Task 38605724

Name tnks2_A07_A03_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9619_0
Workunit 31559560
Created 14 Apr 2026, 1:19:48 UTC
Sent 14 Apr 2026, 1:19:54 UTC
Report deadline 19 Apr 2026, 1:19:54 UTC
Received 14 Apr 2026, 22:41:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 51 min 9 sec
CPU time 2 hours 51 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 585.62 MB
Peak swap size 9.67 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:52:59 (16356): wrapper (7.9.26016): starting
21:52:59 (16356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
21:53:00 (16356): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:00 (16356): 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
00:41:01 (16356): C:/Windows/system32/cmd.exe exited; CPU time 10269.296875
00:41:01 (16356): 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: 153301515 bytes.
Dumping objects ->
{3835531} normal block at 0x000001FA4267ADE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001FA4267B2B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001FA4267A830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001FA4267B0F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001FA4267ABB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001FA444B7130, 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) : {3835443} normal block at 0x000001FA4264D670, 8 bytes long.
 Data: <  &#179;B&#250;   > 00 00 B3 42 FA 01 00 00 
{3833967} normal block at 0x000001FA4264D260, 8 bytes long.
 Data: < zTD&#250;   > 20 7A 54 44 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FA42640BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FA42642540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001FA42657520, 16 bytes long.
 Data: <X&#131;eB&#250;           > 58 83 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FA426572F0, 16 bytes long.
 Data: <0&#131;eB&#250;           > 30 83 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FA42650F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001FA42657200, 16 bytes long.
 Data: < &#131;eB&#250;           > 08 83 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FA426572A0, 16 bytes long.
 Data: <&#224;&#130;eB&#250;           > E0 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FA42657CA0, 16 bytes long.
 Data: <&#184;&#130;eB&#250;           > B8 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA426571B0, 16 bytes long.
 Data: < &#130;eB&#250;           > 90 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FA4264F580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001FA426574D0, 16 bytes long.
 Data: <H&#243;cB&#250;           > 48 F3 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA42651110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001FA426577F0, 16 bytes long.
 Data: < &#243;cB&#250;           > 20 F3 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FA426570C0, 16 bytes long.
 Data: <&#248;&#242;cB&#250;           > F8 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA426575C0, 16 bytes long.
 Data: <&#208;&#242;cB&#250;           > D0 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA426573E0, 16 bytes long.
 Data: <&#168;&#242;cB&#250;           > A8 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FA42657110, 16 bytes long.
 Data: < &#242;cB&#250;           > 80 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA426577A0, 16 bytes long.
 Data: <X&#242;cB&#250;           > 58 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA42651050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001FA42657FC0, 16 bytes long.
 Data: <0&#242;cB&#250;           > 30 F2 63 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA4263F230, 320 bytes long.
 Data: <&#192; eB&#250;   P eB&#250;   > C0 7F 65 42 FA 01 00 00 50 10 65 42 FA 01 00 00 
{279} normal block at 0x000001FA42657750, 16 bytes long.
 Data: <p&#130;eB&#250;           > 70 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA42657390, 16 bytes long.
 Data: <H&#130;eB&#250;           > 48 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FA426512F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001FA42657E80, 16 bytes long.
 Data: < &#130;eB&#250;           > 20 82 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA42650C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001FA42657700, 16 bytes long.
 Data: <h eB&#250;           > 68 81 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA42657D90, 16 bytes long.
 Data: <@ eB&#250;           > 40 81 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FA42657340, 16 bytes long.
 Data: <  eB&#250;           > 18 81 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA42657480, 16 bytes long.
 Data: <&#240; eB&#250;           > F0 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FA42657D40, 16 bytes long.
 Data: <&#200; eB&#250;           > C8 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA42657DE0, 16 bytes long.
 Data: <&#160; eB&#250;           > A0 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA42657F20, 16 bytes long.
 Data: <P&#250;dB&#250;           > 50 FA 64 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA4264FA50, 40 bytes long.
 Data: <  eB&#250;   0qKD&#250;   > 20 7F 65 42 FA 01 00 00 30 71 4B 44 FA 01 00 00 
{265} normal block at 0x000001FA42657250, 16 bytes long.
 Data: <  eB&#250;           > 80 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA42657660, 16 bytes long.
 Data: <X eB&#250;           > 58 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FA42651950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001FA42657610, 16 bytes long.
 Data: <0 eB&#250;           > 30 80 65 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA42658030, 992 bytes long.
 Data: < veB&#250;   P eB&#250;   > 10 76 65 42 FA 01 00 00 50 19 65 42 FA 01 00 00 
{97} normal block at 0x000001FA426511D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001FA4264D6C0, 16 bytes long.
 Data: <&#208;&#246;dB&#250;           > D0 F6 64 42 FA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FA4264F6D0, 40 bytes long.
 Data: <&#192;&#214;dB&#250;   &#208; eB&#250;   > C0 D6 64 42 FA 01 00 00 D0 11 65 42 FA 01 00 00 
{74} normal block at 0x000001FA4264DFD0, 16 bytes long.
 Data: < &#234;Y&#248;&#247;           > 80 EA 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FA4264DB70, 16 bytes long.
 Data: <@&#233;Y&#248;&#247;           > 40 E9 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FA4264D3A0, 16 bytes long.
 Data: <&#248;WV&#248;&#247;           > F8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FA4264D760, 16 bytes long.
 Data: <&#216;WV&#248;&#247;           > D8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FA4264D1C0, 16 bytes long.
 Data: <P V&#248;&#247;           > 50 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FA4264D440, 16 bytes long.
 Data: <0 V&#248;&#247;           > 30 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA4264D3F0, 16 bytes long.
 Data: <&#224; V&#248;&#247;           > E0 02 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA4264D7B0, 16 bytes long.
 Data: <  V&#248;&#247;           > 10 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA4264DDF0, 16 bytes long.
 Data: <p V&#248;&#247;           > 70 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA4264DC60, 16 bytes long.
 Data: < &#192;T&#248;&#247;           > 18 C0 54 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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