Task 38602924

Name PTP1B_A04_A05_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND8897_0
Workunit 31557255
Created 10 Apr 2026, 9:14:17 UTC
Sent 10 Apr 2026, 9:14:18 UTC
Report deadline 15 Apr 2026, 9:14:18 UTC
Received 10 Apr 2026, 13:35:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 4 hours 21 min 24 sec
CPU time 4 hours 24 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 104,762.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.66 MB
Peak swap size 13.14 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:16:26 (51376): wrapper (7.9.26016): starting
11:16:26 (51376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
11:16:30 (51376): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:16:30 (51376): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex&#130;cutable ou un fichier de commandes.
  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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:35:07 (51376): C:/Windows/system32/cmd.exe exited; CPU time 15844.156250
15:35:07 (51376): 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: 334186039 bytes.
Dumping objects ->
{3835597} normal block at 0x000001981A5BE450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000001981A5BE300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x000001981A5BE610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835564} normal block at 0x000001981A5BDEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001981A4EDA50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835522} normal block at 0x000001981C412810, 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) : {3835509} normal block at 0x000001981A4ED750, 8 bytes long.
 Data: <        > 00 00 19 1C 98 01 00 00 
{3833971} normal block at 0x000001981A4ECDF0, 8 bytes long.
 Data: <&#160;iQ     > A0 69 51 1A 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001981A4D3610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001981A4D3C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001981A4ED480, 16 bytes long.
 Data: < &#230;N             > 18 E6 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001981A4ED390, 16 bytes long.
 Data: <&#240;&#229;N             > F0 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001981A4E70E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001981A4ECDA0, 16 bytes long.
 Data: <&#200;&#229;N             > C8 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001981A4ECD00, 16 bytes long.
 Data: <&#160;&#229;N             > A0 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001981A4ED340, 16 bytes long.
 Data: <x&#229;N             > 78 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001981A4ECB20, 16 bytes long.
 Data: <P&#229;N             > 50 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001981A4EDF20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001981A4ED2A0, 16 bytes long.
 Data: <&#216;&#225;N             > D8 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001981A4E79E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001981A4ECAD0, 16 bytes long.
 Data: <&#176;&#225;N             > B0 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001981A4ED1B0, 16 bytes long.
 Data: < &#225;N             > 88 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001981A4ED160, 16 bytes long.
 Data: <`&#225;N             > 60 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001981A4ECD50, 16 bytes long.
 Data: <8&#225;N             > 38 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001981A4ED700, 16 bytes long.
 Data: < &#225;N             > 10 E1 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001981A4ED250, 16 bytes long.
 Data: <&#232;&#224;N             > E8 E0 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001981A4E72C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001981A4ECC10, 16 bytes long.
 Data: <&#192;&#224;N             > C0 E0 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001981A4EE0C0, 320 bytes long.
 Data: < &#204;N     &#192;rN     > 10 CC 4E 1A 98 01 00 00 C0 72 4E 1A 98 01 00 00 
{281} normal block at 0x000001981A4ED6B0, 16 bytes long.
 Data: <0&#229;N             > 30 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001981A4EC8F0, 16 bytes long.
 Data: < &#229;N             > 08 E5 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001981A4E78C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001981A4ECEE0, 16 bytes long.
 Data: <&#224;&#228;N             > E0 E4 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001981A4E7860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001981A4ECCB0, 16 bytes long.
 Data: <(&#228;N             > 28 E4 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001981A4EC940, 16 bytes long.
 Data: < &#228;N             > 00 E4 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001981A4ED520, 16 bytes long.
 Data: <&#216;&#227;N             > D8 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001981A4ED840, 16 bytes long.
 Data: <&#176;&#227;N             > B0 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001981A4ED0C0, 16 bytes long.
 Data: < &#227;N             > 88 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001981A4ECE90, 16 bytes long.
 Data: <`&#227;N             > 60 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001981A4ECB70, 16 bytes long.
 Data: <&#160;&#219;N             > A0 DB 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001981A4EDBA0, 40 bytes long.
 Data: <p&#203;N      (A     > 70 CB 4E 1A 98 01 00 00 10 28 41 1C 98 01 00 00 
{267} normal block at 0x000001981A4ED7F0, 16 bytes long.
 Data: <@&#227;N             > 40 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001981A4ED070, 16 bytes long.
 Data: < &#227;N             > 18 E3 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001981A4E7260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001981A4ECA30, 16 bytes long.
 Data: <&#240;&#226;N             > F0 E2 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001981A4EE2F0, 992 bytes long.
 Data: <0&#202;N     `rN     > 30 CA 4E 1A 98 01 00 00 60 72 4E 1A 98 01 00 00 
{99} normal block at 0x000001981A4E77A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001981A4ED660, 16 bytes long.
 Data: <0&#219;N             > 30 DB 4E 1A 98 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001981A4EDB30, 40 bytes long.
 Data: <`&#214;N     &#160;wN     > 60 D6 4E 1A 98 01 00 00 A0 77 4E 1A 98 01 00 00 
{76} normal block at 0x000001981A4DFC20, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001981A4DFB80, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001981A4DFAE0, 16 bytes long.
 Data: <&#248;W&#154; &#246;           > F8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001981A4DF9F0, 16 bytes long.
 Data: <&#216;W&#154; &#246;           > D8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001981A4DFA90, 16 bytes long.
 Data: <P &#154; &#246;           > 50 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001981A4DFB30, 16 bytes long.
 Data: <0 &#154; &#246;           > 30 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001981A4DF9A0, 16 bytes long.
 Data: <&#224; &#154; &#246;           > E0 02 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001981A4DF950, 16 bytes long.
 Data: <  &#154; &#246;           > 10 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001981A4DF900, 16 bytes long.
 Data: <p &#154; &#246;           > 70 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001981A4DF8B0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 98 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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