Task 38638913

Name BACE_A15_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1361_0
Workunit 31586600
Created 30 Apr 2026, 12:19:59 UTC
Sent 30 Apr 2026, 12:20:08 UTC
Report deadline 5 May 2026, 12:20:08 UTC
Received 1 May 2026, 10:10:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 5 hours 8 min 58 sec
CPU time 5 hours 2 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 630.63 MB
Peak swap size 12.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:06:50 (44776): wrapper (7.9.26016): starting
06:06:50 (44776): 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
06:06:52 (44776): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:06:52 (44776): 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:\Boinc\004\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:\Boinc\004\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
12:09:12 (44776): C:/Windows/system32/cmd.exe exited; CPU time 18146.328125
12:09:12 (44776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 719757373 bytes.
Dumping objects ->
{3835646} normal block at 0x0000017E31184BE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835635} normal block at 0x0000017E32F61670, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835624} normal block at 0x0000017E32F61B50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835613} normal block at 0x0000017E32F61250, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835602} normal block at 0x0000017E32F60D10, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835571} normal block at 0x0000017E31184940, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835560} normal block at 0x0000017E311E9B20, 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) : {3835556} normal block at 0x0000017E3117DB10, 8 bytes long.
 Data: <   1~   > 00 00 15 31 7E 01 00 00 
{3834731} normal block at 0x0000017E311EA0D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000017E3117D8E0, 8 bytes long.
 Data: <p&#215; 1~   > 70 D7 16 31 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017E31170F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017E31171A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017E31185B60, 16 bytes long.
 Data: <xf 1~           > 78 66 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017E31185D90, 16 bytes long.
 Data: <Pf 1~           > 50 66 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017E311812E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017E31185660, 16 bytes long.
 Data: <(f 1~           > 28 66 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017E311854D0, 16 bytes long.
 Data: < f 1~           > 00 66 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017E31185480, 16 bytes long.
 Data: <&#216;e 1~           > D8 65 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017E31185CA0, 16 bytes long.
 Data: <&#176;e 1~           > B0 65 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017E311849B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017E31185840, 16 bytes long.
 Data: <&#200;&#242; 1~           > C8 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017E31180F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017E31185AC0, 16 bytes long.
 Data: <&#160;&#242; 1~           > A0 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017E31185610, 16 bytes long.
 Data: <x&#242; 1~           > 78 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017E31185750, 16 bytes long.
 Data: <P&#242; 1~           > 50 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017E31185570, 16 bytes long.
 Data: <(&#242; 1~           > 28 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017E311857F0, 16 bytes long.
 Data: < &#242; 1~           > 00 F2 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017E31185520, 16 bytes long.
 Data: <&#216;&#241; 1~           > D8 F1 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017E31181760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017E31185430, 16 bytes long.
 Data: <&#176;&#241; 1~           > B0 F1 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017E3116F1B0, 320 bytes long.
 Data: <0T 1~   `  1~   > 30 54 18 31 7E 01 00 00 60 17 18 31 7E 01 00 00 
{279} normal block at 0x0000017E31186240, 16 bytes long.
 Data: < e 1~           > 90 65 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017E311862E0, 16 bytes long.
 Data: <he 1~           > 68 65 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017E31180EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017E31185700, 16 bytes long.
 Data: <@e 1~           > 40 65 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017E31181220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017E311855C0, 16 bytes long.
 Data: < d 1~           > 88 64 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017E31185E80, 16 bytes long.
 Data: <`d 1~           > 60 64 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017E311859D0, 16 bytes long.
 Data: <8d 1~           > 38 64 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017E31186150, 16 bytes long.
 Data: < d 1~           > 10 64 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017E31185F70, 16 bytes long.
 Data: <&#232;c 1~           > E8 63 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017E31186290, 16 bytes long.
 Data: <&#192;c 1~           > C0 63 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017E31185D40, 16 bytes long.
 Data: < J 1~           > 20 4A 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017E31184A20, 40 bytes long.
 Data: <@] 1~   @I 1~   > 40 5D 18 31 7E 01 00 00 40 49 18 31 7E 01 00 00 
{265} normal block at 0x0000017E31185B10, 16 bytes long.
 Data: <&#160;c 1~           > A0 63 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017E311853E0, 16 bytes long.
 Data: <xc 1~           > 78 63 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017E31180980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017E311861F0, 16 bytes long.
 Data: <Pc 1~           > 50 63 18 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017E31186350, 992 bytes long.
 Data: <&#240;a 1~    	 1~   > F0 61 18 31 7E 01 00 00 80 09 18 31 7E 01 00 00 
{97} normal block at 0x0000017E31180DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017E3117DA20, 16 bytes long.
 Data: <`&#229; 1~           > 60 E5 16 31 7E 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017E3116E560, 40 bytes long.
 Data: < &#218; 1~   &#160;  1~   > 20 DA 17 31 7E 01 00 00 A0 0D 18 31 7E 01 00 00 
{74} normal block at 0x0000017E3117DB60, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017E3117DE30, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017E3117DD40, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017E3117D660, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017E3117D430, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017E3117DCF0, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017E3117DBB0, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017E3117D070, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017E3117D840, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017E3117DCA0, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra