Task 38635011

Name BACE_A19_A30_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND1154_0
Workunit 31583487
Created 28 Apr 2026, 12:48:51 UTC
Sent 28 Apr 2026, 12:52:06 UTC
Report deadline 3 May 2026, 12:52:06 UTC
Received 29 Apr 2026, 5:54:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 7 hours 35 min 16 sec
CPU time 7 hours 14 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 587.16 MB
Peak swap size 2.19 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:20:36 (10912): wrapper (7.9.26016): starting
16:20:36 (10912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
16:20:39 (10912): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:20:39 (10912): 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\2\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\2\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
23:54:03 (10912): C:/Windows/system32/cmd.exe exited; CPU time 26043.328125
23:54:03 (10912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 295461883 bytes.
Dumping objects ->
{3835451} normal block at 0x000001D75EA3A340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001D75EA39D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001D75EA399A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001D75EA39C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001D75EA39BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001D7608599A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001D75EA27090, 235 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) : {3835362} normal block at 0x000001D75EA31A30, 8 bytes long.
 Data: <  &#151;^&#215;   > 00 00 97 5E D7 01 00 00 
{3834647} normal block at 0x000001D75EA23650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001D75EA31530, 8 bytes long.
 Data: < &#228;&#134;`&#215;   > 90 E4 86 60 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D75EA29D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D75EA13A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D75EA3CB30, 16 bytes long.
 Data: <&#216;&#155;&#162;^&#215;           > D8 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D75EA3DE50, 16 bytes long.
 Data: <&#176;&#155;&#162;^&#215;           > B0 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D75EA22AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D75EA3CE90, 16 bytes long.
 Data: < &#155;&#162;^&#215;           > 88 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D75EA3D9D0, 16 bytes long.
 Data: <`&#155;&#162;^&#215;           > 60 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D75EA3E360, 16 bytes long.
 Data: <8&#155;&#162;^&#215;           > 38 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D75EA3D790, 16 bytes long.
 Data: < &#155;&#162;^&#215;           > 10 9B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D75EA39A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D75EA3D4C0, 16 bytes long.
 Data: < &#203;&#162;^&#215;           > 08 CB A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D75EA22A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D75EA3D040, 16 bytes long.
 Data: <&#224;&#202;&#162;^&#215;           > E0 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D75EA3C8F0, 16 bytes long.
 Data: <&#184;&#202;&#162;^&#215;           > B8 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D75EA3CD70, 16 bytes long.
 Data: < &#202;&#162;^&#215;           > 90 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D75EA3E1B0, 16 bytes long.
 Data: <h&#202;&#162;^&#215;           > 68 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D75EA3DEE0, 16 bytes long.
 Data: <@&#202;&#162;^&#215;           > 40 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D75EA3E240, 16 bytes long.
 Data: < &#202;&#162;^&#215;           > 18 CA A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D75EA223C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D75EA3DD30, 16 bytes long.
 Data: <&#240;&#201;&#162;^&#215;           > F0 C9 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D75EA2C9F0, 320 bytes long.
 Data: <0&#221;&#163;^&#215;   &#192;#&#162;^&#215;   > 30 DD A3 5E D7 01 00 00 C0 23 A2 5E D7 01 00 00 
{269} normal block at 0x000001D75EA3E480, 16 bytes long.
 Data: <&#240;&#154;&#162;^&#215;           > F0 9A A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D75EA3D8B0, 16 bytes long.
 Data: <&#200;&#154;&#162;^&#215;           > C8 9A A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D75EA228C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D75EA3DAF0, 16 bytes long.
 Data: <&#160;&#154;&#162;^&#215;           > A0 9A A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D75EA22820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D75EA3CAA0, 16 bytes long.
 Data: <&#232; &#162;^&#215;           > E8 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D75EA3D5E0, 16 bytes long.
 Data: <&#192; &#162;^&#215;           > C0 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D75EA3E120, 16 bytes long.
 Data: <  &#162;^&#215;           > 98 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D75EA3D430, 16 bytes long.
 Data: <p &#162;^&#215;           > 70 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D75EA3DCA0, 16 bytes long.
 Data: <H &#162;^&#215;           > 48 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D75EA3C860, 16 bytes long.
 Data: <  &#162;^&#215;           > 20 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D75EA3D670, 16 bytes long.
 Data: <@+&#162;^&#215;           > 40 2B A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D75EA22B40, 40 bytes long.
 Data: <p&#214;&#163;^&#215;   &#160; &#133;`&#215;   > 70 D6 A3 5E D7 01 00 00 A0 99 85 60 D7 01 00 00 
{255} normal block at 0x000001D75EA3CCE0, 16 bytes long.
 Data: <  &#162;^&#215;           > 00 99 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D75EA3D550, 16 bytes long.
 Data: <&#216; &#162;^&#215;           > D8 98 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D75EA22C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D75EA3D1F0, 16 bytes long.
 Data: <&#176; &#162;^&#215;           > B0 98 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D75EA298B0, 992 bytes long.
 Data: <&#240;&#209;&#163;^&#215;    ,&#162;^&#215;   > F0 D1 A3 5E D7 01 00 00 80 2C A2 5E D7 01 00 00 
{87} normal block at 0x000001D75EA22320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D75EA26190, 16 bytes long.
 Data: < "&#162;^&#215;           > 80 22 A2 5E D7 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D75EA22280, 40 bytes long.
 Data: < a&#162;^&#215;    #&#162;^&#215;   > 90 61 A2 5E D7 01 00 00 20 23 A2 5E D7 01 00 00 
{64} normal block at 0x000001D75EA25C80, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D75EA25B60, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D75EA259B0, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D75EA25920, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D75EA25890, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D75EA26610, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D75EA266A0, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D75EA26220, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D75EA26460, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D75EA26340, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra