Task 38639105

Name BACE_A16_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND3337_0
Workunit 31586740
Created 30 Apr 2026, 14:35:24 UTC
Sent 30 Apr 2026, 14:35:30 UTC
Report deadline 5 May 2026, 14:35:30 UTC
Received 1 May 2026, 2:07:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 50 min 18 sec
CPU time 2 hours 24 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.16 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:17:27 (19836): wrapper (7.9.26016): starting
01:17:27 (19836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A01_0.pdb
QB_A16_A01_0.xml
QB_A16_A01.inpcrd
QB_A16_A01_input.yaml
QB_A16_A01.pdb
QB_A16_A01.prmtop
QB_A16_A01_sys.xml
run.bat
run.sh
01:17:28 (19836): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:28 (19836): 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\3\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\3\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
04:07:07 (19836): C:/Windows/system32/cmd.exe exited; CPU time 8656.765625
04:07:07 (19836): 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: 150695071 bytes.
Dumping objects ->
{3835298} normal block at 0x000001F9381CDA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001F9365855F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001F936585510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001F936585120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001F936585580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001F93821B500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001F9381C4830, 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) : {3835209} normal block at 0x000001F93657DA90, 8 bytes long.
 Data: <  Q6&#249;   > 00 00 51 36 F9 01 00 00 
{3834587} normal block at 0x000001F9381C4CF0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F93657E120, 8 bytes long.
 Data: <&#160;H*8&#249;   > A0 48 2A 38 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F936571100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F936572610, 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 0x000001F936585D00, 16 bytes long.
 Data: <XnX6&#249;           > 58 6E 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F936586430, 16 bytes long.
 Data: <0nX6&#249;           > 30 6E 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F936581C50, 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 0x000001F936586610, 16 bytes long.
 Data: < nX6&#249;           > 08 6E 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F936585CB0, 16 bytes long.
 Data: <&#224;mX6&#249;           > E0 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F936586340, 16 bytes long.
 Data: <&#184;mX6&#249;           > B8 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F936585B70, 16 bytes long.
 Data: < mX6&#249;           > 90 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F936585040, 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 0x000001F9365863E0, 16 bytes long.
 Data: <&#168;&#244;V6&#249;           > A8 F4 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F936581530, 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 0x000001F936586930, 16 bytes long.
 Data: < &#244;V6&#249;           > 80 F4 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9365867F0, 16 bytes long.
 Data: <X&#244;V6&#249;           > 58 F4 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F9365862F0, 16 bytes long.
 Data: <0&#244;V6&#249;           > 30 F4 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9365867A0, 16 bytes long.
 Data: < &#244;V6&#249;           > 08 F4 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F936586520, 16 bytes long.
 Data: <&#224;&#243;V6&#249;           > E0 F3 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F936586250, 16 bytes long.
 Data: <&#184;&#243;V6&#249;           > B8 F3 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F936581BF0, 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 0x000001F9365868E0, 16 bytes long.
 Data: < &#243;V6&#249;           > 90 F3 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F93656F390, 320 bytes long.
 Data: <&#224;hX6&#249;   &#240; X6&#249;   > E0 68 58 36 F9 01 00 00 F0 1B 58 36 F9 01 00 00 
{275} normal block at 0x000001F936585F80, 16 bytes long.
 Data: <pmX6&#249;           > 70 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F936586160, 16 bytes long.
 Data: <HmX6&#249;           > 48 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F936581AD0, 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 0x000001F936586020, 16 bytes long.
 Data: < mX6&#249;           > 20 6D 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F936581830, 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 0x000001F936585F30, 16 bytes long.
 Data: <hlX6&#249;           > 68 6C 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F936586A20, 16 bytes long.
 Data: <@lX6&#249;           > 40 6C 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9365860C0, 16 bytes long.
 Data: < lX6&#249;           > 18 6C 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9365864D0, 16 bytes long.
 Data: <&#240;kX6&#249;           > F0 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F936586980, 16 bytes long.
 Data: <&#200;kX6&#249;           > C8 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F936586660, 16 bytes long.
 Data: <&#160;kX6&#249;           > A0 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F936586840, 16 bytes long.
 Data: <&#208;OX6&#249;           > D0 4F 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F936584FD0, 40 bytes long.
 Data: <@hX6&#249;    &#181;!8&#249;   > 40 68 58 36 F9 01 00 00 00 B5 21 38 F9 01 00 00 
{261} normal block at 0x000001F936586890, 16 bytes long.
 Data: < kX6&#249;           > 80 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F936585E40, 16 bytes long.
 Data: <XkX6&#249;           > 58 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F936581B30, 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 0x000001F936586070, 16 bytes long.
 Data: <0kX6&#249;           > 30 6B 58 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F936586B30, 992 bytes long.
 Data: <p`X6&#249;   0 X6&#249;   > 70 60 58 36 F9 01 00 00 30 1B 58 36 F9 01 00 00 
{93} normal block at 0x000001F936581110, 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 0x000001F93657DA40, 16 bytes long.
 Data: < &#240;V6&#249;           > 20 F0 56 36 F9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F93656F020, 40 bytes long.
 Data: <@&#218;W6&#249;     X6&#249;   > 40 DA 57 36 F9 01 00 00 10 11 58 36 F9 01 00 00 
{70} normal block at 0x000001F93657DF90, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F93657DE00, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F93657D9F0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F93657DDB0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F93657E080, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F93657D6D0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F93657D9A0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F93657DD60, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F93657D810, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F93657DD10, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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