Task 38598334

Name BACE_A33_A30_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND6544_3
Workunit 31552946
Created 8 Apr 2026, 9:28:09 UTC
Sent 8 Apr 2026, 9:29:19 UTC
Report deadline 13 Apr 2026, 9:29:19 UTC
Received 8 Apr 2026, 22:50:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 27 min 8 sec
CPU time 7 hours 27 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.82 MB
Peak swap size 25.00 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:48:30 (1304): wrapper (7.9.26016): starting
17:48:30 (1304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A30_0.pdb
QB_A33_A30_0.xml
QB_A33_A30.inpcrd
QB_A33_A30_input.yaml
QB_A33_A30.pdb
QB_A33_A30.prmtop
QB_A33_A30_sys.xml
run.bat
run.sh
17:48:31 (1304): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:48:31 (1304): 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\3\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\3\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
00:50:19 (1304): C:/Windows/system32/cmd.exe exited; CPU time 26828.671875
00:50:19 (1304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 384490413 bytes.
Dumping objects ->
{3835225} normal block at 0x000001EAD3345E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001EAD3346340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001EAD3346110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001EAD3346420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001EAD14CDED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001EAD32A8C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001EAD1519E70, 140 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) : {3835136} normal block at 0x000001EAD14C7F90, 8 bytes long.
 Data: <  &#240;&#210;&#234;   > 00 00 F0 D2 EA 01 00 00 
{3834534} normal block at 0x000001EAD15198C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001EAD14C8030, 8 bytes long.
 Data: <&#160;&#247;4&#211;&#234;   > A0 F7 34 D3 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EAD14CFB70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EAD14BCA40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EAD14D1970, 16 bytes long.
 Data: < !M&#209;&#234;           > 88 21 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAD14D1290, 16 bytes long.
 Data: <`!M&#209;&#234;           > 60 21 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAD14CB790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EAD14D1240, 16 bytes long.
 Data: <8!M&#209;&#234;           > 38 21 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EAD14D0E30, 16 bytes long.
 Data: < !M&#209;&#234;           > 10 21 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAD14D1880, 16 bytes long.
 Data: <&#232; M&#209;&#234;           > E8 20 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EAD14D1420, 16 bytes long.
 Data: <&#192; M&#209;&#234;           > C0 20 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EAD14CE090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EAD14D1060, 16 bytes long.
 Data: <  M&#209;&#234;           > 88 0B 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAD14CB910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EAD14D11F0, 16 bytes long.
 Data: <` M&#209;&#234;           > 60 0B 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAD14D1560, 16 bytes long.
 Data: <8 M&#209;&#234;           > 38 0B 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAD14D0D90, 16 bytes long.
 Data: <  M&#209;&#234;           > 10 0B 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EAD14D1830, 16 bytes long.
 Data: <&#232; M&#209;&#234;           > E8 0A 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAD14D0CF0, 16 bytes long.
 Data: <&#192; M&#209;&#234;           > C0 0A 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EAD14D11A0, 16 bytes long.
 Data: <  M&#209;&#234;           > 98 0A 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAD14CB1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EAD14D16F0, 16 bytes long.
 Data: <p M&#209;&#234;           > 70 0A 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EAD14D0A70, 320 bytes long.
 Data: <&#240; M&#209;&#234;   &#240;&#177;L&#209;&#234;   > F0 16 4D D1 EA 01 00 00 F0 B1 4C D1 EA 01 00 00 
{270} normal block at 0x000001EAD14D1790, 16 bytes long.
 Data: <&#160; M&#209;&#234;           > A0 20 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EAD14D0F20, 16 bytes long.
 Data: <x M&#209;&#234;           > 78 20 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAD14CBAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EAD14D13D0, 16 bytes long.
 Data: <P M&#209;&#234;           > 50 20 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAD14CBCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EAD14D14C0, 16 bytes long.
 Data: <  M&#209;&#234;           > 98 1F 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAD14D1C40, 16 bytes long.
 Data: <p M&#209;&#234;           > 70 1F 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EAD14D1920, 16 bytes long.
 Data: <H M&#209;&#234;           > 48 1F 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EAD14D1AB0, 16 bytes long.
 Data: <  M&#209;&#234;           > 20 1F 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAD14D0DE0, 16 bytes long.
 Data: <&#248; M&#209;&#234;           > F8 1E 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EAD14D1100, 16 bytes long.
 Data: <&#208; M&#209;&#234;           > D0 1E 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAD14D15B0, 16 bytes long.
 Data: <&#176;&#223;L&#209;&#234;           > B0 DF 4C D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EAD14CDFB0, 40 bytes long.
 Data: <&#176; M&#209;&#234;   P&#140;*&#211;&#234;   > B0 15 4D D1 EA 01 00 00 50 8C 2A D3 EA 01 00 00 
{256} normal block at 0x000001EAD14D12E0, 16 bytes long.
 Data: <&#176; M&#209;&#234;           > B0 1E 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EAD14D1740, 16 bytes long.
 Data: <  M&#209;&#234;           > 88 1E 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EAD14CBC70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EAD14D0D40, 16 bytes long.
 Data: <` M&#209;&#234;           > 60 1E 4D D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EAD14D1E60, 992 bytes long.
 Data: <@ M&#209;&#234;   p&#188;L&#209;&#234;   > 40 0D 4D D1 EA 01 00 00 70 BC 4C D1 EA 01 00 00 
{88} normal block at 0x000001EAD14CB4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EAD14C7D10, 16 bytes long.
 Data: <P&#226;L&#209;&#234;           > 50 E2 4C D1 EA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EAD14CE250, 40 bytes long.
 Data: < }L&#209;&#234;   &#240;&#180;L&#209;&#234;   > 10 7D 4C D1 EA 01 00 00 F0 B4 4C D1 EA 01 00 00 
{65} normal block at 0x000001EAD14C8300, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAD14C8350, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAD14C8080, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAD14C79F0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EAD14C82B0, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EAD14C79A0, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EAD14C7F40, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EAD14C7BD0, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EAD14C7900, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EAD14C8530, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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