Task 38635744

Name BACE_A14_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND6131_0
Workunit 31584129
Created 28 Apr 2026, 18:00:44 UTC
Sent 28 Apr 2026, 18:00:45 UTC
Report deadline 3 May 2026, 18:00:45 UTC
Received 29 Apr 2026, 1:01:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642071
Run time 6 hours 44 min 6 sec
CPU time 6 hours 32 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 587.88 MB
Peak swap size 6.70 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:02:34 (10964): wrapper (7.9.26016): starting
20:02:34 (10964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A13_0.pdb
QB_A14_A13_0.xml
QB_A14_A13.inpcrd
QB_A14_A13_input.yaml
QB_A14_A13.pdb
QB_A14_A13.prmtop
QB_A14_A13_sys.xml
run.bat
run.sh
20:02:35 (10964): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:02:35 (10964): 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\14\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\14\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
02:52:27 (10964): C:/Windows/system32/cmd.exe exited; CPU time 23523.593750
02:52:27 (10964): 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: 433292117 bytes.
Dumping objects ->
{3835325} normal block at 0x0000027A088ED7E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000027A06C25330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000027A06C252C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x0000027A06C25170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000027A06C25410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x0000027A08938CF0, 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) : {3835237} normal block at 0x0000027A06C1D360, 8 bytes long.
 Data: <    z   > 00 00 20 07 7A 02 00 00 
{3833959} normal block at 0x0000027A06C1D8B0, 8 bytes long.
 Data: <&#176;&#217;&#192; z   > B0 D9 C0 06 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027A06C11160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027A06C128B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000027A06C25AC0, 16 bytes long.
 Data: <Xm&#194; z           > 58 6D C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027A06C25B10, 16 bytes long.
 Data: <0m&#194; z           > 30 6D C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027A06C1FE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000027A06C26920, 16 bytes long.
 Data: < m&#194; z           > 08 6D C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027A06C261F0, 16 bytes long.
 Data: <&#224;l&#194; z           > E0 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027A06C25CA0, 16 bytes long.
 Data: <&#184;l&#194; z           > B8 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027A06C26420, 16 bytes long.
 Data: < l&#194; z           > 90 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027A06C25560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000027A06C26330, 16 bytes long.
 Data: < &#245;&#192; z           > 08 F5 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027A06C1F890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000027A06C26830, 16 bytes long.
 Data: <&#224;&#244;&#192; z           > E0 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027A06C260B0, 16 bytes long.
 Data: <&#184;&#244;&#192; z           > B8 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027A06C25E80, 16 bytes long.
 Data: < &#244;&#192; z           > 90 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027A06C25F70, 16 bytes long.
 Data: <h&#244;&#192; z           > 68 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027A06C25D90, 16 bytes long.
 Data: <@&#244;&#192; z           > 40 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027A06C26740, 16 bytes long.
 Data: < &#244;&#192; z           > 18 F4 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A06C1F7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000027A06C261A0, 16 bytes long.
 Data: <&#240;&#243;&#192; z           > F0 F3 C0 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027A06C0F3F0, 320 bytes long.
 Data: <&#160;a&#194; z   &#208;&#247;&#193; z   > A0 61 C2 06 7A 02 00 00 D0 F7 C1 06 7A 02 00 00 
{275} normal block at 0x0000027A06C26010, 16 bytes long.
 Data: <pl&#194; z           > 70 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027A06C26150, 16 bytes long.
 Data: <Hl&#194; z           > 48 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027A06C1F9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000027A06C267E0, 16 bytes long.
 Data: < l&#194; z           > 20 6C C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027A06C1FBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000027A06C25B60, 16 bytes long.
 Data: <hk&#194; z           > 68 6B C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027A06C262E0, 16 bytes long.
 Data: <@k&#194; z           > 40 6B C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027A06C25DE0, 16 bytes long.
 Data: < k&#194; z           > 18 6B C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027A06C25C50, 16 bytes long.
 Data: <&#240;j&#194; z           > F0 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027A06C26790, 16 bytes long.
 Data: <&#200;j&#194; z           > C8 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027A06C26650, 16 bytes long.
 Data: <&#160;j&#194; z           > A0 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027A06C25ED0, 16 bytes long.
 Data: <`N&#194; z           > 60 4E C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027A06C24E60, 40 bytes long.
 Data: <&#208;^&#194; z   &#240;&#140;&#147; z   > D0 5E C2 06 7A 02 00 00 F0 8C 93 08 7A 02 00 00 
{261} normal block at 0x0000027A06C26240, 16 bytes long.
 Data: < j&#194; z           > 80 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027A06C25E30, 16 bytes long.
 Data: <Xj&#194; z           > 58 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027A06C1F8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000027A06C26290, 16 bytes long.
 Data: <0j&#194; z           > 30 6A C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027A06C26A30, 992 bytes long.
 Data: < b&#194; z   &#240;&#248;&#193; z   > 90 62 C2 06 7A 02 00 00 F0 F8 C1 06 7A 02 00 00 
{93} normal block at 0x0000027A06C20370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000027A06C1E210, 16 bytes long.
 Data: <&#224; &#194; z           > E0 0E C2 06 7A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027A06C20EE0, 40 bytes long.
 Data: < &#226;&#193; z   p &#194; z   > 10 E2 C1 06 7A 02 00 00 70 03 C2 06 7A 02 00 00 
{70} normal block at 0x0000027A06C1E1C0, 16 bytes long.
 Data: < &#234;&#163;<&#246;           > 80 EA A3 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027A06C1DCC0, 16 bytes long.
 Data: <@&#233;&#163;<&#246;           > 40 E9 A3 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027A06C1E0D0, 16 bytes long.
 Data: <&#248;W&#160;<&#246;           > F8 57 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027A06C1E2B0, 16 bytes long.
 Data: <&#216;W&#160;<&#246;           > D8 57 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027A06C1D680, 16 bytes long.
 Data: <P &#160;<&#246;           > 50 04 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027A06C1D860, 16 bytes long.
 Data: <0 &#160;<&#246;           > 30 04 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027A06C1D590, 16 bytes long.
 Data: <&#224; &#160;<&#246;           > E0 02 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027A06C1D6D0, 16 bytes long.
 Data: <  &#160;<&#246;           > 10 04 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027A06C1DD10, 16 bytes long.
 Data: <p &#160;<&#246;           > 70 04 A0 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027A06C1D4F0, 16 bytes long.
 Data: < &#192;&#158;<&#246;           > 18 C0 9E 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra