Task 38640332

Name BACE_A32_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2376_0
Workunit 31587717
Created 1 May 2026, 12:07:47 UTC
Sent 1 May 2026, 12:07:51 UTC
Report deadline 6 May 2026, 12:07:51 UTC
Received 1 May 2026, 21:13:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 25 min 3 sec
CPU time 3 hours 25 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.68 MB
Peak swap size 9.82 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:52:24 (2064): wrapper (7.9.26016): starting
19:52:24 (2064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
19:52:25 (2064): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:25 (2064): 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\1\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\1\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
23:13:32 (2064): C:/Windows/system32/cmd.exe exited; CPU time 12303.125000
23:13:32 (2064): 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: 189771105 bytes.
Dumping objects ->
{3835531} normal block at 0x0000018ACC20D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000018ACC20CF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000018ACC20CC00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000018ACC20C6C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000018ACA4D4ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000018ACC256070, 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) : {3835443} normal block at 0x0000018ACA4CDC30, 8 bytes long.
 Data: <  &#179;&#202;&#138;   > 00 00 B3 CA 8A 01 00 00 
{3833967} normal block at 0x0000018ACA4CD2D0, 8 bytes long.
 Data: <&#240;w*&#204;&#138;   > F0 77 2A CC 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018ACA4C2340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018ACA4BF860, 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 0x0000018ACA4D5430, 16 bytes long.
 Data: <&#200;fM&#202;&#138;           > C8 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018ACA4D5F70, 16 bytes long.
 Data: <&#160;fM&#202;&#138;           > A0 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018ACA4D0EB0, 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 0x0000018ACA4D5480, 16 bytes long.
 Data: <xfM&#202;&#138;           > 78 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018ACA4D53E0, 16 bytes long.
 Data: <PfM&#202;&#138;           > 50 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018ACA4D62E0, 16 bytes long.
 Data: <(fM&#202;&#138;           > 28 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018ACA4D5C00, 16 bytes long.
 Data: < fM&#202;&#138;           > 00 66 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018ACA4D47D0, 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 0x0000018ACA4D5BB0, 16 bytes long.
 Data: <  L&#202;&#138;           > 88 15 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018ACA4D14B0, 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 0x0000018ACA4D6330, 16 bytes long.
 Data: <` L&#202;&#138;           > 60 15 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018ACA4D5F20, 16 bytes long.
 Data: <8 L&#202;&#138;           > 38 15 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018ACA4D5B60, 16 bytes long.
 Data: <  L&#202;&#138;           > 10 15 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018ACA4D5E80, 16 bytes long.
 Data: <&#232; L&#202;&#138;           > E8 14 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018ACA4D5610, 16 bytes long.
 Data: <&#192; L&#202;&#138;           > C0 14 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018ACA4D5B10, 16 bytes long.
 Data: <  L&#202;&#138;           > 98 14 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018ACA4D0A30, 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 0x0000018ACA4D6240, 16 bytes long.
 Data: <p L&#202;&#138;           > 70 14 4C CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018ACA4C1470, 320 bytes long.
 Data: <@bM&#202;&#138;   0 M&#202;&#138;   > 40 62 4D CA 8A 01 00 00 30 0A 4D CA 8A 01 00 00 
{279} normal block at 0x0000018ACA4D59D0, 16 bytes long.
 Data: <&#224;eM&#202;&#138;           > E0 65 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018ACA4D61A0, 16 bytes long.
 Data: <&#184;eM&#202;&#138;           > B8 65 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018ACA4D0E50, 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 0x0000018ACA4D5E30, 16 bytes long.
 Data: < eM&#202;&#138;           > 90 65 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018ACA4D1090, 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 0x0000018ACA4D6290, 16 bytes long.
 Data: <&#216;dM&#202;&#138;           > D8 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018ACA4D5A20, 16 bytes long.
 Data: <&#176;dM&#202;&#138;           > B0 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018ACA4D57A0, 16 bytes long.
 Data: < dM&#202;&#138;           > 88 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018ACA4D5AC0, 16 bytes long.
 Data: <`dM&#202;&#138;           > 60 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018ACA4D55C0, 16 bytes long.
 Data: <8dM&#202;&#138;           > 38 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018ACA4D5CF0, 16 bytes long.
 Data: < dM&#202;&#138;           > 10 64 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018ACA4D5ED0, 16 bytes long.
 Data: < IM&#202;&#138;           > 90 49 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018ACA4D4990, 40 bytes long.
 Data: <&#208;^M&#202;&#138;   p`%&#204;&#138;   > D0 5E 4D CA 8A 01 00 00 70 60 25 CC 8A 01 00 00 
{265} normal block at 0x0000018ACA4D61F0, 16 bytes long.
 Data: <&#240;cM&#202;&#138;           > F0 63 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018ACA4D5D90, 16 bytes long.
 Data: <&#200;cM&#202;&#138;           > C8 63 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018ACA4D0970, 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 0x0000018ACA4D5980, 16 bytes long.
 Data: <&#160;cM&#202;&#138;           > A0 63 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018ACA4D63A0, 992 bytes long.
 Data: < YM&#202;&#138;   p	M&#202;&#138;   > 80 59 4D CA 8A 01 00 00 70 09 4D CA 8A 01 00 00 
{97} normal block at 0x0000018ACA4D1390, 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 0x0000018ACA4CD000, 16 bytes long.
 Data: < JM&#202;&#138;           > 00 4A 4D CA 8A 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000018ACA4D4A00, 40 bytes long.
 Data: < &#208;L&#202;&#138;     M&#202;&#138;   > 00 D0 4C CA 8A 01 00 00 90 13 4D CA 8A 01 00 00 
{74} normal block at 0x0000018ACA4CD690, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018ACA4CDDC0, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018ACA4CCFB0, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018ACA4CD230, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018ACA4CD5A0, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018ACA4CD820, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018ACA4CD4B0, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018ACA4CCF60, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018ACA4CD910, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018ACA4CDC80, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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