Task 38629710

Name MCL1_RE_A06_A28_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND9676_0
Workunit 31579134
Created 25 Apr 2026, 6:51:34 UTC
Sent 25 Apr 2026, 6:51:38 UTC
Report deadline 30 Apr 2026, 6:51:38 UTC
Received 25 Apr 2026, 17:15:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 53 min 36 sec
CPU time 1 hours 31 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.03 MB
Peak swap size 6.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:21:35 (18236): wrapper (7.9.26016): starting
17:21:35 (18236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
17:21:36 (18236): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:36 (18236): 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\3\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\3\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
19:14:39 (18236): C:/Windows/system32/cmd.exe exited; CPU time 5478.343750
19:14:39 (18236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 110446529 bytes.
Dumping objects ->
{3835225} normal block at 0x000001489E4D5970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001489E4D5190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001489C856660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001489C856580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001489C856510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001489E42E060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001489C8AEC00, 141 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) : {3835136} normal block at 0x000001489C84E7C0, 8 bytes long.
 Data: <  &#218;&#156;H   > 00 00 DA 9C 48 01 00 00 
{3834539} normal block at 0x000001489C8AEB30, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001489C84E770, 8 bytes long.
 Data: < &#234;&#146;&#156;H   > 00 EA 92 9C 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001489C843450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001489C83CDE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001489C8572C0, 16 bytes long.
 Data: <  &#133;&#156;H           > 18 18 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001489C857040, 16 bytes long.
 Data: <&#240; &#133;&#156;H           > F0 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001489C852080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001489C857540, 16 bytes long.
 Data: <&#200; &#133;&#156;H           > C8 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001489C856B40, 16 bytes long.
 Data: <&#160; &#133;&#156;H           > A0 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001489C857810, 16 bytes long.
 Data: <x &#133;&#156;H           > 78 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001489C857220, 16 bytes long.
 Data: <P &#133;&#156;H           > 50 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001489C856740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001489C856910, 16 bytes long.
 Data: <&#248;&#221;&#131;&#156;H           > F8 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001489C852020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001489C857630, 16 bytes long.
 Data: <&#208;&#221;&#131;&#156;H           > D0 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001489C857180, 16 bytes long.
 Data: <&#168;&#221;&#131;&#156;H           > A8 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001489C856DC0, 16 bytes long.
 Data: < &#221;&#131;&#156;H           > 80 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001489C8574A0, 16 bytes long.
 Data: <X&#221;&#131;&#156;H           > 58 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001489C856BE0, 16 bytes long.
 Data: <0&#221;&#131;&#156;H           > 30 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001489C8574F0, 16 bytes long.
 Data: < &#221;&#131;&#156;H           > 08 DD 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001489C851D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001489C8573B0, 16 bytes long.
 Data: <&#224;&#220;&#131;&#156;H           > E0 DC 83 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001489C83DCE0, 320 bytes long.
 Data: <&#176;s&#133;&#156;H     &#133;&#156;H   > B0 73 85 9C 48 01 00 00 20 1D 85 9C 48 01 00 00 
{274} normal block at 0x000001489C8575E0, 16 bytes long.
 Data: <0 &#133;&#156;H           > 30 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001489C856FF0, 16 bytes long.
 Data: <  &#133;&#156;H           > 08 17 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001489C852920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001489C857130, 16 bytes long.
 Data: <&#224; &#133;&#156;H           > E0 16 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001489C851DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001489C8577C0, 16 bytes long.
 Data: <( &#133;&#156;H           > 28 16 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001489C857310, 16 bytes long.
 Data: <  &#133;&#156;H           > 00 16 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001489C857400, 16 bytes long.
 Data: <&#216; &#133;&#156;H           > D8 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001489C8570E0, 16 bytes long.
 Data: <&#176; &#133;&#156;H           > B0 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001489C856F00, 16 bytes long.
 Data: <  &#133;&#156;H           > 88 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001489C8568C0, 16 bytes long.
 Data: <` &#133;&#156;H           > 60 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001489C856E60, 16 bytes long.
 Data: < b&#133;&#156;H           > 00 62 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001489C856200, 40 bytes long.
 Data: <`n&#133;&#156;H   `&#224;B&#158;H   > 60 6E 85 9C 48 01 00 00 60 E0 42 9E 48 01 00 00 
{260} normal block at 0x000001489C857090, 16 bytes long.
 Data: <@ &#133;&#156;H           > 40 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001489C8571D0, 16 bytes long.
 Data: <  &#133;&#156;H           > 18 15 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001489C851D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001489C856F50, 16 bytes long.
 Data: <&#240; &#133;&#156;H           > F0 14 85 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001489C8514F0, 992 bytes long.
 Data: <Po&#133;&#156;H     &#133;&#156;H   > 50 6F 85 9C 48 01 00 00 80 1D 85 9C 48 01 00 00 
{92} normal block at 0x000001489C8528C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001489C84F260, 16 bytes long.
 Data: <&#208;(&#132;&#156;H           > D0 28 84 9C 48 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001489C8428D0, 40 bytes long.
 Data: <`&#242;&#132;&#156;H   &#192;(&#133;&#156;H   > 60 F2 84 9C 48 01 00 00 C0 28 85 9C 48 01 00 00 
{69} normal block at 0x000001489C84E540, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001489C84EEA0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001489C84EE00, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001489C84ECC0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001489C84F080, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001489C84E900, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001489C84E3B0, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001489C84F030, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001489C84E6D0, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001489C84E680, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra