Task 38598535

Name MCL1_A08_A10_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0753_2
Workunit 31553694
Created 8 Apr 2026, 10:13:22 UTC
Sent 8 Apr 2026, 10:13:23 UTC
Report deadline 13 Apr 2026, 10:13:23 UTC
Received 8 Apr 2026, 11:50:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647487
Run time 1 hours 37 min 32 sec
CPU time 1 hours 39 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 110,987.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.63 MB
Peak swap size 12.91 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:14:06 (70432): wrapper (7.9.26016): starting
06:14:06 (70432): 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
06:14:07 (70432): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:14:07 (70432): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:50:25 (70432): C:/Windows/system32/cmd.exe exited; CPU time 5980.265625
07:50:25 (70432): 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: 110334009 bytes.
Dumping objects ->
{3835273} normal block at 0x000001A2787CE490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001A2787CE340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001A2787CDF50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001A276A454B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001A276A45360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001A27881A730, 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) : {3835185} normal block at 0x000001A276A3D8C0, 8 bytes long.
 Data: <  &#238;v&#162;   > 00 00 EE 76 A2 01 00 00 
{3833963} normal block at 0x000001A276A3E360, 8 bytes long.
 Data: <&#208;d&#138;x&#162;   > D0 64 8A 78 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A276A313B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A276A32A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A276A462A0, 16 bytes long.
 Data: <Ho&#164;v&#162;           > 48 6F A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A276A45E40, 16 bytes long.
 Data: < o&#164;v&#162;           > 20 6F A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A276A3F7A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A276A46430, 16 bytes long.
 Data: <&#248;n&#164;v&#162;           > F8 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A276A460C0, 16 bytes long.
 Data: <&#208;n&#164;v&#162;           > D0 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A276A468E0, 16 bytes long.
 Data: <&#168;n&#164;v&#162;           > A8 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A276A466B0, 16 bytes long.
 Data: < n&#164;v&#162;           > 80 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A276A45520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A276A45DF0, 16 bytes long.
 Data: < &#246;&#162;v&#162;           > 18 F6 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A276A405E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A276A45CB0, 16 bytes long.
 Data: <&#240;&#245;&#162;v&#162;           > F0 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A276A46250, 16 bytes long.
 Data: <&#200;&#245;&#162;v&#162;           > C8 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A276A46840, 16 bytes long.
 Data: <&#160;&#245;&#162;v&#162;           > A0 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A276A46480, 16 bytes long.
 Data: <x&#245;&#162;v&#162;           > 78 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A276A45C60, 16 bytes long.
 Data: <P&#245;&#162;v&#162;           > 50 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A276A469D0, 16 bytes long.
 Data: <(&#245;&#162;v&#162;           > 28 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A276A3FCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A276A45DA0, 16 bytes long.
 Data: < &#245;&#162;v&#162;           > 00 F5 A2 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A276A2F500, 320 bytes long.
 Data: <&#160;]&#164;v&#162;   &#224;&#252;&#163;v&#162;   > A0 5D A4 76 A2 01 00 00 E0 FC A3 76 A2 01 00 00 
{277} normal block at 0x000001A276A46BB0, 16 bytes long.
 Data: <`n&#164;v&#162;           > 60 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A276A45D50, 16 bytes long.
 Data: <8n&#164;v&#162;           > 38 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A276A40040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A276A465C0, 16 bytes long.
 Data: < n&#164;v&#162;           > 10 6E A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A276A406A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A276A46610, 16 bytes long.
 Data: <Xm&#164;v&#162;           > 58 6D A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A276A46980, 16 bytes long.
 Data: <0m&#164;v&#162;           > 30 6D A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A276A45D00, 16 bytes long.
 Data: < m&#164;v&#162;           > 08 6D A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A276A46890, 16 bytes long.
 Data: <&#224;l&#164;v&#162;           > E0 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A276A46AC0, 16 bytes long.
 Data: <&#184;l&#164;v&#162;           > B8 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A276A46200, 16 bytes long.
 Data: < l&#164;v&#162;           > 90 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A276A46B60, 16 bytes long.
 Data: < V&#164;v&#162;           > 00 56 A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A276A45600, 40 bytes long.
 Data: <`k&#164;v&#162;   0&#167; x&#162;   > 60 6B A4 76 A2 01 00 00 30 A7 81 78 A2 01 00 00 
{263} normal block at 0x000001A276A46A70, 16 bytes long.
 Data: <pl&#164;v&#162;           > 70 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A276A46B10, 16 bytes long.
 Data: <Hl&#164;v&#162;           > 48 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A276A3FE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A276A46A20, 16 bytes long.
 Data: < l&#164;v&#162;           > 20 6C A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A276A46C20, 992 bytes long.
 Data: < j&#164;v&#162;    &#254;&#163;v&#162;   > 20 6A A4 76 A2 01 00 00 00 FE A3 76 A2 01 00 00 
{95} normal block at 0x000001A276A40580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A276A3DFA0, 16 bytes long.
 Data: <&#208;S&#164;v&#162;           > D0 53 A4 76 A2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A276A453D0, 40 bytes long.
 Data: <&#160;&#223;&#163;v&#162;     &#164;v&#162;   > A0 DF A3 76 A2 01 00 00 80 05 A4 76 A2 01 00 00 
{72} normal block at 0x000001A276A3DAA0, 16 bytes long.
 Data: < &#234;&#212;b&#246;           > 80 EA D4 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A276A3DC80, 16 bytes long.
 Data: <@&#233;&#212;b&#246;           > 40 E9 D4 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A276A3E270, 16 bytes long.
 Data: <&#248;W&#209;b&#246;           > F8 57 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A276A3D870, 16 bytes long.
 Data: <&#216;W&#209;b&#246;           > D8 57 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A276A3DEB0, 16 bytes long.
 Data: <P &#209;b&#246;           > 50 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A276A3DA00, 16 bytes long.
 Data: <0 &#209;b&#246;           > 30 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A276A3D730, 16 bytes long.
 Data: <&#224; &#209;b&#246;           > E0 02 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A276A3E310, 16 bytes long.
 Data: <  &#209;b&#246;           > 10 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A276A3DB40, 16 bytes long.
 Data: <p &#209;b&#246;           > 70 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A276A3D690, 16 bytes long.
 Data: < &#192;&#207;b&#246;           > 18 C0 CF 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra