Task 38604253

Name BACE_A28_A05_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND2565_2
Workunit 31554699
Created 11 Apr 2026, 18:25:04 UTC
Sent 11 Apr 2026, 18:25:11 UTC
Report deadline 16 Apr 2026, 18:25:11 UTC
Received 11 Apr 2026, 22:41:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 4 hours 15 min 16 sec
CPU time 4 hours 13 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.81 MB
Peak swap size 12.85 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:26:04 (20872): wrapper (7.9.26016): starting
20:26:04 (20872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A05_0.pdb
QB_A28_A05_0.xml
QB_A28_A05.inpcrd
QB_A28_A05_input.yaml
QB_A28_A05.pdb
QB_A28_A05.prmtop
QB_A28_A05_sys.xml
run.bat
run.sh
20:26:05 (20872): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:26:05 (20872): 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\5\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\5\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
00:40:38 (20872): C:/Windows/system32/cmd.exe exited; CPU time 15191.015625
00:40:38 (20872): 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: 247179317 bytes.
Dumping objects ->
{3835236} normal block at 0x000002868A900C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002868A901150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002868A900CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000028688B350E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000028688B35700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000002868A97BC10, 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) : {3835148} normal block at 0x0000028688B2DBF0, 8 bytes long.
 Data: <   &#137;&#134;   > 00 00 04 89 86 02 00 00 
{3833961} normal block at 0x0000028688B2E190, 8 bytes long.
 Data: < M&#157;&#138;&#134;   > 90 4D 9D 8A 86 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028688B226A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028688B1FDC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000028688B36930, 16 bytes long.
 Data: <&#248;n&#179; &#134;           > F8 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028688B36390, 16 bytes long.
 Data: <&#208;n&#179; &#134;           > D0 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028688B301D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000028688B36340, 16 bytes long.
 Data: <&#168;n&#179; &#134;           > A8 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028688B368E0, 16 bytes long.
 Data: < n&#179; &#134;           > 80 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028688B36200, 16 bytes long.
 Data: <Xn&#179; &#134;           > 58 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028688B35E90, 16 bytes long.
 Data: <0n&#179; &#134;           > 30 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028688B351C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000028688B35E40, 16 bytes long.
 Data: <&#216;&#240;&#177; &#134;           > D8 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028688B2FAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000028688B36020, 16 bytes long.
 Data: <&#176;&#240;&#177; &#134;           > B0 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028688B36520, 16 bytes long.
 Data: < &#240;&#177; &#134;           > 88 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028688B35DA0, 16 bytes long.
 Data: <`&#240;&#177; &#134;           > 60 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028688B365C0, 16 bytes long.
 Data: <8&#240;&#177; &#134;           > 38 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028688B35D50, 16 bytes long.
 Data: < &#240;&#177; &#134;           > 10 F0 B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028688B36840, 16 bytes long.
 Data: <&#232;&#239;&#177; &#134;           > E8 EF B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028688B2F690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000028688B362F0, 16 bytes long.
 Data: <&#192;&#239;&#177; &#134;           > C0 EF B1 88 86 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028688B1EFC0, 320 bytes long.
 Data: <&#240;b&#179; &#134;    &#246;  &#134;   > F0 62 B3 88 86 02 00 00 90 F6 B2 88 86 02 00 00 
{276} normal block at 0x0000028688B36570, 16 bytes long.
 Data: < n&#179; &#134;           > 10 6E B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028688B35CB0, 16 bytes long.
 Data: <&#232;m&#179; &#134;           > E8 6D B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028688B30410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000028688B367F0, 16 bytes long.
 Data: <&#192;m&#179; &#134;           > C0 6D B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028688B30350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000028688B36A70, 16 bytes long.
 Data: < m&#179; &#134;           > 08 6D B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028688B362A0, 16 bytes long.
 Data: <&#224;l&#179; &#134;           > E0 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028688B35FD0, 16 bytes long.
 Data: <&#184;l&#179; &#134;           > B8 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028688B35C10, 16 bytes long.
 Data: < l&#179; &#134;           > 90 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028688B364D0, 16 bytes long.
 Data: <hl&#179; &#134;           > 68 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028688B36750, 16 bytes long.
 Data: <@l&#179; &#134;           > 40 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028688B36B60, 16 bytes long.
 Data: <&#176;U&#179; &#134;           > B0 55 B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028688B355B0, 40 bytes long.
 Data: <`k&#179; &#134;    &#188;&#151;&#138;&#134;   > 60 6B B3 88 86 02 00 00 10 BC 97 8A 86 02 00 00 
{262} normal block at 0x0000028688B35EE0, 16 bytes long.
 Data: < l&#179; &#134;           > 20 6C B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028688B367A0, 16 bytes long.
 Data: <&#248;k&#179; &#134;           > F8 6B B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028688B2F8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000028688B35C60, 16 bytes long.
 Data: <&#208;k&#179; &#134;           > D0 6B B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028688B36BD0, 992 bytes long.
 Data: <`\&#179; &#134;   &#208;&#248;  &#134;   > 60 5C B3 88 86 02 00 00 D0 F8 B2 88 86 02 00 00 
{94} normal block at 0x0000028688B2F7B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000028688B2DAB0, 16 bytes long.
 Data: <&#240;S&#179; &#134;           > F0 53 B3 88 86 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000028688B353F0, 40 bytes long.
 Data: <&#176;&#218;  &#134;   &#176;&#247;  &#134;   > B0 DA B2 88 86 02 00 00 B0 F7 B2 88 86 02 00 00 
{71} normal block at 0x0000028688B2D470, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028688B2D650, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028688B2E0A0, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028688B2D330, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028688B2D790, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028688B2D600, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028688B2E050, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028688B2DA60, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028688B2D740, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028688B2DEC0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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