Task 38622464

Name tnks2_A20_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND3766_0
Workunit 31573217
Created 20 Apr 2026, 18:29:14 UTC
Sent 20 Apr 2026, 18:29:17 UTC
Report deadline 25 Apr 2026, 18:29:17 UTC
Received 21 Apr 2026, 1:36:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 44 min 50 sec
CPU time 3 hours 24 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.42 MB
Peak swap size 6.62 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:52:31 (18244): wrapper (7.9.26016): starting
23:52:31 (18244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
23:52:32 (18244): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:52:32 (18244): 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\14\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\14\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
03:36:20 (18244): C:/Windows/system32/cmd.exe exited; CPU time 12252.359375
03:36:20 (18244): 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: 178121163 bytes.
Dumping objects ->
{3835276} normal block at 0x0000028BCB861480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000028BCB861410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000028BCB860AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000028BCB860B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000028BCB860FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000028BCB96E8D0, 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) : {3835188} normal block at 0x0000028BC9E78840, 8 bytes long.
 Data: <  &#229;&#201;&#139;   > 00 00 E5 C9 8B 02 00 00 
{3833947} normal block at 0x0000028BC9E781B0, 8 bytes long.
 Data: <0&#228;&#245;&#201;&#139;   > 30 E4 F5 C9 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000028BC9E83F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028BC9E6CC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000028BC9E850A0, 16 bytes long.
 Data: <&#168;a&#232;&#201;&#139;           > A8 61 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028BC9E85050, 16 bytes long.
 Data: < a&#232;&#201;&#139;           > 80 61 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028BC9E7E950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000028BC9E85000, 16 bytes long.
 Data: <Xa&#232;&#201;&#139;           > 58 61 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028BC9E84FB0, 16 bytes long.
 Data: <0a&#232;&#201;&#139;           > 30 61 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028BC9E84F10, 16 bytes long.
 Data: < a&#232;&#201;&#139;           > 08 61 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028BC9E85910, 16 bytes long.
 Data: <&#224;`&#232;&#201;&#139;           > E0 60 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028BC9E7D370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000028BC9E85C80, 16 bytes long.
 Data: < &#225;&#231;&#201;&#139;           > 88 E1 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028BC9E7F1F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000028BC9E851E0, 16 bytes long.
 Data: <`&#225;&#231;&#201;&#139;           > 60 E1 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028BC9E85370, 16 bytes long.
 Data: <8&#225;&#231;&#201;&#139;           > 38 E1 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028BC9E85280, 16 bytes long.
 Data: < &#225;&#231;&#201;&#139;           > 10 E1 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028BC9E85C30, 16 bytes long.
 Data: <&#232;&#224;&#231;&#201;&#139;           > E8 E0 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028BC9E85230, 16 bytes long.
 Data: <&#192;&#224;&#231;&#201;&#139;           > C0 E0 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028BC9E854B0, 16 bytes long.
 Data: < &#224;&#231;&#201;&#139;           > 98 E0 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028BC9E7E4D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000028BC9E84F60, 16 bytes long.
 Data: <p&#224;&#231;&#201;&#139;           > 70 E0 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028BC9E7E070, 320 bytes long.
 Data: <`O&#232;&#201;&#139;   &#208;&#228;&#231;&#201;&#139;   > 60 4F E8 C9 8B 02 00 00 D0 E4 E7 C9 8B 02 00 00 
{269} normal block at 0x0000028BC9E84EC0, 16 bytes long.
 Data: <&#192;`&#232;&#201;&#139;           > C0 60 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028BC9E85870, 16 bytes long.
 Data: < `&#232;&#201;&#139;           > 98 60 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028BC9E7E830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000028BC9E85820, 16 bytes long.
 Data: <p`&#232;&#201;&#139;           > 70 60 E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028BC9E7F370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000028BC9E85AA0, 16 bytes long.
 Data: <&#184;_&#232;&#201;&#139;           > B8 5F E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028BC9E85E10, 16 bytes long.
 Data: < _&#232;&#201;&#139;           > 90 5F E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028BC9E85BE0, 16 bytes long.
 Data: <h_&#232;&#201;&#139;           > 68 5F E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028BC9E85DC0, 16 bytes long.
 Data: <@_&#232;&#201;&#139;           > 40 5F E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028BC9E85D70, 16 bytes long.
 Data: < _&#232;&#201;&#139;           > 18 5F E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028BC9E85AF0, 16 bytes long.
 Data: <&#240;^&#232;&#201;&#139;           > F0 5E E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028BC9E85A00, 16 bytes long.
 Data: <&#224;&#211;&#231;&#201;&#139;           > E0 D3 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028BC9E7D3E0, 40 bytes long.
 Data: < Z&#232;&#201;&#139;   &#208;&#232;&#150;&#203;&#139;   > 00 5A E8 C9 8B 02 00 00 D0 E8 96 CB 8B 02 00 00 
{255} normal block at 0x0000028BC9E85A50, 16 bytes long.
 Data: <&#208;^&#232;&#201;&#139;           > D0 5E E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028BC9E857D0, 16 bytes long.
 Data: <&#168;^&#232;&#201;&#139;           > A8 5E E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028BC9E7E770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000028BC9E85780, 16 bytes long.
 Data: < ^&#232;&#201;&#139;           > 80 5E E8 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028BC9E85E80, 992 bytes long.
 Data: < W&#232;&#201;&#139;   p&#231;&#231;&#201;&#139;   > 80 57 E8 C9 8B 02 00 00 70 E7 E7 C9 8B 02 00 00 
{87} normal block at 0x0000028BC9E7F130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000028BC9E78520, 16 bytes long.
 Data: < &#210;&#231;&#201;&#139;           > 20 D2 E7 C9 8B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000028BC9E7D220, 40 bytes long.
 Data: < &#133;&#231;&#201;&#139;   0&#241;&#231;&#201;&#139;   > 20 85 E7 C9 8B 02 00 00 30 F1 E7 C9 8B 02 00 00 
{64} normal block at 0x0000028BC9E79010, 16 bytes long.
 Data: < &#234;&#168;P&#247;           > 80 EA A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028BC9E78F20, 16 bytes long.
 Data: <@&#233;&#168;P&#247;           > 40 E9 A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028BC9E78ED0, 16 bytes long.
 Data: <&#248;W&#165;P&#247;           > F8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028BC9E78750, 16 bytes long.
 Data: <&#216;W&#165;P&#247;           > D8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028BC9E78E30, 16 bytes long.
 Data: <P &#165;P&#247;           > 50 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028BC9E782F0, 16 bytes long.
 Data: <0 &#165;P&#247;           > 30 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028BC9E782A0, 16 bytes long.
 Data: <&#224; &#165;P&#247;           > E0 02 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028BC9E78D90, 16 bytes long.
 Data: <  &#165;P&#247;           > 10 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028BC9E78CF0, 16 bytes long.
 Data: <p &#165;P&#247;           > 70 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028BC9E78C50, 16 bytes long.
 Data: < &#192;&#163;P&#247;           > 18 C0 A3 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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