Task 38637236

Name tnks2_A21_A11_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND9877_0
Workunit 31585307
Created 29 Apr 2026, 14:25:39 UTC
Sent 29 Apr 2026, 14:32:15 UTC
Report deadline 4 May 2026, 14:32:15 UTC
Received 1 May 2026, 3:56:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 11 hours 57 min 39 sec
CPU time 10 hours 18 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.50 MB
Peak swap size 1.97 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:01:12 (7596): wrapper (7.9.26016): starting
10:01:13 (7596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
10:01:16 (7596): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:01:16 (7596): 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\3\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\3\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
21:56:06 (7596): C:/Windows/system32/cmd.exe exited; CPU time 37085.921875
21:56:06 (7596): 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: 433455511 bytes.
Dumping objects ->
{3835252} normal block at 0x0000026DE1BC6620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000026DE1BC60E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000026DE1BC6540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x0000026DE1BC65B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000026DE1BC6930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x0000026DE1B2B540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000026DE00726F0, 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) : {3835162} normal block at 0x0000026DE0067000, 8 bytes long.
 Data: <  &#255;&#223;m   > 00 00 FF DF 6D 02 00 00 
{3834555} normal block at 0x0000026DE0072BB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000026DE00670F0, 8 bytes long.
 Data: < r&#188;&#225;m   > 90 72 BC E1 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000026DE006FF80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026DE0058DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000026DE0070FC0, 16 bytes long.
 Data: <h8 &#224;m           > 68 38 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026DE0071470, 16 bytes long.
 Data: <@8 &#224;m           > 40 38 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026DE006C3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000026DE0071560, 16 bytes long.
 Data: < 8 &#224;m           > 18 38 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026DE00719C0, 16 bytes long.
 Data: <&#240;7 &#224;m           > F0 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DE00716F0, 16 bytes long.
 Data: <&#200;7 &#224;m           > C8 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026DE0071330, 16 bytes long.
 Data: <&#160;7 &#224;m           > A0 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026DE006B5B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000026DE0071060, 16 bytes long.
 Data: <8&#194; &#224;m           > 38 C2 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026DE006CD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000026DE0071EC0, 16 bytes long.
 Data: < &#194; &#224;m           > 10 C2 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DE0071DD0, 16 bytes long.
 Data: <&#232;&#193; &#224;m           > E8 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DE0071E70, 16 bytes long.
 Data: <&#192;&#193; &#224;m           > C0 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026DE00714C0, 16 bytes long.
 Data: < &#193; &#224;m           > 98 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DE0071D80, 16 bytes long.
 Data: <p&#193; &#224;m           > 70 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026DE0071510, 16 bytes long.
 Data: <H&#193; &#224;m           > 48 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DE006C610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000026DE0071F10, 16 bytes long.
 Data: < &#193; &#224;m           > 20 C1 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026DE006C120, 320 bytes long.
 Data: <   &#224;m    &#198; &#224;m   > 10 1F 07 E0 6D 02 00 00 10 C6 06 E0 6D 02 00 00 
{268} normal block at 0x0000026DE0071AB0, 16 bytes long.
 Data: < 7 &#224;m           > 80 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026DE0071CE0, 16 bytes long.
 Data: <X7 &#224;m           > 58 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026DE006C550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000026DE0071970, 16 bytes long.
 Data: <07 &#224;m           > 30 37 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DE006CC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000026DE00712E0, 16 bytes long.
 Data: <x6 &#224;m           > 78 36 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DE0071C90, 16 bytes long.
 Data: <P6 &#224;m           > 50 36 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026DE00713D0, 16 bytes long.
 Data: <(6 &#224;m           > 28 36 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026DE0071D30, 16 bytes long.
 Data: < 6 &#224;m           > 00 36 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DE0071920, 16 bytes long.
 Data: <&#216;5 &#224;m           > D8 35 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026DE00718D0, 16 bytes long.
 Data: <&#176;5 &#224;m           > B0 35 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026DE0071880, 16 bytes long.
 Data: < &#176; &#224;m           > 00 B0 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026DE006B000, 40 bytes long.
 Data: <   &#224;m   @&#181;&#178;&#225;m   > 80 18 07 E0 6D 02 00 00 40 B5 B2 E1 6D 02 00 00 
{254} normal block at 0x0000026DE0071BF0, 16 bytes long.
 Data: < 5 &#224;m           > 90 35 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026DE00716A0, 16 bytes long.
 Data: <h5 &#224;m           > 68 35 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026DE006C850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000026DE0071420, 16 bytes long.
 Data: <@5 &#224;m           > 40 35 07 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026DE0073540, 992 bytes long.
 Data: <   &#224;m   P&#200; &#224;m   > 20 14 07 E0 6D 02 00 00 50 C8 06 E0 6D 02 00 00 
{86} normal block at 0x0000026DE006C430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000026DE0066F10, 16 bytes long.
 Data: < &#182; &#224;m           > 90 B6 06 E0 6D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000026DE006B690, 40 bytes long.
 Data: < o &#224;m   0&#196; &#224;m   > 10 6F 06 E0 6D 02 00 00 30 C4 06 E0 6D 02 00 00 
{63} normal block at 0x0000026DE0066EC0, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026DE0066E70, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026DE00665B0, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026DE0066DD0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026DE0066D80, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026DE0066920, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026DE00667E0, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026DE0066380, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026DE0066740, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026DE0066600, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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