Task 38598664

Name BACE_A02_A22_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND8000_2
Workunit 31553686
Created 8 Apr 2026, 11:00:22 UTC
Sent 8 Apr 2026, 11:00:35 UTC
Report deadline 13 Apr 2026, 11:00:35 UTC
Received 8 Apr 2026, 14:55:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 37 min 18 sec
CPU time 3 hours 31 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.32 MB
Peak swap size 8.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:18:03 (36520): wrapper (7.9.26016): starting
07:18:03 (36520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A22_0.pdb
QB_A02_A22_0.xml
QB_A02_A22.inpcrd
QB_A02_A22_input.yaml
QB_A02_A22.pdb
QB_A02_A22.prmtop
QB_A02_A22_sys.xml
run.bat
run.sh
07:18:04 (36520): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:18:04 (36520): 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\22\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\22\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
10:54:41 (36520): C:/Windows/system32/cmd.exe exited; CPU time 12684.687500
10:54:41 (36520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 254477763 bytes.
Dumping objects ->
{3835219} normal block at 0x0000015D49FD5900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000015D49FD5580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000015D49FD54A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000015D49FD59E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000015D49FD5430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000015D4BD3B900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000015D4BD4F6D0, 102 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) : {3835130} normal block at 0x0000015D49FCD840, 8 bytes long.
 Data: <  &#245;I]   > 00 00 F5 49 5D 01 00 00 
{3834528} normal block at 0x0000015D4BD4F0A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000015D49FCDCF0, 8 bytes long.
 Data: <PJ&#253;I]   > 50 4A FD 49 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000015D49FC1BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015D49FC2360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000015D49FD5DD0, 16 bytes long.
 Data: <&#216;p&#253;I]           > D8 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015D49FD6A00, 16 bytes long.
 Data: <&#176;p&#253;I]           > B0 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015D49FD1E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000015D49FD68C0, 16 bytes long.
 Data: < p&#253;I]           > 88 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015D49FD64B0, 16 bytes long.
 Data: <`p&#253;I]           > 60 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015D49FD6AF0, 16 bytes long.
 Data: <8p&#253;I]           > 38 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015D49FD5D80, 16 bytes long.
 Data: < p&#253;I]           > 10 70 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015D49FD57B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000015D49FD5C40, 16 bytes long.
 Data: <&#232;Q&#253;I]           > E8 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015D49FD1C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000015D49FD65A0, 16 bytes long.
 Data: <&#192;Q&#253;I]           > C0 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015D49FD62D0, 16 bytes long.
 Data: < Q&#253;I]           > 98 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015D49FD60A0, 16 bytes long.
 Data: <pQ&#253;I]           > 70 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015D49FD67D0, 16 bytes long.
 Data: <HQ&#253;I]           > 48 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015D49FD63C0, 16 bytes long.
 Data: < Q&#253;I]           > 20 51 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015D49FD69B0, 16 bytes long.
 Data: <&#248;P&#253;I]           > F8 50 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015D49FD17D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000015D49FD6AA0, 16 bytes long.
 Data: <&#208;P&#253;I]           > D0 50 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015D49FD50D0, 320 bytes long.
 Data: <&#160;j&#253;I]   &#208; &#253;I]   > A0 6A FD 49 5D 01 00 00 D0 17 FD 49 5D 01 00 00 
{269} normal block at 0x0000015D49FD66E0, 16 bytes long.
 Data: <&#240;o&#253;I]           > F0 6F FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015D49FD5F10, 16 bytes long.
 Data: <&#200;o&#253;I]           > C8 6F FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015D49FD10B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000015D49FD5D30, 16 bytes long.
 Data: <&#160;o&#253;I]           > A0 6F FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015D49FD1350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000015D49FD6190, 16 bytes long.
 Data: <&#232;n&#253;I]           > E8 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015D49FD6690, 16 bytes long.
 Data: <&#192;n&#253;I]           > C0 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015D49FD6000, 16 bytes long.
 Data: < n&#253;I]           > 98 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015D49FD5FB0, 16 bytes long.
 Data: <pn&#253;I]           > 70 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015D49FD5F60, 16 bytes long.
 Data: <Hn&#253;I]           > 48 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015D49FD5EC0, 16 bytes long.
 Data: < n&#253;I]           > 20 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015D49FD6640, 16 bytes long.
 Data: <&#192;S&#253;I]           > C0 53 FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015D49FD53C0, 40 bytes long.
 Data: <@f&#253;I]    &#185;&#211;K]   > 40 66 FD 49 5D 01 00 00 00 B9 D3 4B 5D 01 00 00 
{255} normal block at 0x0000015D49FD6370, 16 bytes long.
 Data: < n&#253;I]           > 00 6E FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015D49FD5E20, 16 bytes long.
 Data: <&#216;m&#253;I]           > D8 6D FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015D49FD1950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000015D49FD5CE0, 16 bytes long.
 Data: <&#176;m&#253;I]           > B0 6D FD 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000015D49FD6DB0, 992 bytes long.
 Data: <&#224;\&#253;I]   P &#253;I]   > E0 5C FD 49 5D 01 00 00 50 19 FD 49 5D 01 00 00 
{87} normal block at 0x0000015D49FD1470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000015D49FCE100, 16 bytes long.
 Data: <&#208;&#191;&#251;I]           > D0 BF FB 49 5D 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000015D49FBBFD0, 40 bytes long.
 Data: < &#225;&#252;I]   p &#253;I]   > 00 E1 FC 49 5D 01 00 00 70 14 FD 49 5D 01 00 00 
{64} normal block at 0x0000015D49FCE240, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015D49FCD890, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015D49FCDC50, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015D49FCDA20, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015D49FCE290, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015D49FCE1A0, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015D49FCD750, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015D49FCDDE0, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015D49FCE330, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015D49FCD700, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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