Task 38642045

Name shp2_A20_A10_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND7181_1
Workunit 31586954
Created 4 May 2026, 11:18:38 UTC
Sent 4 May 2026, 11:18:41 UTC
Report deadline 9 May 2026, 11:18:41 UTC
Received 9 May 2026, 11:37:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629206
Run time 12 hours 44 min 57 sec
CPU time 12 hours 44 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,851.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 819.35 MB
Peak swap size 5.67 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:19:42 (3836): wrapper (7.9.26016): starting
12:19:42 (3836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
12:19:43 (3836): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:19:43 (3836): 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\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835524} normal block at 0x000001DB596DD290, 8 bytes long.
 Data: <   Y    > 00 00 BE 59 DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001DB596CD830, 1080 bytes long.
 Data: <                > C0 87 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DB596D14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:54:48 (44664): wrapper (7.9.26016): starting
16:54:48 (44664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850207} normal block at 0x00000234576AD380, 8 bytes long.
 Data: <  eW4   > 00 00 65 57 34 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000002345769D830, 1080 bytes long.
 Data: <LV              > 4C 56 00 00 CD CD CD CD F4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000234576A0EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:38:22 (49284): wrapper (7.9.26016): starting
17:38:22 (49284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850207} normal block at 0x00000202AB06DDC0, 8 bytes long.
 Data: <        > 00 00 F2 AA 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x00000202ACBCEB70, 1080 bytes long.
 Data: <                > A0 BF 00 00 CD CD CD CD 84 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000202AB060810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:31:50 (49304): wrapper (7.9.26016): starting
22:31:50 (49304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
19:21:55 (29340): wrapper (7.9.26016): starting
19:21:55 (29340): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:28:06 (29340): C:/Windows/system32/cmd.exe exited; CPU time 10898.718750
22:28:06 (29340): 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: 216023572 bytes.
Dumping objects ->
{3850295} normal block at 0x000002BC5B33C7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850284} normal block at 0x000002BC5B33C8B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850273} normal block at 0x000002BC5B33C760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850262} normal block at 0x000002BC59740530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850251} normal block at 0x000002BC597404C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850220} normal block at 0x000002BC5B3854E0, 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) : {3850207} normal block at 0x000002BC5973DC20, 8 bytes long.
 Data: <  mY&#188;   > 00 00 6D 59 BC 02 00 00 
{3848650} normal block at 0x000002BC5973D5E0, 8 bytes long.
 Data: < 1>[&#188;   > 10 31 3E 5B BC 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002BC59730AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002BC59731AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002BC59745EC0, 16 bytes long.
 Data: <XgtY&#188;           > 58 67 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BC59746370, 16 bytes long.
 Data: <0gtY&#188;           > 30 67 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BC59741680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002BC59745BF0, 16 bytes long.
 Data: < gtY&#188;           > 08 67 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BC597457E0, 16 bytes long.
 Data: <&#224;ftY&#188;           > E0 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BC59745D30, 16 bytes long.
 Data: <&#184;ftY&#188;           > B8 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BC59745510, 16 bytes long.
 Data: < ftY&#188;           > 90 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BC59740A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002BC59746320, 16 bytes long.
 Data: <h sY&#188;           > 68 08 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BC59740F00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002BC59745830, 16 bytes long.
 Data: <@ sY&#188;           > 40 08 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BC59745970, 16 bytes long.
 Data: <  sY&#188;           > 18 08 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BC59746000, 16 bytes long.
 Data: <&#240; sY&#188;           > F0 07 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BC59745C90, 16 bytes long.
 Data: <&#200; sY&#188;           > C8 07 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BC597462D0, 16 bytes long.
 Data: <&#160; sY&#188;           > A0 07 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BC59745E70, 16 bytes long.
 Data: <x sY&#188;           > 78 07 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BC59740C60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002BC59745E20, 16 bytes long.
 Data: <P sY&#188;           > 50 07 73 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BC59730750, 320 bytes long.
 Data: < ^tY&#188;   ` tY&#188;   > 20 5E 74 59 BC 02 00 00 60 0C 74 59 BC 02 00 00 
{279} normal block at 0x000002BC597456A0, 16 bytes long.
 Data: <pftY&#188;           > 70 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BC59745FB0, 16 bytes long.
 Data: <HftY&#188;           > 48 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BC59741920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002BC597463C0, 16 bytes long.
 Data: < ftY&#188;           > 20 66 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BC59740D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002BC59745600, 16 bytes long.
 Data: <hetY&#188;           > 68 65 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BC59745F60, 16 bytes long.
 Data: <@etY&#188;           > 40 65 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BC59745A60, 16 bytes long.
 Data: < etY&#188;           > 18 65 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BC59745470, 16 bytes long.
 Data: <&#240;dtY&#188;           > F0 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BC59745920, 16 bytes long.
 Data: <&#200;dtY&#188;           > C8 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BC59745F10, 16 bytes long.
 Data: <&#160;dtY&#188;           > A0 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BC597454C0, 16 bytes long.
 Data: <&#208; tY&#188;           > D0 07 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BC597407D0, 40 bytes long.
 Data: <&#192;TtY&#188;   &#224;T8[&#188;   > C0 54 74 59 BC 02 00 00 E0 54 38 5B BC 02 00 00 
{265} normal block at 0x000002BC59745CE0, 16 bytes long.
 Data: < dtY&#188;           > 80 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BC59745B50, 16 bytes long.
 Data: <XdtY&#188;           > 58 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BC59741860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002BC59745C40, 16 bytes long.
 Data: <0dtY&#188;           > 30 64 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BC59746430, 992 bytes long.
 Data: <@\tY&#188;   ` tY&#188;   > 40 5C 74 59 BC 02 00 00 60 18 74 59 BC 02 00 00 
{97} normal block at 0x000002BC59740D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002BC5973DD60, 16 bytes long.
 Data: <  tY&#188;           > 10 06 74 59 BC 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002BC59740610, 40 bytes long.
 Data: <`&#221;sY&#188;     tY&#188;   > 60 DD 73 59 BC 02 00 00 20 0D 74 59 BC 02 00 00 
{74} normal block at 0x000002BC5973DAE0, 16 bytes long.
 Data: < &#234;&#191;&#251;&#246;           > 80 EA BF FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002BC5973D3B0, 16 bytes long.
 Data: <@&#233;&#191;&#251;&#246;           > 40 E9 BF FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BC5973D270, 16 bytes long.
 Data: <&#248;W&#188;&#251;&#246;           > F8 57 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BC5973D6D0, 16 bytes long.
 Data: <&#216;W&#188;&#251;&#246;           > D8 57 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BC5973DE50, 16 bytes long.
 Data: <P &#188;&#251;&#246;           > 50 04 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BC5973DB30, 16 bytes long.
 Data: <0 &#188;&#251;&#246;           > 30 04 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BC5973D8B0, 16 bytes long.
 Data: <&#224; &#188;&#251;&#246;           > E0 02 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BC5973D220, 16 bytes long.
 Data: <  &#188;&#251;&#246;           > 10 04 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BC5973D360, 16 bytes long.
 Data: <p &#188;&#251;&#246;           > 70 04 BC FB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BC5973D860, 16 bytes long.
 Data: < &#192;&#186;&#251;&#246;           > 18 C0 BA FB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra