Task 38601833

Name BACE_A26_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND7969_0
Workunit 31556336
Created 9 Apr 2026, 18:13:26 UTC
Sent 9 Apr 2026, 18:13:33 UTC
Report deadline 14 Apr 2026, 18:13:33 UTC
Received 10 Apr 2026, 8:45:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 7 hours 32 min 15 sec
CPU time 6 hours 46 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.45 MB
Peak swap size 12.87 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:53:51 (15836): wrapper (7.9.26016): starting
19:53:51 (15836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
run.bat
run.sh
19:53:52 (15836): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:53:52 (15836): 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
03:25:20 (15836): C:/Windows/system32/cmd.exe exited; CPU time 24417.093750
03:25:20 (15836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 321718265 bytes.
Dumping objects ->
{3835568} normal block at 0x0000023BF3E04EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000023BF3E049F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000023BF3E04D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000023BF3E04F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000023BF3E04C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000023BF5AF7430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000023BF3DF0EF0, 235 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) : {3835479} normal block at 0x0000023BF3DFD450, 8 bytes long.
 Data: <  &#216;&#243;;   > 00 00 D8 F3 3B 02 00 00 
{3834703} normal block at 0x0000023BF3DEBE60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023BF3DFD680, 8 bytes long.
 Data: <&#208;&#223;&#160;&#245;;   > D0 DF A0 F5 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023BF3DF19F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023BF3DEEC50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023BF3E040B0, 16 bytes long.
 Data: <hT&#224;&#243;;           > 68 54 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BF3E03C50, 16 bytes long.
 Data: <@T&#224;&#243;;           > 40 54 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BF3E00B40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023BF3E03C00, 16 bytes long.
 Data: < T&#224;&#243;;           > 18 54 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BF3E04290, 16 bytes long.
 Data: <&#240;S&#224;&#243;;           > F0 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BF3E03BB0, 16 bytes long.
 Data: <&#200;S&#224;&#243;;           > C8 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BF3E04240, 16 bytes long.
 Data: <&#160;S&#224;&#243;;           > A0 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023BF3E04D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023BF3E03A70, 16 bytes long.
 Data: <x &#223;&#243;;           > 78 12 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BF3E00AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023BF3E03A20, 16 bytes long.
 Data: <P &#223;&#243;;           > 50 12 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BF3E03F70, 16 bytes long.
 Data: <( &#223;&#243;;           > 28 12 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BF3E03930, 16 bytes long.
 Data: <  &#223;&#243;;           > 00 12 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023BF3E038E0, 16 bytes long.
 Data: <&#216; &#223;&#243;;           > D8 11 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BF3E039D0, 16 bytes long.
 Data: <&#176; &#223;&#243;;           > B0 11 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BF3E03F20, 16 bytes long.
 Data: <  &#223;&#243;;           > 88 11 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023BF3E00A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023BF3E035C0, 16 bytes long.
 Data: <` &#223;&#243;;           > 60 11 DF F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023BF3DF1160, 320 bytes long.
 Data: <&#192;5&#224;&#243;;     &#224;&#243;;   > C0 35 E0 F3 3B 02 00 00 80 0A E0 F3 3B 02 00 00 
{273} normal block at 0x0000023BF3E04060, 16 bytes long.
 Data: < S&#224;&#243;;           > 80 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BF3E03B60, 16 bytes long.
 Data: <XS&#224;&#243;;           > 58 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BF3E00600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023BF3E03FC0, 16 bytes long.
 Data: <0S&#224;&#243;;           > 30 53 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BF3E00360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023BF3E037A0, 16 bytes long.
 Data: <xR&#224;&#243;;           > 78 52 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BF3E041A0, 16 bytes long.
 Data: <PR&#224;&#243;;           > 50 52 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BF3E03890, 16 bytes long.
 Data: <(R&#224;&#243;;           > 28 52 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BF3E041F0, 16 bytes long.
 Data: < R&#224;&#243;;           > 00 52 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BF3E03E80, 16 bytes long.
 Data: <&#216;Q&#224;&#243;;           > D8 51 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023BF3E03B10, 16 bytes long.
 Data: <&#176;Q&#224;&#243;;           > B0 51 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BF3E03AC0, 16 bytes long.
 Data: <&#208;J&#224;&#243;;           > D0 4A E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023BF3E04AD0, 40 bytes long.
 Data: <&#192;:&#224;&#243;;   0t&#175;&#245;;   > C0 3A E0 F3 3B 02 00 00 30 74 AF F5 3B 02 00 00 
{259} normal block at 0x0000023BF3E03980, 16 bytes long.
 Data: < Q&#224;&#243;;           > 90 51 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BF3E04420, 16 bytes long.
 Data: <hQ&#224;&#243;;           > 68 51 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023BF3E00D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023BF3E03CA0, 16 bytes long.
 Data: <@Q&#224;&#243;;           > 40 51 E0 F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023BF3E05140, 992 bytes long.
 Data: <&#160;<&#224;&#243;;     &#224;&#243;;   > A0 3C E0 F3 3B 02 00 00 80 0D E0 F3 3B 02 00 00 
{91} normal block at 0x0000023BF3E00F60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023BF3DFCF50, 16 bytes long.
 Data: < &#182;&#222;&#243;;           > 20 B6 DE F3 3B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023BF3DEB620, 40 bytes long.
 Data: <P&#207;&#223;&#243;;   ` &#224;&#243;;   > 50 CF DF F3 3B 02 00 00 60 0F E0 F3 3B 02 00 00 
{68} normal block at 0x0000023BF3DFCB40, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BF3DFD0E0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BF3DFD540, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BF3DFCB90, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BF3DFCAF0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BF3DFCAA0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BF3DFD7C0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023BF3DFD9F0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023BF3DFD9A0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023BF3DFCD70, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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