Task 38601902

Name BACE_A05_A12_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND3283_1
Workunit 31556331
Created 9 Apr 2026, 19:06:55 UTC
Sent 9 Apr 2026, 19:07:05 UTC
Report deadline 14 Apr 2026, 19:07:05 UTC
Received 10 Apr 2026, 8:30:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 18 min 1 sec
CPU time 3 hours 15 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.46 MB
Peak swap size 5.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:50:54 (20788): wrapper (7.9.26016): starting
22:50:54 (20788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
run.bat
run.sh
22:50:55 (20788): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:50:55 (20788): 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\10\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\10\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:07:55 (20788): C:/Windows/system32/cmd.exe exited; CPU time 11736.843750
02:07:55 (20788): 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: 235528333 bytes.
Dumping objects ->
{3835311} normal block at 0x0000024B10FF4F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000024B10FF55E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000024B10FF5570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000024B10FF5500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000024B10FF5490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000024B12D78D80, 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) : {3835223} normal block at 0x0000024B10FEE000, 8 bytes long.
 Data: <  H K   > 00 00 48 11 4B 02 00 00 
{3833959} normal block at 0x0000024B10FED510, 8 bytes long.
 Data: <&#240;&#216;&#253; K   > F0 D8 FD 10 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024B10FE0AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B10FE2070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024B10FF6740, 16 bytes long.
 Data: <Hn&#255; K           > 48 6E FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024B10FF60B0, 16 bytes long.
 Data: < n&#255; K           > 20 6E FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B10FF14B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024B10FF5DE0, 16 bytes long.
 Data: <&#248;m&#255; K           > F8 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B10FF66A0, 16 bytes long.
 Data: <&#208;m&#255; K           > D0 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B10FF5D90, 16 bytes long.
 Data: <&#168;m&#255; K           > A8 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024B10FF63D0, 16 bytes long.
 Data: < m&#255; K           > 80 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B10FF5340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024B10FF5F70, 16 bytes long.
 Data: < *&#254; K           > 88 2A FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024B10FF1750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024B10FF5E80, 16 bytes long.
 Data: <`*&#254; K           > 60 2A FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B10FF65B0, 16 bytes long.
 Data: <8*&#254; K           > 38 2A FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B10FF67E0, 16 bytes long.
 Data: < *&#254; K           > 10 2A FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B10FF6380, 16 bytes long.
 Data: <&#232;)&#254; K           > E8 29 FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B10FF6060, 16 bytes long.
 Data: <&#192;)&#254; K           > C0 29 FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024B10FF61A0, 16 bytes long.
 Data: < )&#254; K           > 98 29 FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B10FF16F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024B10FF6510, 16 bytes long.
 Data: <p)&#254; K           > 70 29 FE 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B10FE2970, 320 bytes long.
 Data: < e&#255; K   &#240; &#255; K   > 10 65 FF 10 4B 02 00 00 F0 16 FF 10 4B 02 00 00 
{275} normal block at 0x0000024B10FF5FC0, 16 bytes long.
 Data: <`m&#255; K           > 60 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024B10FF6AB0, 16 bytes long.
 Data: <8m&#255; K           > 38 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B10FF15D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024B10FF5BB0, 16 bytes long.
 Data: < m&#255; K           > 10 6D FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B10FF1450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024B10FF5CA0, 16 bytes long.
 Data: <Xl&#255; K           > 58 6C FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B10FF68D0, 16 bytes long.
 Data: <0l&#255; K           > 30 6C FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B10FF6970, 16 bytes long.
 Data: < l&#255; K           > 08 6C FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B10FF66F0, 16 bytes long.
 Data: <&#224;k&#255; K           > E0 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024B10FF5E30, 16 bytes long.
 Data: <&#184;k&#255; K           > B8 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B10FF5D40, 16 bytes long.
 Data: < k&#255; K           > 90 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024B10FF6A60, 16 bytes long.
 Data: <0P&#255; K           > 30 50 FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B10FF5030, 40 bytes long.
 Data: <`j&#255; K     &#215; K   > 60 6A FF 10 4B 02 00 00 80 8D D7 12 4B 02 00 00 
{261} normal block at 0x0000024B10FF6150, 16 bytes long.
 Data: <pk&#255; K           > 70 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024B10FF62E0, 16 bytes long.
 Data: <Hk&#255; K           > 48 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B10FF1E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024B10FF6A10, 16 bytes long.
 Data: < k&#255; K           > 20 6B FF 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024B10FF6B20, 992 bytes long.
 Data: < j&#255; K     &#255; K   > 10 6A FF 10 4B 02 00 00 10 1E FF 10 4B 02 00 00 
{93} normal block at 0x0000024B10FF1DB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024B10FEDF10, 16 bytes long.
 Data: < &#200;&#253; K           > 10 C8 FD 10 4B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024B10FDC810, 40 bytes long.
 Data: < &#223;&#254; K   &#176; &#255; K   > 10 DF FE 10 4B 02 00 00 B0 1D FF 10 4B 02 00 00 
{70} normal block at 0x0000024B10FED420, 16 bytes long.
 Data: < &#234;e1&#247;           > 80 EA 65 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B10FEDAB0, 16 bytes long.
 Data: <@&#233;e1&#247;           > 40 E9 65 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B10FEDE70, 16 bytes long.
 Data: <&#248;Wb1&#247;           > F8 57 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B10FED600, 16 bytes long.
 Data: <&#216;Wb1&#247;           > D8 57 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B10FEDA60, 16 bytes long.
 Data: <P b1&#247;           > 50 04 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B10FEDC90, 16 bytes long.
 Data: <0 b1&#247;           > 30 04 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B10FEDC40, 16 bytes long.
 Data: <&#224; b1&#247;           > E0 02 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B10FED4C0, 16 bytes long.
 Data: <  b1&#247;           > 10 04 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024B10FED3D0, 16 bytes long.
 Data: <p b1&#247;           > 70 04 62 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024B10FED9C0, 16 bytes long.
 Data: < &#192;`1&#247;           > 18 C0 60 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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