Task 38605647

Name tnks2_A16_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9081_0
Workunit 31559492
Created 13 Apr 2026, 23:14:07 UTC
Sent 13 Apr 2026, 23:14:09 UTC
Report deadline 18 Apr 2026, 23:14:09 UTC
Received 14 Apr 2026, 4:01:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 4 hours 47 min 1 sec
CPU time 4 hours 55 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 558.29 MB
Peak swap size 12.57 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:15:44 (37348): wrapper (7.9.26016): starting
01:15:44 (37348): 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
01:15:48 (37348): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:15:48 (37348): 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\20\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\20\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
06:00:45 (37348): C:/Windows/system32/cmd.exe exited; CPU time 17709.656250
06:00:45 (37348): 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: 269321867 bytes.
Dumping objects ->
{3835308} normal block at 0x0000020DC59898A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000020DC5989670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000020DC5989750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x0000020DC5963A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000020DC59639F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x0000020DC7637540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000020DC764DD50, 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) : {3835219} normal block at 0x0000020DC595CFD0, 8 bytes long.
 Data: <  &#223;&#197;    > 00 00 DF C5 0D 02 00 00 
{3834585} normal block at 0x0000020DC764E0C0, 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 0x0000020DC595CD00, 8 bytes long.
 Data: < &#215;d&#199;    > 80 D7 64 C7 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020DC5951E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020DC594F830, 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 0x0000020DC59657F0, 16 bytes long.
 Data: < c&#150;&#197;            > 08 63 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020DC5965700, 16 bytes long.
 Data: <&#224;b&#150;&#197;            > E0 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DC59606D0, 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 0x0000020DC59651B0, 16 bytes long.
 Data: <&#184;b&#150;&#197;            > B8 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020DC5965B60, 16 bytes long.
 Data: < b&#150;&#197;            > 90 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DC59656B0, 16 bytes long.
 Data: <hb&#150;&#197;            > 68 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DC5965660, 16 bytes long.
 Data: <@b&#150;&#197;            > 40 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DC5963440, 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 0x0000020DC5965BB0, 16 bytes long.
 Data: <H&&#149;&#197;            > 48 26 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020DC5960F10, 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 0x0000020DC5965C50, 16 bytes long.
 Data: < &&#149;&#197;            > 20 26 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020DC5965610, 16 bytes long.
 Data: <&#248;%&#149;&#197;            > F8 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DC5965DE0, 16 bytes long.
 Data: <&#208;%&#149;&#197;            > D0 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DC5965D90, 16 bytes long.
 Data: <&#168;%&#149;&#197;            > A8 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DC5965750, 16 bytes long.
 Data: < %&#149;&#197;            > 80 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DC5965A20, 16 bytes long.
 Data: <X%&#149;&#197;            > 58 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DC5960610, 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 0x0000020DC5965570, 16 bytes long.
 Data: <0%&#149;&#197;            > 30 25 95 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020DC5952530, 320 bytes long.
 Data: <pU&#150;&#197;      &#150;&#197;    > 70 55 96 C5 0D 02 00 00 10 06 96 C5 0D 02 00 00 
{278} normal block at 0x0000020DC5965480, 16 bytes long.
 Data: < b&#150;&#197;            > 20 62 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DC5965A70, 16 bytes long.
 Data: <&#248;a&#150;&#197;            > F8 61 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DC5960B50, 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 0x0000020DC5965340, 16 bytes long.
 Data: <&#208;a&#150;&#197;            > D0 61 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020DC5960A90, 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 0x0000020DC5965ED0, 16 bytes long.
 Data: < a&#150;&#197;            > 18 61 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020DC5965E80, 16 bytes long.
 Data: <&#240;`&#150;&#197;            > F0 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DC5965890, 16 bytes long.
 Data: <&#200;`&#150;&#197;            > C8 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DC5965520, 16 bytes long.
 Data: <&#160;`&#150;&#197;            > A0 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DC5965D40, 16 bytes long.
 Data: <x`&#150;&#197;            > 78 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DC59654D0, 16 bytes long.
 Data: <P`&#150;&#197;            > 50 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020DC5965160, 16 bytes long.
 Data: <&#208;:&#150;&#197;            > D0 3A 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DC5963AD0, 40 bytes long.
 Data: <`Q&#150;&#197;    @uc&#199;    > 60 51 96 C5 0D 02 00 00 40 75 63 C7 0D 02 00 00 
{264} normal block at 0x0000020DC5965840, 16 bytes long.
 Data: <0`&#150;&#197;            > 30 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020DC5965B10, 16 bytes long.
 Data: < `&#150;&#197;            > 08 60 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DC5961090, 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 0x0000020DC5965F20, 16 bytes long.
 Data: <&#224;_&#150;&#197;            > E0 5F 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020DC5965FE0, 992 bytes long.
 Data: < _&#150;&#197;      &#150;&#197;    > 20 5F 96 C5 0D 02 00 00 90 10 96 C5 0D 02 00 00 
{96} normal block at 0x0000020DC5960D30, 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 0x0000020DC595D520, 16 bytes long.
 Data: <&#192;7&#150;&#197;            > C0 37 96 C5 0D 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020DC59637C0, 40 bytes long.
 Data: < &#213;&#149;&#197;    0 &#150;&#197;    > 20 D5 95 C5 0D 02 00 00 30 0D 96 C5 0D 02 00 00 
{73} normal block at 0x0000020DC595DB60, 16 bytes long.
 Data: < &#234;&#239;&#248;&#247;           > 80 EA EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020DC595D9D0, 16 bytes long.
 Data: <@&#233;&#239;&#248;&#247;           > 40 E9 EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020DC595D390, 16 bytes long.
 Data: <&#248;W&#236;&#248;&#247;           > F8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020DC595D700, 16 bytes long.
 Data: <&#216;W&#236;&#248;&#247;           > D8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DC595CDF0, 16 bytes long.
 Data: <P &#236;&#248;&#247;           > 50 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DC595D070, 16 bytes long.
 Data: <0 &#236;&#248;&#247;           > 30 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DC595D020, 16 bytes long.
 Data: <&#224; &#236;&#248;&#247;           > E0 02 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DC595D6B0, 16 bytes long.
 Data: <  &#236;&#248;&#247;           > 10 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DC595D340, 16 bytes long.
 Data: <p &#236;&#248;&#247;           > 70 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DC595CF80, 16 bytes long.
 Data: < &#192;&#234;&#248;&#247;           > 18 C0 EA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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