Task 38645046

Name BACE_A15_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2611_1
Workunit 31589420
Created 12 May 2026, 1:59:12 UTC
Sent 12 May 2026, 1:59:15 UTC
Report deadline 17 May 2026, 1:59:15 UTC
Received 12 May 2026, 5:50:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 45 min 59 sec
CPU time 3 hours 44 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.24 MB
Peak swap size 6.81 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:04:14 (82528): wrapper (7.9.26016): starting
19:04:14 (82528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
19:04:15 (82528): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:04:15 (82528): 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
22:49:29 (82528): C:/Windows/system32/cmd.exe exited; CPU time 13452.031250
22:49:29 (82528): 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: 356559625 bytes.
Dumping objects ->
{3835628} normal block at 0x0000012E788E5980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000012E788E58A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000012E788E5830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000012E788E5D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x0000012E788E57C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000012E7A618000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000012E7A62F180, 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) : {3835539} normal block at 0x0000012E788DE9C0, 8 bytes long.
 Data: <  &#240;x.   > 00 00 F0 78 2E 01 00 00 
{3834718} normal block at 0x0000012E7A62FF40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000012E788DDFC0, 8 bytes long.
 Data: <`&#225;Rz.   > 60 E1 52 7A 2E 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000012E788D1640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012E788D28F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000012E788E6DE0, 16 bytes long.
 Data: <&#216;u&#142;x.           > D8 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012E788E6E30, 16 bytes long.
 Data: <&#176;u&#142;x.           > B0 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012E788E0780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000012E788E71A0, 16 bytes long.
 Data: < u&#142;x.           > 88 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012E788E6D90, 16 bytes long.
 Data: <`u&#142;x.           > 60 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012E788E7100, 16 bytes long.
 Data: <8u&#142;x.           > 38 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012E788E6AC0, 16 bytes long.
 Data: < u&#142;x.           > 10 75 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012E788E5A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000012E788E6390, 16 bytes long.
 Data: <h&#244;&#140;x.           > 68 F4 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012E788E0FC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000012E788E6C50, 16 bytes long.
 Data: <@&#244;&#140;x.           > 40 F4 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012E788E64D0, 16 bytes long.
 Data: < &#244;&#140;x.           > 18 F4 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012E788E6C00, 16 bytes long.
 Data: <&#240;&#243;&#140;x.           > F0 F3 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012E788E67A0, 16 bytes long.
 Data: <&#200;&#243;&#140;x.           > C8 F3 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012E788E6FC0, 16 bytes long.
 Data: <&#160;&#243;&#140;x.           > A0 F3 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012E788E6A20, 16 bytes long.
 Data: <x&#243;&#140;x.           > 78 F3 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012E788E0600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000012E788E7060, 16 bytes long.
 Data: <P&#243;&#140;x.           > 50 F3 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012E788CF350, 320 bytes long.
 Data: <`p&#142;x.     &#142;x.   > 60 70 8E 78 2E 01 00 00 00 06 8E 78 2E 01 00 00 
{271} normal block at 0x0000012E788E6D40, 16 bytes long.
 Data: <&#240;t&#142;x.           > F0 74 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012E788E6ED0, 16 bytes long.
 Data: <&#200;t&#142;x.           > C8 74 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012E788E0AE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000012E788E6A70, 16 bytes long.
 Data: <&#160;t&#142;x.           > A0 74 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012E788E03C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000012E788E7010, 16 bytes long.
 Data: <&#232;s&#142;x.           > E8 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012E788E6B60, 16 bytes long.
 Data: <&#192;s&#142;x.           > C0 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012E788E70B0, 16 bytes long.
 Data: < s&#142;x.           > 98 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012E788E6480, 16 bytes long.
 Data: <ps&#142;x.           > 70 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012E788E6B10, 16 bytes long.
 Data: <Hs&#142;x.           > 48 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012E788E6750, 16 bytes long.
 Data: < s&#142;x.           > 20 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012E788E69D0, 16 bytes long.
 Data: < Y&#142;x.           > 10 59 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012E788E5910, 40 bytes long.
 Data: <&#208;i&#142;x.     az.   > D0 69 8E 78 2E 01 00 00 00 80 61 7A 2E 01 00 00 
{257} normal block at 0x0000012E788E6F70, 16 bytes long.
 Data: < s&#142;x.           > 00 73 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012E788E6340, 16 bytes long.
 Data: <&#216;r&#142;x.           > D8 72 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000012E788E0540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000012E788E6570, 16 bytes long.
 Data: <&#176;r&#142;x.           > B0 72 8E 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012E788E72B0, 992 bytes long.
 Data: <pe&#142;x.   @ &#142;x.   > 70 65 8E 78 2E 01 00 00 40 05 8E 78 2E 01 00 00 
{89} normal block at 0x0000012E788E04E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000012E788DE150, 16 bytes long.
 Data: <&#192;&#217;&#140;x.           > C0 D9 8C 78 2E 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000012E788CD9C0, 40 bytes long.
 Data: <P&#225; x.   &#224; &#142;x.   > 50 E1 8D 78 2E 01 00 00 E0 04 8E 78 2E 01 00 00 
{66} normal block at 0x0000012E788DDE30, 16 bytes long.
 Data: < &#234; &#177;&#246;           > 80 EA 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012E788DE100, 16 bytes long.
 Data: <@&#233; &#177;&#246;           > 40 E9 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012E788DE1F0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012E788DDCA0, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012E788DE920, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012E788DDB10, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012E788DEA60, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012E788DDCF0, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012E788DE8D0, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012E788DEA10, 16 bytes long.
 Data: < &#192; &#177;&#246;           > 18 C0 0C B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra