Task 38639002

Name tnks2_A11_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND5760_0
Workunit 31586660
Created 30 Apr 2026, 13:16:36 UTC
Sent 30 Apr 2026, 13:16:50 UTC
Report deadline 5 May 2026, 13:16:50 UTC
Received 1 May 2026, 7:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 56 min 22 sec
CPU time 3 hours 38 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 592.64 MB
Peak swap size 12.82 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:29:36 (44952): wrapper (7.9.26016): starting
05:29:36 (44952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
05:29:37 (44952): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:29:37 (44952): 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:\Boinc\005\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:\Boinc\005\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
09:26:27 (44952): C:/Windows/system32/cmd.exe exited; CPU time 13089.906250
09:26:27 (44952): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 402181689 bytes.
Dumping objects ->
{3835542} normal block at 0x0000022583BC4CB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x00000225859DF610, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x00000225859E0B10, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x00000225859DF970, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x00000225859E0270, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x0000022583BC4A80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x0000022583C1B5B0, 140 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) : {3835453} normal block at 0x0000022583BBD1B0, 8 bytes long.
 Data: <   &#132;%   > 00 00 06 84 25 02 00 00 
{3834677} normal block at 0x0000022583C1C1E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000022583BBD5C0, 8 bytes long.
 Data: < &#214;&#186;&#131;%   > 20 D6 BA 83 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022583BB0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022583BB17A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000022583BC6170, 16 bytes long.
 Data: <&#248;e&#188;&#131;%           > F8 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022583BC5F40, 16 bytes long.
 Data: <&#208;e&#188;&#131;%           > D0 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022583BC1000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000022583BC5810, 16 bytes long.
 Data: <&#168;e&#188;&#131;%           > A8 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022583BC5CC0, 16 bytes long.
 Data: < e&#188;&#131;%           > 80 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022583BC61C0, 16 bytes long.
 Data: <Xe&#188;&#131;%           > 58 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022583BC5B80, 16 bytes long.
 Data: <0e&#188;&#131;%           > 30 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022583BC4A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000022583BC5770, 16 bytes long.
 Data: <X &#187;&#131;%           > 58 06 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022583BC1180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000022583BC5900, 16 bytes long.
 Data: <0 &#187;&#131;%           > 30 06 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022583BC5540, 16 bytes long.
 Data: <  &#187;&#131;%           > 08 06 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022583BC5B30, 16 bytes long.
 Data: <&#224; &#187;&#131;%           > E0 05 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022583BC5A90, 16 bytes long.
 Data: <&#184; &#187;&#131;%           > B8 05 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022583BC5A40, 16 bytes long.
 Data: <  &#187;&#131;%           > 90 05 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022583BC5310, 16 bytes long.
 Data: <h &#187;&#131;%           > 68 05 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022583BC14E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000022583BC5AE0, 16 bytes long.
 Data: <@ &#187;&#131;%           > 40 05 BB 83 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022583BB0540, 320 bytes long.
 Data: <&#224;Z&#188;&#131;%   &#224; &#188;&#131;%   > E0 5A BC 83 25 02 00 00 E0 14 BC 83 25 02 00 00 
{270} normal block at 0x0000022583BC53B0, 16 bytes long.
 Data: < e&#188;&#131;%           > 10 65 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022583BC54F0, 16 bytes long.
 Data: <&#232;d&#188;&#131;%           > E8 64 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022583BC0BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000022583BC59F0, 16 bytes long.
 Data: <&#192;d&#188;&#131;%           > C0 64 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022583BC13C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000022583BC56D0, 16 bytes long.
 Data: < d&#188;&#131;%           > 08 64 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022583BC5EF0, 16 bytes long.
 Data: <&#224;c&#188;&#131;%           > E0 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022583BC5680, 16 bytes long.
 Data: <&#184;c&#188;&#131;%           > B8 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022583BC59A0, 16 bytes long.
 Data: < c&#188;&#131;%           > 90 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022583BC5EA0, 16 bytes long.
 Data: <hc&#188;&#131;%           > 68 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022583BC5E50, 16 bytes long.
 Data: <@c&#188;&#131;%           > 40 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022583BC5450, 16 bytes long.
 Data: < N&#188;&#131;%           > 00 4E BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022583BC4E00, 40 bytes long.
 Data: <PT&#188;&#131;%    J&#188;&#131;%   > 50 54 BC 83 25 02 00 00 80 4A BC 83 25 02 00 00 
{256} normal block at 0x0000022583BC5E00, 16 bytes long.
 Data: < c&#188;&#131;%           > 20 63 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022583BC5720, 16 bytes long.
 Data: <&#248;b&#188;&#131;%           > F8 62 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022583BC1120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000022583BC55E0, 16 bytes long.
 Data: <&#208;b&#188;&#131;%           > D0 62 BC 83 25 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022583BC62D0, 992 bytes long.
 Data: <&#224;U&#188;&#131;%     &#188;&#131;%   > E0 55 BC 83 25 02 00 00 20 11 BC 83 25 02 00 00 
{88} normal block at 0x0000022583BC0B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000022583BBD160, 16 bytes long.
 Data: < &#197;&#186;&#131;%           > 20 C5 BA 83 25 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022583BAC520, 40 bytes long.
 Data: <`&#209;&#187;&#131;%     &#188;&#131;%   > 60 D1 BB 83 25 02 00 00 80 0B BC 83 25 02 00 00 
{65} normal block at 0x0000022583BBD840, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022583BBD890, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022583BBD430, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022583BBD110, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022583BBD3E0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022583BBD0C0, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022583BBD390, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022583BBD020, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022583BBCFD0, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022583BBD070, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra