Task 38642531

Name BACE_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND0517_0
Workunit 31589233
Created 6 May 2026, 16:01:20 UTC
Sent 6 May 2026, 16:01:27 UTC
Report deadline 11 May 2026, 16:01:27 UTC
Received 8 May 2026, 15:44:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 515116
Run time 1 days 22 hours 28 min 40 sec
CPU time 1 days 16 hours 16 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 629.87 MB
Peak swap size 3.66 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:13:38 (14828): wrapper (7.9.26016): starting
02:13:38 (14828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
02:13:42 (14828): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:42 (14828): 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 'D:\ProgramData\BOINC\slots\4\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 'D:\ProgramData\BOINC\slots\4\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
00:37:58 (14828): C:/Windows/system32/cmd.exe exited; CPU time 144967.812500
00:37:58 (14828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 2703201571 bytes.
Dumping objects ->
{3835279} normal block at 0x0000025CCA0C57D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000025CCA0C5220, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000025CCA0C53E0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000025CCA0C56F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000025CCA0C5140, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000025CCBC0A7B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000025CCA11EC30, 140 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) : {3835190} normal block at 0x0000025CCA0BBA80, 8 bytes long.
 Data: <  &#210;&#203;\   > 00 00 D2 CB 5C 02 00 00 
{3834569} normal block at 0x0000025CCA11E4E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000025CCA0BBB70, 8 bytes long.
 Data: <p&#234; &#202;\   > 70 EA 19 CA 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025CCA0C1920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025CCA0B71B0, 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 0x0000025CCA0C5AE0, 16 bytes long.
 Data: <(q &#202;\           > 28 71 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025CCA0C5D60, 16 bytes long.
 Data: < q &#202;\           > 00 71 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025CCA0BF800, 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 0x0000025CCA0C62B0, 16 bytes long.
 Data: <&#216;p &#202;\           > D8 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CCA0C5E00, 16 bytes long.
 Data: <&#176;p &#202;\           > B0 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025CCA0C5C70, 16 bytes long.
 Data: < p &#202;\           > 88 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025CCA0C6260, 16 bytes long.
 Data: <`p &#202;\           > 60 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CCA0B9C80, 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 0x0000025CCA0C63A0, 16 bytes long.
 Data: < &#156; &#202;\           > 18 9C 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CCA0BF200, 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 0x0000025CCA0C64E0, 16 bytes long.
 Data: <&#240;&#155; &#202;\           > F0 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CCA0C5BD0, 16 bytes long.
 Data: <&#200;&#155; &#202;\           > C8 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025CCA0C5E50, 16 bytes long.
 Data: <&#160;&#155; &#202;\           > A0 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CCA0C6170, 16 bytes long.
 Data: <x&#155; &#202;\           > 78 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025CCA0C6120, 16 bytes long.
 Data: <P&#155; &#202;\           > 50 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025CCA0C63F0, 16 bytes long.
 Data: <(&#155; &#202;\           > 28 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CCA0BFC80, 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 0x0000025CCA0C5CC0, 16 bytes long.
 Data: < &#155; &#202;\           > 00 9B 0B CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CCA0B9B00, 320 bytes long.
 Data: <&#192;\ &#202;\    &#252; &#202;\   > C0 5C 0C CA 5C 02 00 00 80 FC 0B CA 5C 02 00 00 
{277} normal block at 0x0000025CCA0C5F90, 16 bytes long.
 Data: <@p &#202;\           > 40 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CCA0C61C0, 16 bytes long.
 Data: < p &#202;\           > 18 70 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025CCA0BFC20, 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 0x0000025CCA0C5C20, 16 bytes long.
 Data: <&#240;o &#202;\           > F0 6F 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CCA0BFAA0, 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 0x0000025CCA0C6210, 16 bytes long.
 Data: <8o &#202;\           > 38 6F 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025CCA0C5A40, 16 bytes long.
 Data: < o &#202;\           > 10 6F 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025CCA0C6530, 16 bytes long.
 Data: <&#232;n &#202;\           > E8 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025CCA0C6080, 16 bytes long.
 Data: <&#192;n &#202;\           > C0 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CCA0C5B30, 16 bytes long.
 Data: < n &#202;\           > 98 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025CCA0C66C0, 16 bytes long.
 Data: <pn &#202;\           > 70 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CCA0C6490, 16 bytes long.
 Data: <&#240;&#217; &#202;\           > F0 D9 0A CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025CCA0AD9F0, 40 bytes long.
 Data: < d &#202;\   &#176;&#167;&#192;&#203;\   > 90 64 0C CA 5C 02 00 00 B0 A7 C0 CB 5C 02 00 00 
{263} normal block at 0x0000025CCA0C60D0, 16 bytes long.
 Data: <Pn &#202;\           > 50 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CCA0C6300, 16 bytes long.
 Data: <(n &#202;\           > 28 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025CCA0BF860, 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 0x0000025CCA0C6990, 16 bytes long.
 Data: < n &#202;\           > 00 6E 0C CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CCA0C6E00, 992 bytes long.
 Data: < i &#202;\   `&#248; &#202;\   > 90 69 0C CA 5C 02 00 00 60 F8 0B CA 5C 02 00 00 
{95} normal block at 0x0000025CCA0BFB60, 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 0x0000025CCA0BB170, 16 bytes long.
 Data: < &#148; &#202;\           > 90 94 0A CA 5C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025CCA0A9490, 40 bytes long.
 Data: <p&#177; &#202;\   `&#251; &#202;\   > 70 B1 0B CA 5C 02 00 00 60 FB 0B CA 5C 02 00 00 
{72} normal block at 0x0000025CCA0BBC60, 16 bytes long.
 Data: < &#234;&#232; &#247;           > 80 EA E8 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025CCA0BBBC0, 16 bytes long.
 Data: <@&#233;&#232; &#247;           > 40 E9 E8 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025CCA0BB5D0, 16 bytes long.
 Data: <&#248;W&#229; &#247;           > F8 57 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025CCA0BB990, 16 bytes long.
 Data: <&#216;W&#229; &#247;           > D8 57 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025CCA0BB4E0, 16 bytes long.
 Data: <P &#229; &#247;           > 50 04 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025CCA0BB350, 16 bytes long.
 Data: <0 &#229; &#247;           > 30 04 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025CCA0BB940, 16 bytes long.
 Data: <&#224; &#229; &#247;           > E0 02 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025CCA0BBCB0, 16 bytes long.
 Data: <  &#229; &#247;           > 10 04 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025CCA0BAFE0, 16 bytes long.
 Data: <p &#229; &#247;           > 70 04 E5 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CCA0BB6C0, 16 bytes long.
 Data: < &#192;&#227; &#247;           > 18 C0 E3 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra