Task 38600767

Name MCL1_A36_A33_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3703_2
Workunit 31554307
Created 9 Apr 2026, 6:56:55 UTC
Sent 9 Apr 2026, 6:56:58 UTC
Report deadline 14 Apr 2026, 6:56:58 UTC
Received 9 Apr 2026, 12:20:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648535
Run time 2 hours 47 min 16 sec
CPU time 2 hours 47 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,246.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.12 MB
Peak swap size 9.68 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:32:34 (79156): wrapper (7.9.26016): starting
11:32:34 (79156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A33_0.pdb
QB_A36_A33_0.xml
QB_A36_A33.inpcrd
QB_A36_A33_input.yaml
QB_A36_A33.pdb
QB_A36_A33.prmtop
QB_A36_A33_sys.xml
run.bat
run.sh
11:32:35 (79156): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:32:35 (79156): 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
14:17:19 (79156): C:/Windows/system32/cmd.exe exited; CPU time 10036.437500
14:17:19 (79156): 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: 250682389 bytes.
Dumping objects ->
{3835191} normal block at 0x000001DDA24D6910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001DDA24D5DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001DDA24D6050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001DDA24D6590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001DDA24D5D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001DDA243AFF0, 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) : {3835103} normal block at 0x000001DDA0925FE0, 8 bytes long.
 Data: <   &#160;&#221;   > 00 00 90 A0 DD 01 00 00 
{3833949} normal block at 0x000001DDA0926A30, 8 bytes long.
 Data: < xM&#162;&#221;   > 80 78 4D A2 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DDA0930260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DDA091CB00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001DDA0931C50, 16 bytes long.
 Data: < 9&#147;&#160;&#221;           > 18 39 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDA0931430, 16 bytes long.
 Data: <&#240;8&#147;&#160;&#221;           > F0 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDA092D080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001DDA09313E0, 16 bytes long.
 Data: <&#200;8&#147;&#160;&#221;           > C8 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DDA0931B10, 16 bytes long.
 Data: <&#160;8&#147;&#160;&#221;           > A0 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDA0931570, 16 bytes long.
 Data: <x8&#147;&#160;&#221;           > 78 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDA09316B0, 16 bytes long.
 Data: <P8&#147;&#160;&#221;           > 50 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDA092B270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001DDA0931980, 16 bytes long.
 Data: < ]&#145;&#160;&#221;           > 98 5D 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDA092CC00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001DDA0931340, 16 bytes long.
 Data: <p]&#145;&#160;&#221;           > 70 5D 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDA0931E30, 16 bytes long.
 Data: <H]&#145;&#160;&#221;           > 48 5D 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDA09312F0, 16 bytes long.
 Data: < ]&#145;&#160;&#221;           > 20 5D 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DDA0931610, 16 bytes long.
 Data: <&#248;\&#145;&#160;&#221;           > F8 5C 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDA0931C00, 16 bytes long.
 Data: <&#208;\&#145;&#160;&#221;           > D0 5C 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDA0931A70, 16 bytes long.
 Data: <&#168;\&#145;&#160;&#221;           > A8 5C 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDA092C420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001DDA0931930, 16 bytes long.
 Data: < \&#145;&#160;&#221;           > 80 5C 91 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DDA0915C80, 320 bytes long.
 Data: <0 &#147;&#160;&#221;    &#196;&#146;&#160;&#221;   > 30 19 93 A0 DD 01 00 00 20 C4 92 A0 DD 01 00 00 
{270} normal block at 0x000001DDA0931BB0, 16 bytes long.
 Data: <08&#147;&#160;&#221;           > 30 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDA0931840, 16 bytes long.
 Data: < 8&#147;&#160;&#221;           > 08 38 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDA092CB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001DDA0931250, 16 bytes long.
 Data: <&#224;7&#147;&#160;&#221;           > E0 37 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDA092C960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001DDA0931DE0, 16 bytes long.
 Data: <(7&#147;&#160;&#221;           > 28 37 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDA0931200, 16 bytes long.
 Data: < 7&#147;&#160;&#221;           > 00 37 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDA0931B60, 16 bytes long.
 Data: <&#216;6&#147;&#160;&#221;           > D8 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDA0931160, 16 bytes long.
 Data: <&#176;6&#147;&#160;&#221;           > B0 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDA0931890, 16 bytes long.
 Data: < 6&#147;&#160;&#221;           > 88 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDA0931A20, 16 bytes long.
 Data: <`6&#147;&#160;&#221;           > 60 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDA0931660, 16 bytes long.
 Data: < &#174;&#146;&#160;&#221;           > 10 AE 92 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDA092AE10, 40 bytes long.
 Data: <` &#147;&#160;&#221;   &#240;&#175;C&#162;&#221;   > 60 16 93 A0 DD 01 00 00 F0 AF 43 A2 DD 01 00 00 
{256} normal block at 0x000001DDA0931AC0, 16 bytes long.
 Data: <@6&#147;&#160;&#221;           > 40 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DDA0931110, 16 bytes long.
 Data: < 6&#147;&#160;&#221;           > 18 36 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DDA092CAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001DDA09310C0, 16 bytes long.
 Data: <&#240;5&#147;&#160;&#221;           > F0 35 93 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DDA09335F0, 992 bytes long.
 Data: <&#192; &#147;&#160;&#221;   &#224;&#202;&#146;&#160;&#221;   > C0 10 93 A0 DD 01 00 00 E0 CA 92 A0 DD 01 00 00 
{88} normal block at 0x000001DDA092CBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001DDA0926A80, 16 bytes long.
 Data: <p&#171;&#146;&#160;&#221;           > 70 AB 92 A0 DD 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DDA092AB70, 40 bytes long.
 Data: < j&#146;&#160;&#221;   &#160;&#203;&#146;&#160;&#221;   > 80 6A 92 A0 DD 01 00 00 A0 CB 92 A0 DD 01 00 00 
{65} normal block at 0x000001DDA09264E0, 16 bytes long.
 Data: < &#234; &#229;&#247;           > 80 EA 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDA0925EA0, 16 bytes long.
 Data: <@&#233; &#229;&#247;           > 40 E9 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDA0925E50, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDA0926BC0, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDA09263F0, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDA0926710, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DDA0926B20, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DDA0926670, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DDA09269E0, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DDA0926B70, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 14 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra