Task 38607746

Name MCL1_A08_A10_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND2351_0
Workunit 31561189
Created 14 Apr 2026, 13:23:16 UTC
Sent 14 Apr 2026, 13:23:25 UTC
Report deadline 19 Apr 2026, 13:23:25 UTC
Received 14 Apr 2026, 16:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 2 hours 55 min 47 sec
CPU time 2 hours 57 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.79 MB
Peak swap size 12.67 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:25:22 (30372): wrapper (7.9.26016): starting
15:25:22 (30372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
15:25:23 (30372): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:23 (30372): 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:\ProgramData\BOINC\slots\8\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\8\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
18:18:48 (30372): C:/Windows/system32/cmd.exe exited; CPU time 10667.031250
18:18:48 (30372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 165916953 bytes.
Dumping objects ->
{3835318} normal block at 0x0000011D6363E110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000011D6363DCB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000011D6363DD90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x0000011D6363D8C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000011D60DF4EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x0000011D6368B730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000011D6369E8A0, 102 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) : {3835229} normal block at 0x0000011D60DE9470, 8 bytes long.
 Data: <   a    > 00 00 1C 61 1D 01 00 00 
{3834583} normal block at 0x0000011D6369F710, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000011D60DE9C90, 8 bytes long.
 Data: <&#176;&#159;&#225;`    > B0 9F E1 60 1D 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000011D60DE1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000011D60DE9FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000011D60DF6270, 16 bytes long.
 Data: <Xu&#223;`            > 58 75 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000011D60DF65E0, 16 bytes long.
 Data: <0u&#223;`            > 30 75 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000011D60DF22C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000011D60DF6540, 16 bytes long.
 Data: < u&#223;`            > 08 75 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000011D60DF6770, 16 bytes long.
 Data: <&#224;t&#223;`            > E0 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011D60DF7030, 16 bytes long.
 Data: <&#184;t&#223;`            > B8 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000011D60DF6E50, 16 bytes long.
 Data: < t&#223;`            > 90 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000011D60DF4CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000011D60DF6810, 16 bytes long.
 Data: <x &#222;`            > 78 07 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011D60DF2AA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000011D60DF6E00, 16 bytes long.
 Data: <P &#222;`            > 50 07 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011D60DF6EF0, 16 bytes long.
 Data: <( &#222;`            > 28 07 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011D60DF6AE0, 16 bytes long.
 Data: <  &#222;`            > 00 07 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011D60DF6DB0, 16 bytes long.
 Data: <&#216; &#222;`            > D8 06 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011D60DF6950, 16 bytes long.
 Data: <&#176; &#222;`            > B0 06 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011D60DF6F90, 16 bytes long.
 Data: <  &#222;`            > 88 06 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011D60DF2080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000011D60DF6B30, 16 bytes long.
 Data: <` &#222;`            > 60 06 DE 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011D60DE0660, 320 bytes long.
 Data: <0k&#223;`      &#223;`    > 30 6B DF 60 1D 01 00 00 80 20 DF 60 1D 01 00 00 
{280} normal block at 0x0000011D60DF6D60, 16 bytes long.
 Data: <pt&#223;`            > 70 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011D60DF7120, 16 bytes long.
 Data: <Ht&#223;`            > 48 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011D60DF27A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000011D60DF62C0, 16 bytes long.
 Data: < t&#223;`            > 20 74 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011D60DF1FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000011D60DF6D10, 16 bytes long.
 Data: <hs&#223;`            > 68 73 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011D60DF6CC0, 16 bytes long.
 Data: <@s&#223;`            > 40 73 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000011D60DF6C70, 16 bytes long.
 Data: < s&#223;`            > 18 73 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011D60DF6590, 16 bytes long.
 Data: <&#240;r&#223;`            > F0 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011D60DF66D0, 16 bytes long.
 Data: <&#200;r&#223;`            > C8 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011D60DF6C20, 16 bytes long.
 Data: <&#160;r&#223;`            > A0 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011D60DF6A90, 16 bytes long.
 Data: <&#176;P&#223;`            > B0 50 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011D60DF50B0, 40 bytes long.
 Data: < j&#223;`    0&#183;hc    > 90 6A DF 60 1D 01 00 00 30 B7 68 63 1D 01 00 00 
{266} normal block at 0x0000011D60DF63B0, 16 bytes long.
 Data: < r&#223;`            > 80 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011D60DF70D0, 16 bytes long.
 Data: <Xr&#223;`            > 58 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011D60DF1F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000011D60DF6A40, 16 bytes long.
 Data: <0r&#223;`            > 30 72 DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011D60DF7230, 992 bytes long.
 Data: <@j&#223;`      &#223;`    > 40 6A DF 60 1D 01 00 00 00 1F DF 60 1D 01 00 00 
{98} normal block at 0x0000011D60DF26E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000011D60DE8E30, 16 bytes long.
 Data: <&#208;O&#223;`            > D0 4F DF 60 1D 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000011D60DF4FD0, 40 bytes long.
 Data: <0&#142;&#222;`    &#224;&&#223;`    > 30 8E DE 60 1D 01 00 00 E0 26 DF 60 1D 01 00 00 
{75} normal block at 0x0000011D60DE8F70, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000011D60DE9510, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000011D60DE9600, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000011D60DE8E80, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000011D60DE9830, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000011D60DE9560, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000011D60DE9C40, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000011D60DE9790, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011D60DE96A0, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011D60DE9380, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra