Task 38608413

Name MCL1_A02_A31_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND5267_1
Workunit 31561699
Created 14 Apr 2026, 15:59:22 UTC
Sent 14 Apr 2026, 16:01:15 UTC
Report deadline 19 Apr 2026, 16:01:15 UTC
Received 15 Apr 2026, 6:29:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 3 hours 33 min 5 sec
CPU time 3 hours 33 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.79 MB
Peak swap size 18.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
05:08:52 (28256): wrapper (7.9.26016): starting
05:08:52 (28256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
05:08:53 (28256): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:08:53 (28256): 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\2\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\2\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
08:29:11 (28256): C:/Windows/system32/cmd.exe exited; CPU time 12785.984375
08:29:11 (28256): 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: 365018809 bytes.
Dumping objects ->
{3835280} normal block at 0x00000149CD728AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x00000149CF5D6240, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x00000149CF5D5A00, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x00000149CF5D62A0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x00000149CF5D5160, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x00000149CD7285A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x00000149CD7500A0, 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) : {3835191} normal block at 0x00000149CD6F92A0, 8 bytes long.
 Data: <  i&#205;I   > 00 00 69 CD 49 01 00 00 
{3834554} normal block at 0x00000149CD74FAF0, 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 0x00000149CD6F9340, 8 bytes long.
 Data: <&#160;8a&#207;I   > A0 38 61 CF 49 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000149CD703AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000149CD6EAE40, 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 0x00000149CD7054E0, 16 bytes long.
 Data: <&#216;\p&#205;I           > D8 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000149CD705440, 16 bytes long.
 Data: <&#176;\p&#205;I           > B0 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000149CD6FF3C0, 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 0x00000149CD7053A0, 16 bytes long.
 Data: < \p&#205;I           > 88 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000149CD7051C0, 16 bytes long.
 Data: <`\p&#205;I           > 60 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000149CD7056C0, 16 bytes long.
 Data: <8\p&#205;I           > 38 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000149CD705120, 16 bytes long.
 Data: < \p&#205;I           > 10 5C 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000149CD6FDF10, 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 0x00000149CD705080, 16 bytes long.
 Data: < &#232;n&#205;I           > 88 E8 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000149CD7001A0, 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 0x00000149CD705210, 16 bytes long.
 Data: <`&#232;n&#205;I           > 60 E8 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000149CD705030, 16 bytes long.
 Data: <8&#232;n&#205;I           > 38 E8 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000149CD704A90, 16 bytes long.
 Data: < &#232;n&#205;I           > 10 E8 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000149CD704FE0, 16 bytes long.
 Data: <&#232;&#231;n&#205;I           > E8 E7 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000149CD704E50, 16 bytes long.
 Data: <&#192;&#231;n&#205;I           > C0 E7 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000149CD7050D0, 16 bytes long.
 Data: < &#231;n&#205;I           > 98 E7 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000149CD6FF540, 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 0x00000149CD7058F0, 16 bytes long.
 Data: <p&#231;n&#205;I           > 70 E7 6E CD 49 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000149CD6EE770, 320 bytes long.
 Data: <&#240;Xp&#205;I   @&#245;o&#205;I   > F0 58 70 CD 49 01 00 00 40 F5 6F CD 49 01 00 00 
{270} normal block at 0x00000149CD704E00, 16 bytes long.
 Data: <&#240;[p&#205;I           > F0 5B 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000149CD704EA0, 16 bytes long.
 Data: <&#200;[p&#205;I           > C8 5B 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000149CD7000E0, 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 0x00000149CD7052B0, 16 bytes long.
 Data: <&#160;[p&#205;I           > A0 5B 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000149CD6FF4E0, 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 0x00000149CD705800, 16 bytes long.
 Data: <&#232;Zp&#205;I           > E8 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000149CD705260, 16 bytes long.
 Data: <&#192;Zp&#205;I           > C0 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000149CD704CC0, 16 bytes long.
 Data: < Zp&#205;I           > 98 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000149CD705300, 16 bytes long.
 Data: <pZp&#205;I           > 70 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000149CD704C70, 16 bytes long.
 Data: <HZp&#205;I           > 48 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000149CD705670, 16 bytes long.
 Data: < Zp&#205;I           > 20 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000149CD705490, 16 bytes long.
 Data: < &#223;o&#205;I           > 80 DF 6F CD 49 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000149CD6FDF80, 40 bytes long.
 Data: < Tp&#205;I   &#160;&#133;r&#205;I   > 90 54 70 CD 49 01 00 00 A0 85 72 CD 49 01 00 00 
{256} normal block at 0x00000149CD704DB0, 16 bytes long.
 Data: < Zp&#205;I           > 00 5A 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000149CD704F90, 16 bytes long.
 Data: <&#216;Yp&#205;I           > D8 59 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000149CD6FFA20, 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 0x00000149CD704BD0, 16 bytes long.
 Data: <&#176;Yp&#205;I           > B0 59 70 CD 49 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000149CD7059B0, 992 bytes long.
 Data: <&#208;Kp&#205;I    &#250;o&#205;I   > D0 4B 70 CD 49 01 00 00 20 FA 6F CD 49 01 00 00 
{88} normal block at 0x00000149CD6FFB40, 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 0x00000149CD6F9ED0, 16 bytes long.
 Data: < &#227;o&#205;I           > 00 E3 6F CD 49 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000149CD6FE300, 40 bytes long.
 Data: <&#208;&#158;o&#205;I   @&#251;o&#205;I   > D0 9E 6F CD 49 01 00 00 40 FB 6F CD 49 01 00 00 
{65} normal block at 0x00000149CD6F9DE0, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000149CD6F9A20, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000149CD6F9160, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000149CD6F9B10, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000149CD6F90C0, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000149CD6F9D90, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000149CD6F9F70, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000149CD6F9F20, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000149CD6F9700, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000149CD6F9250, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra