Task 38601262

Name BACE_A32_A11_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND5427_0
Workunit 31555866
Created 9 Apr 2026, 12:08:58 UTC
Sent 9 Apr 2026, 12:09:05 UTC
Report deadline 14 Apr 2026, 12:09:05 UTC
Received 9 Apr 2026, 14:39:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 30 min 14 sec
CPU time 2 hours 30 min 10 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 673.98 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:09:42 (26060): wrapper (7.9.26016): starting
14:09:42 (26060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
14:09:43 (26060): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:09:43 (26060): 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\0\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\0\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
16:39:26 (26060): C:/Windows/system32/cmd.exe exited; CPU time 9010.421875
16:39:26 (26060): 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: 125708577 bytes.
Dumping objects ->
{3835236} normal block at 0x00000204E97DF7B0, 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 0x00000204E97DF970, 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 0x00000204E97DF900, 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 0x00000204E7AC7770, 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 0x00000204E7AC7700, 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 0x00000204E982D190, 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 0x00000204E7ABE1E0, 8 bytes long.
 Data: <  &#167;&#231;    > 00 00 A7 E7 04 02 00 00 
{3833961} normal block at 0x00000204E7ABDB50, 8 bytes long.
 Data: < k&#139;&#233;    > 10 6B 8B E9 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000204E7AB1930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000204E7AB1CA0, 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 0x00000204E7AC85D0, 16 bytes long.
 Data: <(&#141;&#172;&#231;            > 28 8D AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000204E7AC7F90, 16 bytes long.
 Data: < &#141;&#172;&#231;            > 00 8D AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000204E7ABFFE0, 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 0x00000204E7AC8300, 16 bytes long.
 Data: <&#216;&#140;&#172;&#231;            > D8 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000204E7AC80D0, 16 bytes long.
 Data: <&#176;&#140;&#172;&#231;            > B0 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000204E7AC8490, 16 bytes long.
 Data: < &#140;&#172;&#231;            > 88 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204E7AC7DB0, 16 bytes long.
 Data: <`&#140;&#172;&#231;            > 60 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000204E7AC78C0, 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 0x00000204E7AC82B0, 16 bytes long.
 Data: <8 &#171;&#231;            > 38 0A AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204E7ABF920, 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 0x00000204E7AC8710, 16 bytes long.
 Data: <  &#171;&#231;            > 10 0A AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000204E7AC8850, 16 bytes long.
 Data: <&#232;	&#171;&#231;            > E8 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204E7AC7A90, 16 bytes long.
 Data: <&#192;	&#171;&#231;            > C0 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204E7AC7CC0, 16 bytes long.
 Data: < 	&#171;&#231;            > 98 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204E7AC8260, 16 bytes long.
 Data: <p	&#171;&#231;            > 70 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204E7AC8580, 16 bytes long.
 Data: <H	&#171;&#231;            > 48 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204E7ABFCE0, 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 0x00000204E7AC8990, 16 bytes long.
 Data: < 	&#171;&#231;            > 20 09 AB E7 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000204E7AB0920, 320 bytes long.
 Data: < &#137;&#172;&#231;    &#224;&#252;&#171;&#231;    > 90 89 AC E7 04 02 00 00 E0 FC AB E7 04 02 00 00 
{276} normal block at 0x00000204E7AC7EF0, 16 bytes long.
 Data: <@&#140;&#172;&#231;            > 40 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204E7AC8530, 16 bytes long.
 Data: < &#140;&#172;&#231;            > 18 8C AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000204E7ABFDA0, 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 0x00000204E7AC8080, 16 bytes long.
 Data: <&#240;&#139;&#172;&#231;            > F0 8B AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204E7AC0520, 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 0x00000204E7AC8620, 16 bytes long.
 Data: <8&#139;&#172;&#231;            > 38 8B AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204E7AC7D60, 16 bytes long.
 Data: < &#139;&#172;&#231;            > 10 8B AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204E7AC7C70, 16 bytes long.
 Data: <&#232;&#138;&#172;&#231;            > E8 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204E7AC7A40, 16 bytes long.
 Data: <&#192;&#138;&#172;&#231;            > C0 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204E7AC7BD0, 16 bytes long.
 Data: < &#138;&#172;&#231;            > 98 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204E7AC7E50, 16 bytes long.
 Data: <p&#138;&#172;&#231;            > 70 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204E7AC7EA0, 16 bytes long.
 Data: <0y&#172;&#231;            > 30 79 AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204E7AC7930, 40 bytes long.
 Data: <&#160;~&#172;&#231;     &#209;&#130;&#233;    > A0 7E AC E7 04 02 00 00 90 D1 82 E9 04 02 00 00 
{262} normal block at 0x00000204E7AC83A0, 16 bytes long.
 Data: <P&#138;&#172;&#231;            > 50 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000204E7AC84E0, 16 bytes long.
 Data: <(&#138;&#172;&#231;            > 28 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204E7AC0640, 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 0x00000204E7AC88F0, 16 bytes long.
 Data: < &#138;&#172;&#231;            > 00 8A AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000204E7AC8A00, 992 bytes long.
 Data: <&#240; &#172;&#231;    @ &#172;&#231;    > F0 88 AC E7 04 02 00 00 40 06 AC E7 04 02 00 00 
{94} normal block at 0x00000204E7AC02E0, 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 0x00000204E7ABE190, 16 bytes long.
 Data: <0r&#172;&#231;            > 30 72 AC E7 04 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000204E7AC7230, 40 bytes long.
 Data: < &#225;&#171;&#231;    &#224; &#172;&#231;    > 90 E1 AB E7 04 02 00 00 E0 02 AC E7 04 02 00 00 
{71} normal block at 0x00000204E7ABDBF0, 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 0x00000204E7ABE370, 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 0x00000204E7ABE140, 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 0x00000204E7ABD880, 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 0x00000204E7ABD7E0, 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 0x00000204E7ABD510, 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 0x00000204E7ABE3C0, 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 0x00000204E7ABDFB0, 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 0x00000204E7ABD560, 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 0x00000204E7ABD790, 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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