Task 38605834

Name tnks2_A11_A24_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND0509_0
Workunit 31559654
Created 14 Apr 2026, 4:46:33 UTC
Sent 14 Apr 2026, 4:46:37 UTC
Report deadline 19 Apr 2026, 4:46:37 UTC
Received 20 Apr 2026, 8:48:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598374
Run time 1 days 9 hours 13 min 29 sec
CPU time 1 days 7 hours 34 min 16 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 10,948.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.54 MB
Peak swap size 6.61 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:46:28 (5300): wrapper (7.9.26016): starting
13:46:28 (5300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
13:46:30 (5300): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:46:30 (5300): 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\16\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\16\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
23:26:14 (5300): C:/Windows/system32/cmd.exe exited; CPU time 113656.890625
23:26:14 (5300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 1916943741 bytes.
Dumping objects ->
{3835663} normal block at 0x000002208C4FD460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x000002208A7E4E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000002208A7E4E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x000002208A7E4FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x000002208A7E4DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x000002208C54B470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002208C45EDA0, 235 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) : {3835574} normal block at 0x000002208A7DD8D0, 8 bytes long.
 Data: <  &#203;&#138;    > 00 00 CB 8A 20 02 00 00 
{3834747} normal block at 0x000002208C45EC70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002208A7DD740, 8 bytes long.
 Data: <@&#215;|&#138;    > 40 D7 7C 8A 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002208A7D1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002208A7D22E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002208A7E6100, 16 bytes long.
 Data: <&#168;h~&#138;            > A8 68 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002208A7E5CA0, 16 bytes long.
 Data: < h~&#138;            > 80 68 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002208A7DFE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002208A7E5E30, 16 bytes long.
 Data: <Xh~&#138;            > 58 68 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002208A7E5700, 16 bytes long.
 Data: <0h~&#138;            > 30 68 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002208A7E5980, 16 bytes long.
 Data: < h~&#138;            > 08 68 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002208A7E56B0, 16 bytes long.
 Data: <&#224;g~&#138;            > E0 67 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002208A7E4F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002208A7E5B60, 16 bytes long.
 Data: <x }&#138;            > 78 07 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002208A7DFDC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002208A7E5AC0, 16 bytes long.
 Data: <P }&#138;            > 50 07 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002208A7E5840, 16 bytes long.
 Data: <( }&#138;            > 28 07 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002208A7E5ED0, 16 bytes long.
 Data: <  }&#138;            > 00 07 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002208A7E5660, 16 bytes long.
 Data: <&#216; }&#138;            > D8 06 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002208A7E6150, 16 bytes long.
 Data: <&#176; }&#138;            > B0 06 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002208A7E60B0, 16 bytes long.
 Data: <  }&#138;            > 88 06 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002208A7DF6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002208A7E59D0, 16 bytes long.
 Data: <` }&#138;            > 60 06 7D 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002208A7D0660, 320 bytes long.
 Data: <&#208;Y~&#138;    &#160;&#246;}&#138;    > D0 59 7E 8A 20 02 00 00 A0 F6 7D 8A 20 02 00 00 
{277} normal block at 0x000002208A7E58E0, 16 bytes long.
 Data: <&#192;g~&#138;            > C0 67 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002208A7E5890, 16 bytes long.
 Data: < g~&#138;            > 98 67 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002208A7DFA00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002208A7E5DE0, 16 bytes long.
 Data: <pg~&#138;            > 70 67 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002208A7DF8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002208A7E61F0, 16 bytes long.
 Data: <&#184;f~&#138;            > B8 66 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002208A7E5D40, 16 bytes long.
 Data: < f~&#138;            > 90 66 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002208A7E6380, 16 bytes long.
 Data: <hf~&#138;            > 68 66 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002208A7E55C0, 16 bytes long.
 Data: <@f~&#138;            > 40 66 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002208A7E5CF0, 16 bytes long.
 Data: < f~&#138;            > 18 66 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002208A7E5D90, 16 bytes long.
 Data: <&#240;e~&#138;            > F0 65 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002208A7E63D0, 16 bytes long.
 Data: < J~&#138;            > 90 4A 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002208A7E4A90, 40 bytes long.
 Data: <&#208;c~&#138;    p&#180;T&#140;    > D0 63 7E 8A 20 02 00 00 70 B4 54 8C 20 02 00 00 
{263} normal block at 0x000002208A7E5A70, 16 bytes long.
 Data: <&#208;e~&#138;            > D0 65 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002208A7E5610, 16 bytes long.
 Data: <&#168;e~&#138;            > A8 65 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002208A7E0000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002208A7E5FC0, 16 bytes long.
 Data: < e~&#138;            > 80 65 7E 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002208A7E6580, 992 bytes long.
 Data: <&#192;_~&#138;      ~&#138;    > C0 5F 7E 8A 20 02 00 00 00 00 7E 8A 20 02 00 00 
{95} normal block at 0x000002208A7DFD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002208A7DDFB0, 16 bytes long.
 Data: <0&#229;|&#138;            > 30 E5 7C 8A 20 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002208A7CE530, 40 bytes long.
 Data: <&#176;&#223;}&#138;    `&#253;}&#138;    > B0 DF 7D 8A 20 02 00 00 60 FD 7D 8A 20 02 00 00 
{72} normal block at 0x000002208A7DD330, 16 bytes long.
 Data: < &#234;&#173;@&#246;           > 80 EA AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002208A7DDC90, 16 bytes long.
 Data: <@&#233;&#173;@&#246;           > 40 E9 AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002208A7DD240, 16 bytes long.
 Data: <&#248;W&#170;@&#246;           > F8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002208A7DDF60, 16 bytes long.
 Data: <&#216;W&#170;@&#246;           > D8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002208A7DD4C0, 16 bytes long.
 Data: <P &#170;@&#246;           > 50 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002208A7DDF10, 16 bytes long.
 Data: <0 &#170;@&#246;           > 30 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002208A7DD650, 16 bytes long.
 Data: <&#224; &#170;@&#246;           > E0 02 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002208A7DD1F0, 16 bytes long.
 Data: <  &#170;@&#246;           > 10 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002208A7DDBF0, 16 bytes long.
 Data: <p &#170;@&#246;           > 70 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002208A7DD5B0, 16 bytes long.
 Data: < &#192;&#168;@&#246;           > 18 C0 A8 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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