Task 38606603

Name MCL1_A25_A18_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND3995_0
Workunit 31560378
Created 14 Apr 2026, 8:10:13 UTC
Sent 14 Apr 2026, 8:15:30 UTC
Report deadline 19 Apr 2026, 8:15:30 UTC
Received 14 Apr 2026, 11:16:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 2 hours 41 min 5 sec
CPU time 2 hours 41 min 2 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 539.22 MB
Peak swap size 12.92 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:35:31 (187748): wrapper (7.9.26016): starting
10:35:31 (187748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
10:35:34 (187748): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:35:34 (187748): 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
13:15:49 (187748): C:/Windows/system32/cmd.exe exited; CPU time 9662.046875
13:15:49 (187748): 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: 207286315 bytes.
Dumping objects ->
{3835597} normal block at 0x00000237844F3B00, 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 0x00000237844F4200, 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 0x00000237844F3D30, 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 0x00000237844F3A90, 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 0x00000237826ACA90, 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 0x0000023784542EC0, 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 0x00000237826A9A10, 8 bytes long.
 Data: <  &#170;&#130;7   > 00 00 AA 82 37 02 00 00 
{3833971} normal block at 0x00000237826A93D0, 8 bytes long.
 Data: <&#192; Y&#132;7   > C0 0A 59 84 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000237826931D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000023782693BA0, 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 0x00000237826A9880, 16 bytes long.
 Data: <&#248;&#218;j&#130;7           > F8 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000237826A9C40, 16 bytes long.
 Data: <&#208;&#218;j&#130;7           > D0 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000237826A72D0, 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 0x00000237826A95B0, 16 bytes long.
 Data: <&#168;&#218;j&#130;7           > A8 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000237826A94C0, 16 bytes long.
 Data: < &#218;j&#130;7           > 80 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000237826AA140, 16 bytes long.
 Data: <X&#218;j&#130;7           > 58 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000237826AA2D0, 16 bytes long.
 Data: <0&#218;j&#130;7           > 30 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000237826ACDA0, 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 0x00000237826AA0A0, 16 bytes long.
 Data: <&#248;&#210;j&#130;7           > F8 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000237826A7390, 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 0x00000237826AA000, 16 bytes long.
 Data: <&#208;&#210;j&#130;7           > D0 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237826A9FB0, 16 bytes long.
 Data: <&#168;&#210;j&#130;7           > A8 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237826AA0F0, 16 bytes long.
 Data: < &#210;j&#130;7           > 80 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000237826A9830, 16 bytes long.
 Data: <X&#210;j&#130;7           > 58 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237826A9BF0, 16 bytes long.
 Data: <0&#210;j&#130;7           > 30 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237826A9E20, 16 bytes long.
 Data: < &#210;j&#130;7           > 08 D2 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000237826A7150, 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 0x00000237826A9DD0, 16 bytes long.
 Data: <&#224;&#209;j&#130;7           > E0 D1 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237826AD1E0, 320 bytes long.
 Data: <&#208; j&#130;7   Pqj&#130;7   > D0 9D 6A 82 37 02 00 00 50 71 6A 82 37 02 00 00 
{281} normal block at 0x00000237826A97E0, 16 bytes long.
 Data: < &#218;j&#130;7           > 10 DA 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237826A9D30, 16 bytes long.
 Data: <&#232;&#217;j&#130;7           > E8 D9 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237826A7270, 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 0x00000237826A96A0, 16 bytes long.
 Data: <&#192;&#217;j&#130;7           > C0 D9 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000237826A7B70, 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 0x00000237826A9F10, 16 bytes long.
 Data: < &#217;j&#130;7           > 08 D9 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237826AA280, 16 bytes long.
 Data: <&#224;&#216;j&#130;7           > E0 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237826A9BA0, 16 bytes long.
 Data: <&#184;&#216;j&#130;7           > B8 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237826A9B00, 16 bytes long.
 Data: < &#216;j&#130;7           > 90 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237826A9E70, 16 bytes long.
 Data: <h&#216;j&#130;7           > 68 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237826A9B50, 16 bytes long.
 Data: <@&#216;j&#130;7           > 40 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000237826AA050, 16 bytes long.
 Data: <&#224;&#203;j&#130;7           > E0 CB 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237826ACBE0, 40 bytes long.
 Data: <P&#160;j&#130;7   &#192;.T&#132;7   > 50 A0 6A 82 37 02 00 00 C0 2E 54 84 37 02 00 00 
{267} normal block at 0x00000237826A9790, 16 bytes long.
 Data: < &#216;j&#130;7           > 20 D8 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237826A9AB0, 16 bytes long.
 Data: <&#248;&#215;j&#130;7           > F8 D7 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237826A7810, 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 0x00000237826A9F60, 16 bytes long.
 Data: <&#208;&#215;j&#130;7           > D0 D7 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000237826AD7D0, 992 bytes long.
 Data: <`&#159;j&#130;7    xj&#130;7   > 60 9F 6A 82 37 02 00 00 10 78 6A 82 37 02 00 00 
{99} normal block at 0x00000237826A76F0, 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 0x00000237826A9650, 16 bytes long.
 Data: < &#203;j&#130;7           > 00 CB 6A 82 37 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000237826ACB00, 40 bytes long.
 Data: <P&#150;j&#130;7   &#240;vj&#130;7   > 50 96 6A 82 37 02 00 00 F0 76 6A 82 37 02 00 00 
{76} normal block at 0x00000237826A0440, 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 0x00000237826A03A0, 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 0x00000237826A0350, 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 0x000002378269FE50, 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 0x000002378269FDB0, 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 0x00000237826A01C0, 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 0x00000237826A0300, 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 0x000002378269FEA0, 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 0x000002378269FE00, 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 0x000002378269FC70, 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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