Task 38644599

Name MCL1_RE_A29_A01_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND6527_2
Workunit 31584444
Created 9 May 2026, 0:10:18 UTC
Sent 9 May 2026, 0:10:22 UTC
Report deadline 14 May 2026, 0:10:22 UTC
Received 9 May 2026, 2:19:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 2 hours 1 min 21 sec
CPU time 2 hours 1 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.64 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:11:06 (16304): wrapper (7.9.26016): starting
19:11:06 (16304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
19:11:07 (16304): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:07 (16304): 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.
tar: run.log: file changed as we read it
21:09:49 (16304): C:/Windows/system32/cmd.exe exited; CPU time 7281.312500
21:09:49 (16304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 85766901 bytes.
Dumping objects ->
{3835567} normal block at 0x000001CE146F38F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001CE146F3AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001CE146F3D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001CE146F3C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001CE146F3CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001CE163E7840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001CE146DD570, 235 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) : {3835478} normal block at 0x000001CE146ED7B0, 8 bytes long.
 Data: <  &#198; &#206;   > 00 00 C6 14 CE 01 00 00 
{3834701} normal block at 0x000001CE146DD6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001CE146ED3A0, 8 bytes long.
 Data: < >o &#206;   > 80 3E 6F 14 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CE146E15E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE146DEDB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CE146F5310, 16 bytes long.
 Data: <&#168;Zo &#206;           > A8 5A 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE146F5220, 16 bytes long.
 Data: < Zo &#206;           > 80 5A 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE146F0C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CE146F4AA0, 16 bytes long.
 Data: <XZo &#206;           > 58 5A 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE146F51D0, 16 bytes long.
 Data: <0Zo &#206;           > 30 5A 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE146F5270, 16 bytes long.
 Data: < Zo &#206;           > 08 5A 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE146F4960, 16 bytes long.
 Data: <&#224;Yo &#206;           > E0 59 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE146DFB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CE146F45A0, 16 bytes long.
 Data: <&#248;&#254;m &#206;           > F8 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE146F0B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CE146F4A50, 16 bytes long.
 Data: <&#208;&#254;m &#206;           > D0 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE146F4E10, 16 bytes long.
 Data: <&#168;&#254;m &#206;           > A8 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE146F4910, 16 bytes long.
 Data: < &#254;m &#206;           > 80 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE146F43C0, 16 bytes long.
 Data: <X&#254;m &#206;           > 58 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE146F4BE0, 16 bytes long.
 Data: <0&#254;m &#206;           > 30 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE146F4820, 16 bytes long.
 Data: < &#254;m &#206;           > 08 FE 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE146F00E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001CE146F49B0, 16 bytes long.
 Data: <&#224;&#253;m &#206;           > E0 FD 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE146DFDE0, 320 bytes long.
 Data: <&#176;Io &#206;   &#224; o &#206;   > B0 49 6F 14 CE 01 00 00 E0 00 6F 14 CE 01 00 00 
{272} normal block at 0x000001CE146F4DC0, 16 bytes long.
 Data: <&#192;Yo &#206;           > C0 59 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE146F4D70, 16 bytes long.
 Data: < Yo &#206;           > 98 59 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE146F0860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CE146F4C30, 16 bytes long.
 Data: <pYo &#206;           > 70 59 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE146F0020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CE146F4410, 16 bytes long.
 Data: <&#184;Xo &#206;           > B8 58 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE146F4CD0, 16 bytes long.
 Data: < Xo &#206;           > 90 58 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE146F4500, 16 bytes long.
 Data: <hXo &#206;           > 68 58 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE146F4640, 16 bytes long.
 Data: <@Xo &#206;           > 40 58 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE146F4690, 16 bytes long.
 Data: < Xo &#206;           > 18 58 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE146F48C0, 16 bytes long.
 Data: <&#240;Wo &#206;           > F0 57 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CE146F4780, 16 bytes long.
 Data: <p&#251;m &#206;           > 70 FB 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CE146DFB70, 40 bytes long.
 Data: < Go &#206;   @x> &#206;   > 80 47 6F 14 CE 01 00 00 40 78 3E 16 CE 01 00 00 
{258} normal block at 0x000001CE146F4F50, 16 bytes long.
 Data: <&#208;Wo &#206;           > D0 57 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CE146F4730, 16 bytes long.
 Data: <&#168;Wo &#206;           > A8 57 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CE146F0800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CE146F46E0, 16 bytes long.
 Data: < Wo &#206;           > 80 57 6F 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CE146F5780, 992 bytes long.
 Data: <&#224;Fo &#206;     o &#206;   > E0 46 6F 14 CE 01 00 00 00 08 6F 14 CE 01 00 00 
{90} normal block at 0x000001CE146F02C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CE146ED990, 16 bytes long.
 Data: <&#176;&#195;m &#206;           > B0 C3 6D 14 CE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CE146DC3B0, 40 bytes long.
 Data: < &#217;n &#206;   &#192; o &#206;   > 90 D9 6E 14 CE 01 00 00 C0 02 6F 14 CE 01 00 00 
{67} normal block at 0x000001CE146ED0D0, 16 bytes long.
 Data: < &#234;9 &#246;           > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE146ED490, 16 bytes long.
 Data: <@&#233;9 &#246;           > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE146ED1C0, 16 bytes long.
 Data: <&#248;W6 &#246;           > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CE146ECD10, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CE146ED800, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CE146ED5D0, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CE146ED300, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CE146ED030, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CE146ED120, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CE146ECCC0, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra