Task 38608916

Name tnks2_A16_A11_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND8623_0
Workunit 31562092
Created 14 Apr 2026, 19:31:04 UTC
Sent 14 Apr 2026, 19:31:20 UTC
Report deadline 19 Apr 2026, 19:31:20 UTC
Received 15 Apr 2026, 7:21:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535175
Run time 6 hours 19 min 26 sec
CPU time 5 hours 43 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,344.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.80 MB
Peak swap size 6.57 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:01:49 (3872): wrapper (7.9.26016): starting
19:01:49 (3872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
19:01:51 (3872): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:01:51 (3872): 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\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 'C:\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
01:19:38 (3872): C:/Windows/system32/cmd.exe exited; CPU time 20635.062500
01:19:38 (3872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 147732929 bytes.
Dumping objects ->
{3835397} normal block at 0x000001FC68442360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001FC684420C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001FC68442DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835364} normal block at 0x000001FC68442D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001FC684422F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835322} normal block at 0x000001FC684EB940, 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) : {3835309} normal block at 0x000001FC66906500, 8 bytes long.
 Data: <  &#139;f&#252;   > 00 00 8B 66 FC 01 00 00 
{3833945} normal block at 0x000001FC66907220, 8 bytes long.
 Data: <`6Dh&#252;   > 60 36 44 68 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FC66910100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC668FAE60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001FC669115F0, 16 bytes long.
 Data: <H7&#145;f&#252;           > 48 37 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC66911320, 16 bytes long.
 Data: < 7&#145;f&#252;           > 20 37 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC6690D480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001FC66911C30, 16 bytes long.
 Data: <&#248;6&#145;f&#252;           > F8 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC66911E60, 16 bytes long.
 Data: <&#208;6&#145;f&#252;           > D0 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC66911F50, 16 bytes long.
 Data: <&#168;6&#145;f&#252;           > A8 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC669112D0, 16 bytes long.
 Data: < 6&#145;f&#252;           > 80 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC6690B7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001FC66911050, 16 bytes long.
 Data: < &#197; f&#252;           > 18 C5 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC6690D240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001FC66911B90, 16 bytes long.
 Data: <&#240;&#196; f&#252;           > F0 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC669115A0, 16 bytes long.
 Data: <&#200;&#196; f&#252;           > C8 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC66911230, 16 bytes long.
 Data: <&#160;&#196; f&#252;           > A0 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC66911370, 16 bytes long.
 Data: <x&#196; f&#252;           > 78 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC66911460, 16 bytes long.
 Data: <P&#196; f&#252;           > 50 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC66911E10, 16 bytes long.
 Data: <(&#196; f&#252;           > 28 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC6690D300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001FC66911820, 16 bytes long.
 Data: < &#196; f&#252;           > 00 C4 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC6690C400, 320 bytes long.
 Data: <  &#145;f&#252;    &#211; f&#252;   > 20 18 91 66 FC 01 00 00 00 D3 90 66 FC 01 00 00 
{268} normal block at 0x000001FC66911550, 16 bytes long.
 Data: <`6&#145;f&#252;           > 60 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC66911190, 16 bytes long.
 Data: <86&#145;f&#252;           > 38 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC6690D600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001FC66911500, 16 bytes long.
 Data: < 6&#145;f&#252;           > 10 36 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC6690D1E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001FC66911140, 16 bytes long.
 Data: <X5&#145;f&#252;           > 58 35 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC669118C0, 16 bytes long.
 Data: <05&#145;f&#252;           > 30 35 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC66911910, 16 bytes long.
 Data: < 5&#145;f&#252;           > 08 35 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC66911DC0, 16 bytes long.
 Data: <&#224;4&#145;f&#252;           > E0 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC66911280, 16 bytes long.
 Data: <&#184;4&#145;f&#252;           > B8 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC66911B40, 16 bytes long.
 Data: < 4&#145;f&#252;           > 90 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC66911D70, 16 bytes long.
 Data: <P&#184; f&#252;           > 50 B8 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FC6690B850, 40 bytes long.
 Data: <p &#145;f&#252;   @&#185;Nh&#252;   > 70 1D 91 66 FC 01 00 00 40 B9 4E 68 FC 01 00 00 
{254} normal block at 0x000001FC66911D20, 16 bytes long.
 Data: <p4&#145;f&#252;           > 70 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FC66911AF0, 16 bytes long.
 Data: <H4&#145;f&#252;           > 48 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FC6690C760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001FC66911410, 16 bytes long.
 Data: < 4&#145;f&#252;           > 20 34 91 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FC66913420, 992 bytes long.
 Data: <  &#145;f&#252;   `&#199; f&#252;   > 10 14 91 66 FC 01 00 00 60 C7 90 66 FC 01 00 00 
{86} normal block at 0x000001FC6690D420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001FC66906D20, 16 bytes long.
 Data: <@&#181; f&#252;           > 40 B5 90 66 FC 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FC6690B540, 40 bytes long.
 Data: < m f&#252;    &#212; f&#252;   > 20 6D 90 66 FC 01 00 00 20 D4 90 66 FC 01 00 00 
{63} normal block at 0x000001FC66906EB0, 16 bytes long.
 Data: < &#234;&#194;&#229;&#246;           > 80 EA C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC66906AA0, 16 bytes long.
 Data: <@&#233;&#194;&#229;&#246;           > 40 E9 C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC66906C80, 16 bytes long.
 Data: <&#248;W&#191;&#229;&#246;           > F8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC669065A0, 16 bytes long.
 Data: <&#216;W&#191;&#229;&#246;           > D8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FC66907310, 16 bytes long.
 Data: <P &#191;&#229;&#246;           > 50 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FC66906460, 16 bytes long.
 Data: <0 &#191;&#229;&#246;           > 30 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FC66906410, 16 bytes long.
 Data: <&#224; &#191;&#229;&#246;           > E0 02 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FC66906E60, 16 bytes long.
 Data: <  &#191;&#229;&#246;           > 10 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FC66906DC0, 16 bytes long.
 Data: <p &#191;&#229;&#246;           > 70 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FC66906AF0, 16 bytes long.
 Data: < &#192;&#189;&#229;&#246;           > 18 C0 BD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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