Task 38601214

Name BACE_A06_A13_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND5715_1
Workunit 31555817
Created 9 Apr 2026, 11:34:26 UTC
Sent 9 Apr 2026, 11:34:30 UTC
Report deadline 14 Apr 2026, 11:34:30 UTC
Received 10 Apr 2026, 0:54:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 43 min 7 sec
CPU time 6 hours 37 min 48 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 633.39 MB
Peak swap size 12.86 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:10:32 (788): wrapper (7.9.26016): starting
13:10:32 (788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A13_0.pdb
QB_A06_A13_0.xml
QB_A06_A13.inpcrd
QB_A06_A13_input.yaml
QB_A06_A13.pdb
QB_A06_A13.prmtop
QB_A06_A13_sys.xml
run.bat
run.sh
13:10:33 (788): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:10:33 (788): 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
19:53:00 (788): C:/Windows/system32/cmd.exe exited; CPU time 23868.437500
19:53:00 (788): 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: 289032713 bytes.
Dumping objects ->
{3835568} normal block at 0x000001EED00B4C90, 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 0x000001EED00B4BB0, 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 0x000001EED00B4C20, 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 0x000001EED00B4FA0, 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 0x000001EED00B4B40, 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 0x000001EED1F17B30, 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 0x000001EED00A0EF0, 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 0x000001EED00AD400, 8 bytes long.
 Data: <   &#208;&#238;   > 00 00 08 D0 EE 01 00 00 
{3834703} normal block at 0x000001EED018ED60, 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 0x000001EED00ACB40, 8 bytes long.
 Data: < &#213;	&#208;&#238;   > 00 D5 09 D0 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EED00A14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EED009E740, 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 0x000001EED00B3C00, 16 bytes long.
 Data: <hT &#208;&#238;           > 68 54 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EED00B37A0, 16 bytes long.
 Data: <@T &#208;&#238;           > 40 54 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EED00B0BA0, 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 0x000001EED00B4420, 16 bytes long.
 Data: < T &#208;&#238;           > 18 54 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EED00B4150, 16 bytes long.
 Data: <&#240;S &#208;&#238;           > F0 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EED00B3CF0, 16 bytes long.
 Data: <&#200;S &#208;&#238;           > C8 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EED00B3DE0, 16 bytes long.
 Data: <&#160;S &#208;&#238;           > A0 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EED00B4D70, 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 0x000001EED00B3610, 16 bytes long.
 Data: <x  &#208;&#238;           > 78 12 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EED00B0B40, 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 0x000001EED00B4380, 16 bytes long.
 Data: <P  &#208;&#238;           > 50 12 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EED00B3BB0, 16 bytes long.
 Data: <(  &#208;&#238;           > 28 12 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EED00B36B0, 16 bytes long.
 Data: <   &#208;&#238;           > 00 12 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EED00B4290, 16 bytes long.
 Data: <&#216;  &#208;&#238;           > D8 11 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EED00B3ED0, 16 bytes long.
 Data: <&#176;  &#208;&#238;           > B0 11 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EED00B3980, 16 bytes long.
 Data: <   &#208;&#238;           > 88 11 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EED00B0AE0, 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 0x000001EED00B3B60, 16 bytes long.
 Data: <`  &#208;&#238;           > 60 11 0A D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EED00A1160, 320 bytes long.
 Data: <`; &#208;&#238;   &#224;  &#208;&#238;   > 60 3B 0B D0 EE 01 00 00 E0 0A 0B D0 EE 01 00 00 
{273} normal block at 0x000001EED00B4100, 16 bytes long.
 Data: < S &#208;&#238;           > 80 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EED00B3FC0, 16 bytes long.
 Data: <XS &#208;&#238;           > 58 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EED00B0360, 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 0x000001EED00B40B0, 16 bytes long.
 Data: <0S &#208;&#238;           > 30 53 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EED00B0180, 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 0x000001EED00B4240, 16 bytes long.
 Data: <xR &#208;&#238;           > 78 52 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EED00B41A0, 16 bytes long.
 Data: <PR &#208;&#238;           > 50 52 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EED00B4060, 16 bytes long.
 Data: <(R &#208;&#238;           > 28 52 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EED00B3E80, 16 bytes long.
 Data: < R &#208;&#238;           > 00 52 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EED00B42E0, 16 bytes long.
 Data: <&#216;Q &#208;&#238;           > D8 51 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EED00B3B10, 16 bytes long.
 Data: <&#176;Q &#208;&#238;           > B0 51 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EED00B3D90, 16 bytes long.
 Data: < I &#208;&#238;           > 80 49 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EED00B4980, 40 bytes long.
 Data: < = &#208;&#238;   0{&#241;&#209;&#238;   > 90 3D 0B D0 EE 01 00 00 30 7B F1 D1 EE 01 00 00 
{259} normal block at 0x000001EED00B4330, 16 bytes long.
 Data: < Q &#208;&#238;           > 90 51 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EED00B3750, 16 bytes long.
 Data: <hQ &#208;&#238;           > 68 51 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EED00B0CC0, 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 0x000001EED00B3F20, 16 bytes long.
 Data: <@Q &#208;&#238;           > 40 51 0B D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EED00B5140, 992 bytes long.
 Data: < ? &#208;&#238;   &#192;  &#208;&#238;   > 20 3F 0B D0 EE 01 00 00 C0 0C 0B D0 EE 01 00 00 
{91} normal block at 0x000001EED00B0A80, 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 0x000001EED00AD860, 16 bytes long.
 Data: <P&#186;	&#208;&#238;           > 50 BA 09 D0 EE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EED009BA50, 40 bytes long.
 Data: <`&#216; &#208;&#238;      &#208;&#238;   > 60 D8 0A D0 EE 01 00 00 80 0A 0B D0 EE 01 00 00 
{68} normal block at 0x000001EED00AD810, 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 0x000001EED00AD5E0, 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 0x000001EED00ACFA0, 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 0x000001EED00AD630, 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 0x000001EED00AD220, 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 0x000001EED00ACBE0, 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 0x000001EED00ACF00, 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 0x000001EED00ACE10, 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 0x000001EED00AD6D0, 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 0x000001EED00AD950, 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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