Task 38608900

Name tnks2_A23_A13_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND2388_0
Workunit 31562080
Created 14 Apr 2026, 19:22:19 UTC
Sent 14 Apr 2026, 19:22:39 UTC
Report deadline 19 Apr 2026, 19:22:39 UTC
Received 15 Apr 2026, 23:34:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650743
Run time 10 hours 4 min 23 sec
CPU time 10 hours 4 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,860.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 566.42 MB
Peak swap size 12.71 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:33:44 (35404): wrapper (7.9.26016): starting
06:33:44 (35404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
06:33:45 (35404): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:33:45 (35404): 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\0\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\0\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
16:33:42 (35404): C:/Windows/system32/cmd.exe exited; CPU time 36263.953125
16:33:42 (35404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 971638349 bytes.
Dumping objects ->
{3835609} normal block at 0x000001BF83265360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835598} normal block at 0x000001BF83265210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x000001BF832651A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835576} normal block at 0x000001BF832657C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001BF83265670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835534} normal block at 0x000001BF84FC6FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001BF8328CF90, 180 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) : {3835520} normal block at 0x000001BF8325DE00, 8 bytes long.
 Data: <  g&#131;&#191;   > 00 00 67 83 BF 01 00 00 
{3834721} normal block at 0x000001BF8328D170, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BF8325E300, 8 bytes long.
 Data: <p> &#133;&#191;   > 70 3E 05 85 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BF83251470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BF832525E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BF832664F0, 16 bytes long.
 Data: <&#184;o&&#131;&#191;           > B8 6F 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BF832664A0, 16 bytes long.
 Data: < o&&#131;&#191;           > 90 6F 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BF8325F950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BF83266A40, 16 bytes long.
 Data: <ho&&#131;&#191;           > 68 6F 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BF832666D0, 16 bytes long.
 Data: <@o&&#131;&#191;           > 40 6F 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF832669A0, 16 bytes long.
 Data: < o&&#131;&#191;           > 18 6F 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BF83265F00, 16 bytes long.
 Data: <&#240;n&&#131;&#191;           > F0 6E 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF832656E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BF83266130, 16 bytes long.
 Data: <x %&#131;&#191;           > 78 0A 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BF832600D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BF83265DC0, 16 bytes long.
 Data: <P %&#131;&#191;           > 50 0A 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF83265D20, 16 bytes long.
 Data: <( %&#131;&#191;           > 28 0A 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF83266360, 16 bytes long.
 Data: <  %&#131;&#191;           > 00 0A 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF832663B0, 16 bytes long.
 Data: <&#216;	%&#131;&#191;           > D8 09 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF832669F0, 16 bytes long.
 Data: <&#176;	%&#131;&#191;           > B0 09 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF83266C20, 16 bytes long.
 Data: < 	%&#131;&#191;           > 88 09 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BF8325FE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BF83266630, 16 bytes long.
 Data: <`	%&#131;&#191;           > 60 09 25 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BF83250960, 320 bytes long.
 Data: <0f&&#131;&#191;    &#254;%&#131;&#191;   > 30 66 26 83 BF 01 00 00 90 FE 25 83 BF 01 00 00 
{275} normal block at 0x000001BF83265EB0, 16 bytes long.
 Data: <&#208;n&&#131;&#191;           > D0 6E 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BF83265CD0, 16 bytes long.
 Data: <&#168;n&&#131;&#191;           > A8 6E 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF8325FDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BF83265D70, 16 bytes long.
 Data: < n&&#131;&#191;           > 80 6E 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BF8325FCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BF832665E0, 16 bytes long.
 Data: <&#200;m&&#131;&#191;           > C8 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BF83266400, 16 bytes long.
 Data: <&#160;m&&#131;&#191;           > A0 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF83266590, 16 bytes long.
 Data: <xm&&#131;&#191;           > 78 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF83266BD0, 16 bytes long.
 Data: <Pm&&#131;&#191;           > 50 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF83266680, 16 bytes long.
 Data: <(m&&#131;&#191;           > 28 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF83266B80, 16 bytes long.
 Data: < m&&#131;&#191;           > 00 6D 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BF83266040, 16 bytes long.
 Data: <@T&&#131;&#191;           > 40 54 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF83265440, 40 bytes long.
 Data: <@`&&#131;&#191;   &#192;o&#252;&#132;&#191;   > 40 60 26 83 BF 01 00 00 C0 6F FC 84 BF 01 00 00 
{261} normal block at 0x000001BF83266540, 16 bytes long.
 Data: <&#224;l&&#131;&#191;           > E0 6C 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BF83265E60, 16 bytes long.
 Data: <&#184;l&&#131;&#191;           > B8 6C 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF832603D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BF83266450, 16 bytes long.
 Data: < l&&#131;&#191;           > 90 6C 26 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BF83266C90, 992 bytes long.
 Data: <Pd&&#131;&#191;   &#208; &&#131;&#191;   > 50 64 26 83 BF 01 00 00 D0 03 26 83 BF 01 00 00 
{93} normal block at 0x000001BF8325F9B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BF8325DDB0, 16 bytes long.
 Data: <&#208;&#218;$&#131;&#191;           > D0 DA 24 83 BF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BF8324DAD0, 40 bytes long.
 Data: <&#176;&#221;%&#131;&#191;   &#176;&#249;%&#131;&#191;   > B0 DD 25 83 BF 01 00 00 B0 F9 25 83 BF 01 00 00 
{70} normal block at 0x000001BF8325E3A0, 16 bytes long.
 Data: < &#234;_M&#246;           > 80 EA 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BF8325E170, 16 bytes long.
 Data: <@&#233;_M&#246;           > 40 E9 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BF8325DB80, 16 bytes long.
 Data: <&#248;W\M&#246;           > F8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BF8325DAE0, 16 bytes long.
 Data: <&#216;W\M&#246;           > D8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF8325DB30, 16 bytes long.
 Data: <P \M&#246;           > 50 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF8325DA90, 16 bytes long.
 Data: <0 \M&#246;           > 30 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF8325DA40, 16 bytes long.
 Data: <&#224; \M&#246;           > E0 02 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF8325D860, 16 bytes long.
 Data: <  \M&#246;           > 10 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF8325E350, 16 bytes long.
 Data: <p \M&#246;           > 70 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF8325E3F0, 16 bytes long.
 Data: < &#192;ZM&#246;           > 18 C0 5A 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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