Task 38645011

Name BACE_A28_A31_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND7238_1
Workunit 31589162
Created 11 May 2026, 15:33:23 UTC
Sent 11 May 2026, 15:33:31 UTC
Report deadline 16 May 2026, 15:33:31 UTC
Received 13 May 2026, 11:32:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 10 hours 18 min 51 sec
CPU time 10 hours 18 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 591.40 MB
Peak swap size 12.76 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:23:11 (1748): wrapper (7.9.26016): starting
03:23:11 (1748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A31_0.pdb
QB_A28_A31_0.xml
QB_A28_A31.inpcrd
QB_A28_A31_input.yaml
QB_A28_A31.pdb
QB_A28_A31.prmtop
QB_A28_A31_sys.xml
run.bat
run.sh
03:23:13 (1748): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:23:13 (1748): 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
13:31:14 (1748): C:/Windows/system32/cmd.exe exited; CPU time 37131.156250
13:31:14 (1748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 404472873 bytes.
Dumping objects ->
{3835249} normal block at 0x000002770D991330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002770D990ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002770D991640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000002770D990FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002770D990840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000002770DA84F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000002770DAE0C70, 120 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) : {3835160} normal block at 0x000002770BE76A00, 8 bytes long.
 Data: <  &#222; w   > 00 00 DE 0B 77 02 00 00 
{3834551} normal block at 0x000002770DAE0BB0, 120 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 0x000002770BE76870, 8 bytes long.
 Data: <  &#174; w   > 10 17 AE 0D 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002770BE81130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002770BE7C400, 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 0x000002770BE828F0, 16 bytes long.
 Data: <(6&#232; w           > 28 36 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002770BE82210, 16 bytes long.
 Data: < 6&#232; w           > 00 36 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002770BE7CC80, 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 0x000002770BE82170, 16 bytes long.
 Data: <&#216;5&#232; w           > D8 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002770BE82580, 16 bytes long.
 Data: <&#176;5&#232; w           > B0 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002770BE81F40, 16 bytes long.
 Data: < 5&#232; w           > 88 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002770BE82B20, 16 bytes long.
 Data: <`5&#232; w           > 60 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002770BE7B230, 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 0x000002770BE82DA0, 16 bytes long.
 Data: <&#216;[&#230; w           > D8 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002770BE7C7A0, 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 0x000002770BE820D0, 16 bytes long.
 Data: <&#176;[&#230; w           > B0 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002770BE82E90, 16 bytes long.
 Data: < [&#230; w           > 88 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002770BE82E40, 16 bytes long.
 Data: <`[&#230; w           > 60 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002770BE82D50, 16 bytes long.
 Data: <8[&#230; w           > 38 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002770BE826C0, 16 bytes long.
 Data: < [&#230; w           > 10 5B E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002770BE828A0, 16 bytes long.
 Data: <&#232;Z&#230; w           > E8 5A E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002770BE7D100, 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 0x000002770BE821C0, 16 bytes long.
 Data: <&#192;Z&#230; w           > C0 5A E6 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002770BE65AC0, 320 bytes long.
 Data: <&#192;!&#232; w    &#209;&#231; w   > C0 21 E8 0B 77 02 00 00 00 D1 E7 0B 77 02 00 00 
{270} normal block at 0x000002770BE82850, 16 bytes long.
 Data: <@5&#232; w           > 40 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002770BE82080, 16 bytes long.
 Data: < 5&#232; w           > 18 35 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002770BE7CC20, 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 0x000002770BE823F0, 16 bytes long.
 Data: <&#240;4&#232; w           > F0 34 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002770BE7D400, 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 0x000002770BE82BC0, 16 bytes long.
 Data: <84&#232; w           > 38 34 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002770BE82D00, 16 bytes long.
 Data: < 4&#232; w           > 10 34 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002770BE81FE0, 16 bytes long.
 Data: <&#232;3&#232; w           > E8 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002770BE82AD0, 16 bytes long.
 Data: <&#192;3&#232; w           > C0 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002770BE81F90, 16 bytes long.
 Data: < 3&#232; w           > 98 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002770BE82990, 16 bytes long.
 Data: <p3&#232; w           > 70 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002770BE82030, 16 bytes long.
 Data: <&#176;&#181;&#231; w           > B0 B5 E7 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002770BE7B5B0, 40 bytes long.
 Data: <0 &#232; w   pO&#168; w   > 30 20 E8 0B 77 02 00 00 70 4F A8 0D 77 02 00 00 
{256} normal block at 0x000002770BE82C10, 16 bytes long.
 Data: <P3&#232; w           > 50 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002770BE82B70, 16 bytes long.
 Data: <(3&#232; w           > 28 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002770BE7CFE0, 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 0x000002770BE82670, 16 bytes long.
 Data: < 3&#232; w           > 00 33 E8 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002770BE83300, 992 bytes long.
 Data: <p&&#232; w   &#224;&#207;&#231; w   > 70 26 E8 0B 77 02 00 00 E0 CF E7 0B 77 02 00 00 
{88} normal block at 0x000002770BE7D040, 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 0x000002770BE76F00, 16 bytes long.
 Data: <`&#180;&#231; w           > 60 B4 E7 0B 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002770BE7B460, 40 bytes long.
 Data: < o&#231; w   @&#208;&#231; w   > 00 6F E7 0B 77 02 00 00 40 D0 E7 0B 77 02 00 00 
{65} normal block at 0x000002770BE76E10, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002770BE77180, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002770BE76E60, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002770BE76DC0, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002770BE77130, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002770BE76AF0, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002770BE76D20, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002770BE76780, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002770BE77090, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002770BE76D70, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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