Task 38601998

Name MCL1_A26_A28_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0955_1
Workunit 31556474
Created 9 Apr 2026, 20:12:45 UTC
Sent 9 Apr 2026, 20:12:51 UTC
Report deadline 14 Apr 2026, 20:12:51 UTC
Received 9 Apr 2026, 23:30:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 3 hours 4 min 10 sec
CPU time 3 hours 3 min 23 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 532.43 MB
Peak swap size 12.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:26:42 (45496): wrapper (7.9.26016): starting
22:26:42 (45496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
22:26:45 (45496): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:26:45 (45496): 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
01:29:59 (45496): C:/Windows/system32/cmd.exe exited; CPU time 11003.171875
01:29:59 (45496): 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: 238379805 bytes.
Dumping objects ->
{3835597} normal block at 0x000001BCE1192B30, 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 0x000001BCE1192660, 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 0x000001BCE1192740, 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 0x000001BCE11927B0, 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 0x000001BCE116E270, 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 0x000001BCE309FCB0, 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 0x000001BCE116D210, 8 bytes long.
 Data: <  &#221;&#226;&#188;   > 00 00 DD E2 BC 01 00 00 
{3833971} normal block at 0x000001BCE116DDA0, 8 bytes long.
 Data: <   &#227;&#188;   > 00 1C 0F E3 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001BCE1150820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BCE1151FE0, 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 0x000001BCE116DB20, 16 bytes long.
 Data: <8&#240; &#225;&#188;           > 38 F0 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BCE116D1C0, 16 bytes long.
 Data: < &#240; &#225;&#188;           > 10 F0 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BCE1165AA0, 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 0x000001BCE116DAD0, 16 bytes long.
 Data: <&#232;&#239; &#225;&#188;           > E8 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BCE116DA80, 16 bytes long.
 Data: <&#192;&#239; &#225;&#188;           > C0 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BCE116DC10, 16 bytes long.
 Data: < &#239; &#225;&#188;           > 98 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BCE116DA30, 16 bytes long.
 Data: <p&#239; &#225;&#188;           > 70 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BCE116E2E0, 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 0x000001BCE116D990, 16 bytes long.
 Data: < &#233; &#225;&#188;           > 18 E9 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BCE1165500, 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 0x000001BCE116DD50, 16 bytes long.
 Data: <&#240;&#232; &#225;&#188;           > F0 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BCE116D9E0, 16 bytes long.
 Data: <&#200;&#232; &#225;&#188;           > C8 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BCE116DF30, 16 bytes long.
 Data: <&#160;&#232; &#225;&#188;           > A0 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BCE116D8F0, 16 bytes long.
 Data: <x&#232; &#225;&#188;           > 78 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BCE116D940, 16 bytes long.
 Data: <P&#232; &#225;&#188;           > 50 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCE116D5D0, 16 bytes long.
 Data: <(&#232; &#225;&#188;           > 28 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCE11654A0, 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 0x000001BCE116D170, 16 bytes long.
 Data: < &#232; &#225;&#188;           > 00 E8 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCE116E800, 320 bytes long.
 Data: <p&#209; &#225;&#188;   &#160;T &#225;&#188;   > 70 D1 16 E1 BC 01 00 00 A0 54 16 E1 BC 01 00 00 
{281} normal block at 0x000001BCE116DEE0, 16 bytes long.
 Data: <P&#239; &#225;&#188;           > 50 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BCE116D350, 16 bytes long.
 Data: <(&#239; &#225;&#188;           > 28 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BCE11662E0, 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 0x000001BCE116DBC0, 16 bytes long.
 Data: < &#239; &#225;&#188;           > 00 EF 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCE11660A0, 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 0x000001BCE116D670, 16 bytes long.
 Data: <H&#238; &#225;&#188;           > 48 EE 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCE116D0D0, 16 bytes long.
 Data: < &#238; &#225;&#188;           > 20 EE 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BCE116D8A0, 16 bytes long.
 Data: <&#248;&#237; &#225;&#188;           > F8 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BCE116D850, 16 bytes long.
 Data: <&#208;&#237; &#225;&#188;           > D0 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BCE116DE90, 16 bytes long.
 Data: <&#168;&#237; &#225;&#188;           > A8 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BCE116DD00, 16 bytes long.
 Data: < &#237; &#225;&#188;           > 80 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCE116D120, 16 bytes long.
 Data: <@&#231; &#225;&#188;           > 40 E7 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BCE116E740, 40 bytes long.
 Data: < &#209; &#225;&#188;   &#176;&#252;	&#227;&#188;   > 20 D1 16 E1 BC 01 00 00 B0 FC 09 E3 BC 01 00 00 
{267} normal block at 0x000001BCE116DDF0, 16 bytes long.
 Data: <`&#237; &#225;&#188;           > 60 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BCE116D620, 16 bytes long.
 Data: <8&#237; &#225;&#188;           > 38 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BCE1165560, 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 0x000001BCE116DCB0, 16 bytes long.
 Data: < &#237; &#225;&#188;           > 10 ED 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BCE116ED10, 992 bytes long.
 Data: <&#176;&#220; &#225;&#188;   `U &#225;&#188;   > B0 DC 16 E1 BC 01 00 00 60 55 16 E1 BC 01 00 00 
{99} normal block at 0x000001BCE1166160, 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 0x000001BCE116D6C0, 16 bytes long.
 Data: <&#192;&#227; &#225;&#188;           > C0 E3 16 E1 BC 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001BCE116E3C0, 40 bytes long.
 Data: <&#192;&#214; &#225;&#188;   `a &#225;&#188;   > C0 D6 16 E1 BC 01 00 00 60 61 16 E1 BC 01 00 00 
{76} normal block at 0x000001BCE115DDA0, 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 0x000001BCE115DCB0, 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 0x000001BCE115DC60, 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 0x000001BCE115DC10, 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 0x000001BCE115E700, 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 0x000001BCE115E660, 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 0x000001BCE115E5C0, 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 0x000001BCE115E570, 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 0x000001BCE115E480, 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 0x000001BCE115E7A0, 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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