Task 38638699

Name BACE_A12_A35_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND8215_0
Workunit 31586446
Created 30 Apr 2026, 9:40:14 UTC
Sent 30 Apr 2026, 9:40:22 UTC
Report deadline 5 May 2026, 9:40:22 UTC
Received 1 May 2026, 3:29:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 30 min 24 sec
CPU time 4 hours 12 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.26 MB
Peak swap size 12.96 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:57:44 (29892): wrapper (7.9.26016): starting
00:57:44 (29892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
run.bat
run.sh
00:57:45 (29892): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:57:45 (29892): 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\005\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\005\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
05:28:38 (29892): C:/Windows/system32/cmd.exe exited; CPU time 15164.062500
05:28:38 (29892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 505227119 bytes.
Dumping objects ->
{3835542} normal block at 0x0000021261234930, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000021263034470, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x0000021263034410, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x0000021263034D70, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x0000021263034950, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x00000212612347E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x000002126128B000, 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) : {3835453} normal block at 0x000002126122D700, 8 bytes long.
 Data: <  na    > 00 00 6E 61 12 02 00 00 
{3834677} normal block at 0x000002126128C5F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002126122D2A0, 8 bytes long.
 Data: < &#214;!a    > 20 D6 21 61 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021261220B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021261221DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000021261235630, 16 bytes long.
 Data: <&#248;e#a            > F8 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021261236030, 16 bytes long.
 Data: <&#208;e#a            > D0 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021261231420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000021261235F40, 16 bytes long.
 Data: <&#168;e#a            > A8 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021261235A40, 16 bytes long.
 Data: < e#a            > 80 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021261235720, 16 bytes long.
 Data: <Xe#a            > 58 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021261235450, 16 bytes long.
 Data: <0e#a            > 30 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021261234B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000021261236260, 16 bytes long.
 Data: <X "a            > 58 06 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000212612310C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000021261235860, 16 bytes long.
 Data: <0 "a            > 30 06 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021261235EF0, 16 bytes long.
 Data: <  "a            > 08 06 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021261235EA0, 16 bytes long.
 Data: <&#224; "a            > E0 05 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212612355E0, 16 bytes long.
 Data: <&#184; "a            > B8 05 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021261235E50, 16 bytes long.
 Data: <  "a            > 90 05 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021261235E00, 16 bytes long.
 Data: <h "a            > 68 05 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021261231180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000021261235CC0, 16 bytes long.
 Data: <@ "a            > 40 05 22 61 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021261220540, 320 bytes long.
 Data: <&#192;\#a      #a    > C0 5C 23 61 12 02 00 00 80 11 23 61 12 02 00 00 
{270} normal block at 0x0000021261236210, 16 bytes long.
 Data: < e#a            > 10 65 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000212612359F0, 16 bytes long.
 Data: <&#232;d#a            > E8 64 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000212612315A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000212612360D0, 16 bytes long.
 Data: <&#192;d#a            > C0 64 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021261230BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000021261235F90, 16 bytes long.
 Data: < d#a            > 08 64 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021261235DB0, 16 bytes long.
 Data: <&#224;c#a            > E0 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212612361C0, 16 bytes long.
 Data: <&#184;c#a            > B8 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021261235810, 16 bytes long.
 Data: < c#a            > 90 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021261235B30, 16 bytes long.
 Data: <hc#a            > 68 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021261236120, 16 bytes long.
 Data: <@c#a            > 40 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021261235590, 16 bytes long.
 Data: <&#240;J#a            > F0 4A 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021261234AF0, 40 bytes long.
 Data: < U#a    &#224;G#a    > 90 55 23 61 12 02 00 00 E0 47 23 61 12 02 00 00 
{256} normal block at 0x0000021261235D60, 16 bytes long.
 Data: < c#a            > 20 63 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000212612359A0, 16 bytes long.
 Data: <&#248;b#a            > F8 62 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000212612311E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000021261235C70, 16 bytes long.
 Data: <&#208;b#a            > D0 62 23 61 12 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000212612362D0, 992 bytes long.
 Data: <p\#a    &#224; #a    > 70 5C 23 61 12 02 00 00 E0 11 23 61 12 02 00 00 
{88} normal block at 0x0000021261230B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002126122CFD0, 16 bytes long.
 Data: < &#197;!a            > 20 C5 21 61 12 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002126121C520, 40 bytes long.
 Data: <&#208;&#207;"a      #a    > D0 CF 22 61 12 02 00 00 80 0B 23 61 12 02 00 00 
{65} normal block at 0x000002126122D340, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002126122D5C0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002126122D660, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002126122D570, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002126122D610, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002126122D250, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002126122D890, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002126122D4D0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002126122DE30, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002126122D6B0, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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