTC
Report deadline 4 May 2026, 16:50:55 UTC
Received 30 Apr 2026, 3:12:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652297
Run time 3 hours 48 min 53 sec
CPU time 3 hours 48 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,498.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.89 MB
Peak swap size 6.61 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:24:26 (105356): wrapper (7.9.26016): starting
07:24:26 (105356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
07:24:27 (105356): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:24:27 (105356): 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:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
11:11:35 (105356): C:/Windows/system32/cmd.exe exited; CPU time 13733.453125
11:11:35 (105356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 181279117 bytes.
Dumping objects ->
{3835329} normal block at 0x000001381BA5C7A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001381BA5C490, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001381BA5D140, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x000001381BA5CFF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000013819ED48D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x000001381BAA8680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001381BABE790, 102 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) : {3835240} normal block at 0x0000013819ECD740, 8 bytes long.
 Data: <  ' 8   > 00 00 27 1A 38 01 00 00 
{3834589} normal block at 0x000001381BABDEA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000013819ECDBA0, 8 bytes long.
 Data: < &#216;&#235; 8   > 00 D8 EB 19 38 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013819EC20C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013819EBF500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000013819ED5C60, 16 bytes long.
 Data: < e&#237; 8           > 98 65 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013819ED60C0, 16 bytes long.
 Data: <pe&#237; 8           > 70 65 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013819ECF450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000013819ED57B0, 16 bytes long.
 Data: <He&#237; 8           > 48 65 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013819ED5760, 16 bytes long.
 Data: < e&#237; 8           > 20 65 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013819ED5490, 16 bytes long.
 Data: <&#248;d&#237; 8           > F8 64 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013819ED5440, 16 bytes long.
 Data: <&#208;d&#237; 8           > D0 64 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013819ED4A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000013819ED5F30, 16 bytes long.
 Data: <&#184;&#181;&#235; 8           > B8 B5 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013819ECF510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000013819ED54E0, 16 bytes long.
 Data: < &#181;&#235; 8           > 90 B5 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013819ED5710, 16 bytes long.
 Data: <h&#181;&#235; 8           > 68 B5 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013819ED56C0, 16 bytes long.
 Data: <@&#181;&#235; 8           > 40 B5 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013819ED5D00, 16 bytes long.
 Data: < &#181;&#235; 8           > 18 B5 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013819ED61B0, 16 bytes long.
 Data: <&#240;&#180;&#235; 8           > F0 B4 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013819ED5350, 16 bytes long.
 Data: <&#200;&#180;&#235; 8           > C8 B4 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013819ECFD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000013819ED5580, 16 bytes long.
 Data: <&#160;&#180;&#235; 8           > A0 B4 EB 19 38 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013819EBB4A0, 320 bytes long.
 Data: < U&#237; 8   P&#253;&#236; 8   > 80 55 ED 19 38 01 00 00 50 FD EC 19 38 01 00 00 
{278} normal block at 0x0000013819ED53F0, 16 bytes long.
 Data: <&#176;d&#237; 8           > B0 64 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013819ED5300, 16 bytes long.
 Data: < d&#237; 8           > 88 64 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013819ECFC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000013819ED58A0, 16 bytes long.
 Data: <`d&#237; 8           > 60 64 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013819ECF7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000013819ED6070, 16 bytes long.
 Data: <&#168;c&#237; 8           > A8 63 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013819ED5800, 16 bytes long.
 Data: < c&#237; 8           > 80 63 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013819ED5620, 16 bytes long.
 Data: <Xc&#237; 8           > 58 63 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013819ED53A0, 16 bytes long.
 Data: <0c&#237; 8           > 30 63 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013819ED5F80, 16 bytes long.
 Data: < c&#237; 8           > 08 63 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013819ED5BC0, 16 bytes long.
 Data: <&#224;b&#237; 8           > E0 62 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013819ED5FD0, 16 bytes long.
 Data: < G&#237; 8           > 10 47 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013819ED4710, 40 bytes long.
 Data: <&#208;_&#237; 8    &#134;&#170; 8   > D0 5F ED 19 38 01 00 00 80 86 AA 1B 38 01 00 00 
{264} normal block at 0x0000013819ED5E90, 16 bytes long.
 Data: <&#192;b&#237; 8           > C0 62 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013819ED5E40, 16 bytes long.
 Data: < b&#237; 8           > 98 62 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013819ECFAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000013819ED6160, 16 bytes long.
 Data: <pb&#237; 8           > 70 62 ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013819ED6270, 992 bytes long.
 Data: <`a&#237; 8   &#176;&#250;&#236; 8   > 60 61 ED 19 38 01 00 00 B0 FA EC 19 38 01 00 00 
{96} normal block at 0x0000013819ECF990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000013819ECD380, 16 bytes long.
 Data: <PL&#237; 8           > 50 4C ED 19 38 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000013819ED4C50, 40 bytes long.
 Data: < &#211;&#236; 8    &#249;&#236; 8   > 80 D3 EC 19 38 01 00 00 90 F9 EC 19 38 01 00 00 
{73} normal block at 0x0000013819ECDA60, 16 bytes long.
 Data: < &#234;&#244;Z&#247;           > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013819ECDE70, 16 bytes long.
 Data: <@&#233;&#244;Z&#247;           > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013819ECD330, 16 bytes long.
 Data: <&#248;W&#241;Z&#247;           > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013819ECD6F0, 16 bytes long.
 Data: <&#216;W&#241;Z&#247;           > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013819ECD9C0, 16 bytes long.
 Data: <P &#241;Z&#247;           > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013819ECDC90, 16 bytes long.
 Data: <0 &#241;Z&#247;           > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013819ECDDD0, 16 bytes long.
 Data: <&#224; &#241;Z&#247;           > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013819ECD240, 16 bytes long.
 Data: <  &#241;Z&#247;           > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013819ECD2E0, 16 bytes long.
 Data: <p &#241;Z&#247;           > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013819ECDD30, 16 bytes long.
 Data: < &#192;&#239;Z&#247;           > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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