Task 38640671

Name BACE_A16_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND7997_0
Workunit 31587988
Created 1 May 2026, 19:09:08 UTC
Sent 1 May 2026, 19:09:12 UTC
Report deadline 6 May 2026, 19:09:12 UTC
Received 3 May 2026, 4:09:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 8 hours 48 min 26 sec
CPU time 7 hours 50 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 584.61 MB
Peak swap size 2.14 GB
Peak disk usage 3.40 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:23:16 (8356): wrapper (7.9.26016): starting
13:23:16 (8356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
run.bat
run.sh
13:23:18 (8356): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:23:18 (8356): 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\4\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\4\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
22:09:06 (8356): C:/Windows/system32/cmd.exe exited; CPU time 28213.156250
22:09:06 (8356): 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: 319051327 bytes.
Dumping objects ->
{3835251} normal block at 0x0000028475215460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000028475214F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000028475215230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000028475214970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000028475215310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000284750FB8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000284736E27A0, 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) : {3835162} normal block at 0x00000284736D65D0, 8 bytes long.
 Data: <  bs&#132;   > 00 00 62 73 84 02 00 00 
{3834555} normal block at 0x00000284736E2080, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000284736D6120, 8 bytes long.
 Data: <&#192; us&#132;   > C0 1C 75 73 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000284736DFB30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000284736CA550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000284736E1250, 16 bytes long.
 Data: <x1ns&#132;           > 78 31 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000284736E0FD0, 16 bytes long.
 Data: <P1ns&#132;           > 50 31 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284736DC5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000284736E1200, 16 bytes long.
 Data: <(1ns&#132;           > 28 31 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284736E0F80, 16 bytes long.
 Data: < 1ns&#132;           > 00 31 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000284736E11B0, 16 bytes long.
 Data: <&#216;0ns&#132;           > D8 30 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000284736E19D0, 16 bytes long.
 Data: <&#176;0ns&#132;           > B0 30 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000284736DACC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000284736E1980, 16 bytes long.
 Data: <&#168;&#189;ms&#132;           > A8 BD 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000284736DC540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000284736E0F30, 16 bytes long.
 Data: < &#189;ms&#132;           > 80 BD 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000284736E0E40, 16 bytes long.
 Data: <X&#189;ms&#132;           > 58 BD 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000284736E1160, 16 bytes long.
 Data: <0&#189;ms&#132;           > 30 BD 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000284736E1930, 16 bytes long.
 Data: < &#189;ms&#132;           > 08 BD 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000284736E1340, 16 bytes long.
 Data: <&#224;&#188;ms&#132;           > E0 BC 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284736E1660, 16 bytes long.
 Data: <&#184;&#188;ms&#132;           > B8 BC 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284736DCF00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x00000284736E0EE0, 16 bytes long.
 Data: < &#188;ms&#132;           > 90 BC 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000284736DBC90, 320 bytes long.
 Data: <&#224; ns&#132;    &#207;ms&#132;   > E0 0E 6E 73 84 02 00 00 00 CF 6D 73 84 02 00 00 
{268} normal block at 0x00000284736E0DA0, 16 bytes long.
 Data: < 0ns&#132;           > 90 30 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000284736E0DF0, 16 bytes long.
 Data: <h0ns&#132;           > 68 30 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000284736DC4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000284736E1020, 16 bytes long.
 Data: <@0ns&#132;           > 40 30 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000284736DC420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000284736E0D50, 16 bytes long.
 Data: < /ns&#132;           > 88 2F 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000284736E17F0, 16 bytes long.
 Data: <`/ns&#132;           > 60 2F 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000284736E1110, 16 bytes long.
 Data: <8/ns&#132;           > 38 2F 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000284736E0CB0, 16 bytes long.
 Data: < /ns&#132;           > 10 2F 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000284736E0C60, 16 bytes long.
 Data: <&#232;.ns&#132;           > E8 2E 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000284736E17A0, 16 bytes long.
 Data: <&#192;.ns&#132;           > C0 2E 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000284736E0A80, 16 bytes long.
 Data: <p&#178;ms&#132;           > 70 B2 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000284736DB270, 40 bytes long.
 Data: <  ns&#132;   &#192;&#184; u&#132;   > 80 0A 6E 73 84 02 00 00 C0 B8 0F 75 84 02 00 00 
{254} normal block at 0x00000284736E0C10, 16 bytes long.
 Data: <&#160;.ns&#132;           > A0 2E 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000284736E10C0, 16 bytes long.
 Data: <x.ns&#132;           > 78 2E 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000284736DC3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000284736E0E90, 16 bytes long.
 Data: <P.ns&#132;           > 50 2E 6E 73 84 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000284736E2E50, 992 bytes long.
 Data: <  ns&#132;   &#192;&#195;ms&#132;   > 90 0E 6E 73 84 02 00 00 C0 C3 6D 73 84 02 00 00 
{86} normal block at 0x00000284736DC060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000284736D60D0, 16 bytes long.
 Data: <&#224;&#171;ms&#132;           > E0 AB 6D 73 84 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000284736DABE0, 40 bytes long.
 Data: <&#208;`ms&#132;   `&#192;ms&#132;   > D0 60 6D 73 84 02 00 00 60 C0 6D 73 84 02 00 00 
{63} normal block at 0x00000284736D6D00, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000284736D6850, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000284736D6760, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000284736D6CB0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000284736D5EA0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000284736D69E0, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000284736D6080, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000284736D6990, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000284736D6A80, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000284736D66C0, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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