Task 38626724

Name MCL1_RE_A42_A22_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND0557_0
Workunit 31576803
Created 24 Apr 2026, 9:28:36 UTC
Sent 24 Apr 2026, 9:31:21 UTC
Report deadline 29 Apr 2026, 9:31:21 UTC
Received 24 Apr 2026, 16:57:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 1 min 30 sec
CPU time 1 hours 58 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.47 MB
Peak swap size 24.78 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:56:35 (176448): wrapper (7.9.26016): starting
09:56:35 (176448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
09:56:36 (176448): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:56:36 (176448): 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\79\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\79\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
11:57:02 (176448): C:/Windows/system32/cmd.exe exited; CPU time 7091.046875
11:57:02 (176448): 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: 118131143 bytes.
Dumping objects ->
{3835319} normal block at 0x000002950A0F44E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000002950A0F40F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000002950A0F47F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000002950A0F4550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002950A0F4630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000002950A04D780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002950A0AEBF0, 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) : {3835230} normal block at 0x000002950813DC50, 8 bytes long.
 Data: <    &#149;   > 00 00 0D 08 95 02 00 00 
{3834578} normal block at 0x000002950A0AEEB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002950813D750, 8 bytes long.
 Data: <&#160;H  &#149;   > A0 48 12 0A 95 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029508130ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029508131F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000029508145D80, 16 bytes long.
 Data: <    &#149;           > 98 07 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000295081462D0, 16 bytes long.
 Data: <p   &#149;           > 70 07 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000295081413F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000029508145CE0, 16 bytes long.
 Data: <H   &#149;           > 48 07 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029508146A50, 16 bytes long.
 Data: <    &#149;           > 20 07 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029508146C30, 16 bytes long.
 Data: <&#248;   &#149;           > F8 06 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029508146280, 16 bytes long.
 Data: <&#208;   &#149;           > D0 06 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000295081446B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000029508146A00, 16 bytes long.
 Data: <&#168;	  &#149;           > A8 09 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000295081417B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000029508146140, 16 bytes long.
 Data: < 	  &#149;           > 80 09 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029508146780, 16 bytes long.
 Data: <X	  &#149;           > 58 09 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000295081460F0, 16 bytes long.
 Data: <0	  &#149;           > 30 09 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029508145F60, 16 bytes long.
 Data: < 	  &#149;           > 08 09 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000295081469B0, 16 bytes long.
 Data: <&#224;   &#149;           > E0 08 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029508146730, 16 bytes long.
 Data: <&#184;   &#149;           > B8 08 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029508141270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000295081460A0, 16 bytes long.
 Data: <    &#149;           > 90 08 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029508140890, 320 bytes long.
 Data: <&#160;`  &#149;   p   &#149;   > A0 60 14 08 95 02 00 00 70 12 14 08 95 02 00 00 
{276} normal block at 0x0000029508146050, 16 bytes long.
 Data: <&#176;   &#149;           > B0 06 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029508146960, 16 bytes long.
 Data: <    &#149;           > 88 06 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000295081411B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000029508146230, 16 bytes long.
 Data: <`   &#149;           > 60 06 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029508141090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000029508146820, 16 bytes long.
 Data: <&#168;   &#149;           > A8 05 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029508146910, 16 bytes long.
 Data: <    &#149;           > 80 05 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029508145D30, 16 bytes long.
 Data: <X   &#149;           > 58 05 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029508146AF0, 16 bytes long.
 Data: <0   &#149;           > 30 05 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029508146410, 16 bytes long.
 Data: <    &#149;           > 08 05 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000295081466E0, 16 bytes long.
 Data: <&#224;   &#149;           > E0 04 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000295081468C0, 16 bytes long.
 Data: <pA  &#149;           > 70 41 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029508144170, 40 bytes long.
 Data: <&#192;h  &#149;    &#215;  &#149;   > C0 68 14 08 95 02 00 00 80 D7 04 0A 95 02 00 00 
{262} normal block at 0x0000029508146870, 16 bytes long.
 Data: <&#192;   &#149;           > C0 04 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029508146640, 16 bytes long.
 Data: <    &#149;           > 98 04 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029508141990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000029508146460, 16 bytes long.
 Data: <p   &#149;           > 70 04 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029508140470, 992 bytes long.
 Data: <`d  &#149;       &#149;   > 60 64 14 08 95 02 00 00 90 19 14 08 95 02 00 00 
{94} normal block at 0x00000295081410F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002950813DA70, 16 bytes long.
 Data: <`E  &#149;           > 60 45 14 08 95 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029508144560, 40 bytes long.
 Data: <p&#218;  &#149;   &#240;   &#149;   > 70 DA 13 08 95 02 00 00 F0 10 14 08 95 02 00 00 
{71} normal block at 0x000002950813D520, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002950813DF70, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002950813DF20, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002950813D7A0, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002950813D160, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002950813D6B0, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002950813DB10, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002950813D110, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002950813DBB0, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002950813E060, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra