Task 38607408

Name hif2a_A20_A33_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4315_0
Workunit 31560901
Created 14 Apr 2026, 10:20:43 UTC
Sent 14 Apr 2026, 10:20:53 UTC
Report deadline 19 Apr 2026, 10:20:53 UTC
Received 14 Apr 2026, 12:07:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 46 min 11 sec
CPU time 1 hours 46 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.35 MB
Peak swap size 12.97 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:21:42 (6188): wrapper (7.9.26016): starting
12:21:42 (6188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
12:21:43 (6188): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:43 (6188): 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\20\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\20\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
14:07:09 (6188): C:/Windows/system32/cmd.exe exited; CPU time 6366.296875
14:07:09 (6188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 94808087 bytes.
Dumping objects ->
{3835629} normal block at 0x0000013D8C5B6310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x0000013D8C5B6150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000013D8C5B6230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x0000013D8C5B6460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000013D8C5B6850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000013D8E3E72F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000013D8E3FDF30, 102 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) : {3835540} normal block at 0x0000013D8C5AD420, 8 bytes long.
 Data: <  S&#140;=   > 00 00 53 8C 3D 01 00 00 
{3834716} normal block at 0x0000013D8E3FEB90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000013D8C5AD380, 8 bytes long.
 Data: <&#208;&#216;Y&#140;=   > D0 D8 59 8C 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000013D8C5A0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013D8C5A1890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000013D8C5B5730, 16 bytes long.
 Data: < `[&#140;=           > 08 60 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013D8C5B52D0, 16 bytes long.
 Data: <&#224;_[&#140;=           > E0 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013D8C5B1300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000013D8C5B5000, 16 bytes long.
 Data: <&#184;_[&#140;=           > B8 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013D8C5B50F0, 16 bytes long.
 Data: < _[&#140;=           > 90 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013D8C5B56E0, 16 bytes long.
 Data: <h_[&#140;=           > 68 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013D8C5B4C90, 16 bytes long.
 Data: <@_[&#140;=           > 40 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013D8C5B62A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000013D8C5B5500, 16 bytes long.
 Data: <&#184;&#251;Y&#140;=           > B8 FB 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013D8C5B0B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000013D8C5B4E20, 16 bytes long.
 Data: < &#251;Y&#140;=           > 90 FB 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013D8C5B5690, 16 bytes long.
 Data: <h&#251;Y&#140;=           > 68 FB 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013D8C5B5230, 16 bytes long.
 Data: <@&#251;Y&#140;=           > 40 FB 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013D8C5B4BF0, 16 bytes long.
 Data: < &#251;Y&#140;=           > 18 FB 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013D8C5B4970, 16 bytes long.
 Data: <&#240;&#250;Y&#140;=           > F0 FA 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013D8C5B4920, 16 bytes long.
 Data: <&#200;&#250;Y&#140;=           > C8 FA 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013D8C5B0760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000013D8C5B5140, 16 bytes long.
 Data: <&#160;&#250;Y&#140;=           > A0 FA 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013D8C59FAA0, 320 bytes long.
 Data: <@Q[&#140;=   ` [&#140;=   > 40 51 5B 8C 3D 01 00 00 60 07 5B 8C 3D 01 00 00 
{273} normal block at 0x0000013D8C5B5640, 16 bytes long.
 Data: < _[&#140;=           > 20 5F 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013D8C5B50A0, 16 bytes long.
 Data: <&#248;^[&#140;=           > F8 5E 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013D8C5B0700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000013D8C5B5870, 16 bytes long.
 Data: <&#208;^[&#140;=           > D0 5E 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013D8C5B1240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000013D8C5B4EC0, 16 bytes long.
 Data: < ^[&#140;=           > 18 5E 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013D8C5B4B00, 16 bytes long.
 Data: <&#240;][&#140;=           > F0 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013D8C5B4D30, 16 bytes long.
 Data: <&#200;][&#140;=           > C8 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013D8C5B4BA0, 16 bytes long.
 Data: <&#160;][&#140;=           > A0 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013D8C5B4B50, 16 bytes long.
 Data: <x][&#140;=           > 78 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013D8C5B4AB0, 16 bytes long.
 Data: <P][&#140;=           > 50 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013D8C5B5410, 16 bytes long.
 Data: <0&#212;Y&#140;=           > 30 D4 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013D8C59D430, 40 bytes long.
 Data: < T[&#140;=   &#240;r>&#142;=   > 10 54 5B 8C 3D 01 00 00 F0 72 3E 8E 3D 01 00 00 
{259} normal block at 0x0000013D8C5B5320, 16 bytes long.
 Data: <0][&#140;=           > 30 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013D8C5B55F0, 16 bytes long.
 Data: < ][&#140;=           > 08 5D 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013D8C5B1420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000013D8C5B55A0, 16 bytes long.
 Data: <&#224;\[&#140;=           > E0 5C 5B 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013D8C5B5CE0, 992 bytes long.
 Data: <&#160;U[&#140;=     [&#140;=   > A0 55 5B 8C 3D 01 00 00 20 14 5B 8C 3D 01 00 00 
{91} normal block at 0x0000013D8C5B0E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000013D8C5AD3D0, 16 bytes long.
 Data: < &#222;Y&#140;=           > 00 DE 59 8C 3D 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000013D8C59DE00, 40 bytes long.
 Data: <&#208;&#211;Z&#140;=     [&#140;=   > D0 D3 5A 8C 3D 01 00 00 80 0E 5B 8C 3D 01 00 00 
{68} normal block at 0x0000013D8C5AD330, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013D8C5AD2E0, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013D8C5AD290, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013D8C5ACF20, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013D8C5ADA10, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013D8C5AD920, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013D8C5ADBF0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013D8C5ADE20, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013D8C5ADB50, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013D8C5ADAB0, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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