Task 38622499

Name p38_2_A30_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND0967_0
Workunit 31573246
Created 20 Apr 2026, 18:55:36 UTC
Sent 20 Apr 2026, 18:55:38 UTC
Report deadline 25 Apr 2026, 18:55:38 UTC
Received 21 Apr 2026, 5:50:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 6 hours 14 min 44 sec
CPU time 5 hours 52 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.37 MB
Peak swap size 8.47 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:36:55 (4468): wrapper (7.9.26016): starting
17:36:55 (4468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
17:36:56 (4468): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:36:56 (4468): 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
23:49:40 (4468): C:/Windows/system32/cmd.exe exited; CPU time 21174.171875
23:49:40 (4468): 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: 497718657 bytes.
Dumping objects ->
{3835481} normal block at 0x00000155EB6C9220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000155EB6C9140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000155EB6C8F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000155EB6C91B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000155EB6C8F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x00000155ED3CCA60, 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) : {3835393} normal block at 0x00000155EB69D490, 8 bytes long.
 Data: <  g&#235;U   > 00 00 67 EB 55 01 00 00 
{3833959} normal block at 0x00000155EB69D940, 8 bytes long.
 Data: <&#240;:J&#237;U   > F0 3A 4A ED 55 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000155EB691E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000155EB68F840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000155EB6A5D00, 16 bytes long.
 Data: < cj&#235;U           > 18 63 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000155EB6A5B70, 16 bytes long.
 Data: <&#240;bj&#235;U           > F0 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000155EB6A0C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000155EB6A5E90, 16 bytes long.
 Data: <&#200;bj&#235;U           > C8 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000155EB6A5CB0, 16 bytes long.
 Data: <&#160;bj&#235;U           > A0 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000155EB6A53A0, 16 bytes long.
 Data: <xbj&#235;U           > 78 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000155EB6A5620, 16 bytes long.
 Data: <Pbj&#235;U           > 50 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000155EB6A3450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000155EB6A5C10, 16 bytes long.
 Data: <h j&#235;U           > 68 07 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000155EB6A0C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000155EB6A5800, 16 bytes long.
 Data: <@ j&#235;U           > 40 07 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000155EB6A54E0, 16 bytes long.
 Data: <  j&#235;U           > 18 07 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000155EB6A5580, 16 bytes long.
 Data: <&#240; j&#235;U           > F0 06 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000155EB6A5490, 16 bytes long.
 Data: <&#200; j&#235;U           > C8 06 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000155EB6A5350, 16 bytes long.
 Data: <&#160; j&#235;U           > A0 06 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000155EB6A5440, 16 bytes long.
 Data: <x j&#235;U           > 78 06 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000155EB6A0DE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000155EB6A5300, 16 bytes long.
 Data: <P j&#235;U           > 50 06 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000155EB6A0650, 320 bytes long.
 Data: < Sj&#235;U   &#224; j&#235;U   > 00 53 6A EB 55 01 00 00 E0 0D 6A EB 55 01 00 00 
{275} normal block at 0x00000155EB6A55D0, 16 bytes long.
 Data: <0bj&#235;U           > 30 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000155EB6A5940, 16 bytes long.
 Data: < bj&#235;U           > 08 62 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000155EB6A1740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000155EB6A5710, 16 bytes long.
 Data: <&#224;aj&#235;U           > E0 61 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000155EB6A1320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000155EB6A5F30, 16 bytes long.
 Data: <(aj&#235;U           > 28 61 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000155EB6A5E40, 16 bytes long.
 Data: < aj&#235;U           > 00 61 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000155EB6A58F0, 16 bytes long.
 Data: <&#216;`j&#235;U           > D8 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000155EB6A5B20, 16 bytes long.
 Data: <&#176;`j&#235;U           > B0 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000155EB6A52B0, 16 bytes long.
 Data: < `j&#235;U           > 88 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000155EB6A5F80, 16 bytes long.
 Data: <``j&#235;U           > 60 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000155EB6A5530, 16 bytes long.
 Data: < 9j&#235;U           > 20 39 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000155EB6A3920, 40 bytes long.
 Data: <0Uj&#235;U   `&#202;<&#237;U   > 30 55 6A EB 55 01 00 00 60 CA 3C ED 55 01 00 00 
{261} normal block at 0x00000155EB6A5EE0, 16 bytes long.
 Data: <@`j&#235;U           > 40 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000155EB6A5DA0, 16 bytes long.
 Data: < `j&#235;U           > 18 60 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000155EB6A12C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000155EB6A5C60, 16 bytes long.
 Data: <&#240;_j&#235;U           > F0 5F 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000155EB6A5FF0, 992 bytes long.
 Data: <`\j&#235;U   &#192; j&#235;U   > 60 5C 6A EB 55 01 00 00 C0 12 6A EB 55 01 00 00 
{93} normal block at 0x00000155EB6A0D80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000155EB69D170, 16 bytes long.
 Data: <&#176;8j&#235;U           > B0 38 6A EB 55 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000155EB6A38B0, 40 bytes long.
 Data: <p&#209;i&#235;U     j&#235;U   > 70 D1 69 EB 55 01 00 00 80 0D 6A EB 55 01 00 00 
{70} normal block at 0x00000155EB69CFE0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000155EB69DAD0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000155EB69D210, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000155EB69D9E0, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000155EB69D850, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000155EB69D800, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000155EB69D080, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000155EB69D580, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000155EB69D3A0, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000155EB69D300, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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