Task 38638123

Name tnks2_A01_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND0626_0
Workunit 31585981
Created 30 Apr 2026, 1:23:26 UTC
Sent 30 Apr 2026, 1:23:37 UTC
Report deadline 5 May 2026, 1:23:37 UTC
Received 1 May 2026, 1:39:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 34 min 41 sec
CPU time 2 hours 34 min 41 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 561.46 MB
Peak swap size 9.64 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:07:54 (16636): wrapper (7.9.26016): starting
01:07:54 (16636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
01:07:55 (16636): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:07:55 (16636): 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\1\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\1\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
03:39:28 (16636): C:/Windows/system32/cmd.exe exited; CPU time 9281.656250
03:39:28 (16636): 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: 137915111 bytes.
Dumping objects ->
{3835531} normal block at 0x0000020FF94484D0, 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 0x0000020FF9448460, 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 0x0000020FF9447F20, 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 0x0000020FF9447DD0, 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 0x0000020FF75F0430, 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 0x0000020FF9458960, 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 0x0000020FF75ED140, 8 bytes long.
 Data: <  &#191;&#247;    > 00 00 BF F7 0F 02 00 00 
{3833967} normal block at 0x0000020FF75ED910, 8 bytes long.
 Data: < RN&#249;    > 00 52 4E F9 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020FF75E0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020FF75E1AC0, 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 0x0000020FF75F5C00, 16 bytes long.
 Data: <hg_&#247;            > 68 67 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020FF75F5480, 16 bytes long.
 Data: <@g_&#247;            > 40 67 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020FF75F1730, 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 0x0000020FF75F62E0, 16 bytes long.
 Data: < g_&#247;            > 18 67 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020FF75F5B10, 16 bytes long.
 Data: <&#240;f_&#247;            > F0 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FF75F60B0, 16 bytes long.
 Data: <&#200;f_&#247;            > C8 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020FF75F5610, 16 bytes long.
 Data: <&#160;f_&#247;            > A0 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FF75F0820, 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 0x0000020FF75F5D90, 16 bytes long.
 Data: <(&#255;]&#247;            > 28 FF 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FF75F0E30, 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 0x0000020FF75F6290, 16 bytes long.
 Data: < &#255;]&#247;            > 00 FF 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FF75F58E0, 16 bytes long.
 Data: <&#216;&#254;]&#247;            > D8 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FF75F6240, 16 bytes long.
 Data: <&#176;&#254;]&#247;            > B0 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020FF75F57A0, 16 bytes long.
 Data: < &#254;]&#247;            > 88 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FF75F6150, 16 bytes long.
 Data: <`&#254;]&#247;            > 60 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FF75F5CF0, 16 bytes long.
 Data: <8&#254;]&#247;            > 38 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FF75F0D70, 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 0x0000020FF75F5750, 16 bytes long.
 Data: < &#254;]&#247;            > 10 FE 5D F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FF75DFE10, 320 bytes long.
 Data: <PW_&#247;    p _&#247;    > 50 57 5F F7 0F 02 00 00 70 0D 5F F7 0F 02 00 00 
{279} normal block at 0x0000020FF75F5980, 16 bytes long.
 Data: < f_&#247;            > 80 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020FF75F63D0, 16 bytes long.
 Data: <Xf_&#247;            > 58 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FF75F1310, 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 0x0000020FF75F5890, 16 bytes long.
 Data: <0f_&#247;            > 30 66 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FF75F0DD0, 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 0x0000020FF75F5E30, 16 bytes long.
 Data: <xe_&#247;            > 78 65 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020FF75F5700, 16 bytes long.
 Data: <Pe_&#247;            > 50 65 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FF75F6380, 16 bytes long.
 Data: <(e_&#247;            > 28 65 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FF75F56B0, 16 bytes long.
 Data: < e_&#247;            > 00 65 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FF75F5AC0, 16 bytes long.
 Data: <&#216;d_&#247;            > D8 64 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FF75F6100, 16 bytes long.
 Data: <&#176;d_&#247;            > B0 64 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FF75F5F70, 16 bytes long.
 Data: <P _&#247;            > 50 03 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FF75F0350, 40 bytes long.
 Data: <p__&#247;    `&#137;E&#249;    > 70 5F 5F F7 0F 02 00 00 60 89 45 F9 0F 02 00 00 
{265} normal block at 0x0000020FF75F5A70, 16 bytes long.
 Data: < d_&#247;            > 90 64 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FF75F61F0, 16 bytes long.
 Data: <hd_&#247;            > 68 64 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FF75F1790, 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 0x0000020FF75F57F0, 16 bytes long.
 Data: <@d_&#247;            > 40 64 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FF75F6440, 992 bytes long.
 Data: <&#240;W_&#247;      _&#247;    > F0 57 5F F7 0F 02 00 00 90 17 5F F7 0F 02 00 00 
{97} normal block at 0x0000020FF75F1850, 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 0x0000020FF75ED0F0, 16 bytes long.
 Data: <&#224; _&#247;            > E0 02 5F F7 0F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020FF75F02E0, 40 bytes long.
 Data: <&#240;&#208;^&#247;    P _&#247;    > F0 D0 5E F7 0F 02 00 00 50 18 5F F7 0F 02 00 00 
{74} normal block at 0x0000020FF75ED4B0, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020FF75EDFF0, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020FF75ED820, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020FF75EDD70, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FF75ED2D0, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FF75ED7D0, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FF75ED410, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FF75ED320, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FF75EDF50, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FF75EDF00, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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