Task 38641737

Name BACE_A04_A35_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND4734_0
Workunit 31588852
Created 3 May 2026, 5:08:38 UTC
Sent 3 May 2026, 5:08:39 UTC
Report deadline 8 May 2026, 5:08:39 UTC
Received 3 May 2026, 8:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638317
Run time 3 hours 9 min 59 sec
CPU time 3 hours 12 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.40 MB
Peak swap size 9.94 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:10:13 (23060): wrapper (7.9.26016): starting
14:10:13 (23060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
14:10:14 (23060): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:14 (23060): 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\14\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\14\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
17:17:35 (23060): C:/Windows/system32/cmd.exe exited; CPU time 11538.703125
17:17:35 (23060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 222161743 bytes.
Dumping objects ->
{3835557} normal block at 0x0000016B32375BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000016B323758D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x0000016B323757F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x0000016B32375B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000016B323756A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x0000016B3444BC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x0000016B323DAC70, 141 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) : {3835468} normal block at 0x0000016B3236DAF0, 8 bytes long.
 Data: <  42k   > 00 00 34 32 6B 01 00 00 
{3834748} normal block at 0x0000016B323DA930, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x0000016B3236DFF0, 8 bytes long.
 Data: <  52k   > 80 E4 35 32 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016B32361E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B32362ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000016B32376530, 16 bytes long.
 Data: <xt72k           > 78 74 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B32376120, 16 bytes long.
 Data: <Pt72k           > 50 74 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B32371BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000016B32376670, 16 bytes long.
 Data: <(t72k           > 28 74 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B323763A0, 16 bytes long.
 Data: < t72k           > 00 74 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016B32376D50, 16 bytes long.
 Data: <&#216;s72k           > D8 73 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B32376940, 16 bytes long.
 Data: <&#176;s72k           > B0 73 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B32375D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000016B32376F30, 16 bytes long.
 Data: <8U72k           > 38 55 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B32371880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000016B32376210, 16 bytes long.
 Data: < U72k           > 10 55 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016B32376E40, 16 bytes long.
 Data: < T72k           > E8 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B323764E0, 16 bytes long.
 Data: <&#192;T72k           > C0 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B32376030, 16 bytes long.
 Data: < T72k           > 98 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B32376D00, 16 bytes long.
 Data: <pT72k           > 70 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B323761C0, 16 bytes long.
 Data: <HT72k           > 48 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016B323717C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000016B323768A0, 16 bytes long.
 Data: < T72k           > 20 54 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B32375420, 320 bytes long.
 Data: < h72k   &#192; 72k   > A0 68 37 32 6B 01 00 00 C0 17 37 32 6B 01 00 00 
{274} normal block at 0x0000016B323760D0, 16 bytes long.
 Data: < s72k           > 90 73 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B32376E90, 16 bytes long.
 Data: <hs72k           > 68 73 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B32371760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000016B32376BC0, 16 bytes long.
 Data: <@s72k           > 40 73 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B323711C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000016B32376C60, 16 bytes long.
 Data: < r72k           > 88 72 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B32376CB0, 16 bytes long.
 Data: <`r72k           > 60 72 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B32376B20, 16 bytes long.
 Data: <8r72k           > 38 72 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B32376DA0, 16 bytes long.
 Data: < r72k           > 10 72 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B32376800, 16 bytes long.
 Data: < q72k           > E8 71 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B323763F0, 16 bytes long.
 Data: <&#192;q72k           > C0 71 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B32376490, 16 bytes long.
 Data: < W72k           > 80 57 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016B32375780, 40 bytes long.
 Data: < d72k    &#188;D4k   > 90 64 37 32 6B 01 00 00 00 BC 44 34 6B 01 00 00 
{260} normal block at 0x0000016B32376300, 16 bytes long.
 Data: < q72k           > A0 71 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016B32376760, 16 bytes long.
 Data: <xq72k           > 78 71 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016B32371820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000016B323769E0, 16 bytes long.
 Data: <Pq72k           > 50 71 37 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016B32377150, 992 bytes long.
 Data: < i72k     72k   > E0 69 37 32 6B 01 00 00 20 18 37 32 6B 01 00 00 
{92} normal block at 0x0000016B32371B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000016B3236D960, 16 bytes long.
 Data: <  52k           > 10 F1 35 32 6B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000016B3235F110, 40 bytes long.
 Data: <`&#217;62k     72k   > 60 D9 36 32 6B 01 00 00 80 1B 37 32 6B 01 00 00 
{67} normal block at 0x0000016B3236D910, 16 bytes long.
 Data: <  ]&#167;            > 80 EA 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B3236DDC0, 16 bytes long.
 Data: <@ ]&#167;            > 40 E9 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B3236DB40, 16 bytes long.
 Data: < WZ&#167;            > F8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B3236E130, 16 bytes long.
 Data: <&#216;WZ&#167;            > D8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B3236E2C0, 16 bytes long.
 Data: <P Z&#167;            > 50 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016B3236E680, 16 bytes long.
 Data: <0 Z&#167;            > 30 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016B3236DF00, 16 bytes long.
 Data: <  Z&#167;            > E0 02 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016B3236E0E0, 16 bytes long.
 Data: <  Z&#167;            > 10 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016B3236D8C0, 16 bytes long.
 Data: <p Z&#167;            > 70 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016B3236DD70, 16 bytes long.
 Data: < &#192;X&#167;            > 18 C0 58 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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