Task 38599974

Name BACE_A07_A26_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND9168_1
Workunit 31554764
Created 8 Apr 2026, 22:51:02 UTC
Sent 8 Apr 2026, 22:51:16 UTC
Report deadline 13 Apr 2026, 22:51:16 UTC
Received 9 Apr 2026, 10:25:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 2 min 56 sec
CPU time 7 hours 2 min 56 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 685.93 MB
Peak swap size 25.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:40:31 (8404): wrapper (7.9.26016): starting
05:40:31 (8404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A26_0.pdb
QB_A07_A26_0.xml
QB_A07_A26.inpcrd
QB_A07_A26_input.yaml
QB_A07_A26.pdb
QB_A07_A26.prmtop
QB_A07_A26_sys.xml
run.bat
run.sh
05:40:32 (8404): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:40:32 (8404): 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\6\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\6\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
12:25:06 (8404): C:/Windows/system32/cmd.exe exited; CPU time 25376.437500
12:25:06 (8404): 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: 382503625 bytes.
Dumping objects ->
{3835225} normal block at 0x000001504149D8F0, 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 0x000001504149DF80, 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 0x000001504149D500, 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 0x000001504149D650, 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 0x000001503F6BE5A0, 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 0x00000150413F79A0, 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 0x000001503F709D10, 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 0x000001503F6B6DB0, 8 bytes long.
 Data: <  a?P   > 00 00 61 3F 50 01 00 00 
{3834534} normal block at 0x000001503F70AFC0, 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 0x000001503F6B72B0, 8 bytes long.
 Data: <&#192;&#233;IAP   > C0 E9 49 41 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001503F6BEBA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001503F6A8D10, 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 0x000001503F6BFF50, 16 bytes long.
 Data: <&#184; l?P           > B8 11 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001503F6BFEB0, 16 bytes long.
 Data: <  l?P           > 90 11 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001503F6BA520, 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 0x000001503F6BFFA0, 16 bytes long.
 Data: <h l?P           > 68 11 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001503F6BFE10, 16 bytes long.
 Data: <@ l?P           > 40 11 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001503F6BFD70, 16 bytes long.
 Data: <  l?P           > 18 11 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001503F6C04A0, 16 bytes long.
 Data: <&#240; l?P           > F0 10 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001503F6BE1B0, 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 0x000001503F6C06D0, 16 bytes long.
 Data: <&#184;&#251;k?P           > B8 FB 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001503F6BA340, 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 0x000001503F6C04F0, 16 bytes long.
 Data: < &#251;k?P           > 90 FB 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001503F6C08B0, 16 bytes long.
 Data: <h&#251;k?P           > 68 FB 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001503F6C0450, 16 bytes long.
 Data: <@&#251;k?P           > 40 FB 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001503F6C09A0, 16 bytes long.
 Data: < &#251;k?P           > 18 FB 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001503F6C0A90, 16 bytes long.
 Data: <&#240;&#250;k?P           > F0 FA 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001503F6C0360, 16 bytes long.
 Data: <&#200;&#250;k?P           > C8 FA 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001503F6BA1C0, 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 0x000001503F6C0770, 16 bytes long.
 Data: <&#160;&#250;k?P           > A0 FA 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001503F6BFAA0, 320 bytes long.
 Data: <p l?P   &#192;&#161;k?P   > 70 07 6C 3F 50 01 00 00 C0 A1 6B 3F 50 01 00 00 
{270} normal block at 0x000001503F6C02C0, 16 bytes long.
 Data: <&#208; l?P           > D0 10 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001503F6BFE60, 16 bytes long.
 Data: <&#168; l?P           > A8 10 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001503F6BA160, 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 0x000001503F6BFD20, 16 bytes long.
 Data: <  l?P           > 80 10 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001503F6BA0A0, 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 0x000001503F6C0C70, 16 bytes long.
 Data: <&#200; l?P           > C8 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001503F6C0AE0, 16 bytes long.
 Data: <&#160; l?P           > A0 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001503F6C0810, 16 bytes long.
 Data: <x l?P           > 78 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001503F6C0400, 16 bytes long.
 Data: <P l?P           > 50 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001503F6C0B80, 16 bytes long.
 Data: <( l?P           > 28 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001503F6C0BD0, 16 bytes long.
 Data: <  l?P           > 00 0F 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001503F6C0860, 16 bytes long.
 Data: <`&#224;k?P           > 60 E0 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001503F6BE060, 40 bytes long.
 Data: <` l?P   &#160;y?AP   > 60 08 6C 3F 50 01 00 00 A0 79 3F 41 50 01 00 00 
{256} normal block at 0x000001503F6C0B30, 16 bytes long.
 Data: <&#224; l?P           > E0 0E 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001503F6BFDC0, 16 bytes long.
 Data: <&#184; l?P           > B8 0E 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001503F6BAAC0, 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 0x000001503F6C0720, 16 bytes long.
 Data: <  l?P           > 90 0E 6C 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001503F6C0E90, 992 bytes long.
 Data: <  l?P   &#192;&#170;k?P   > 20 07 6C 3F 50 01 00 00 C0 AA 6B 3F 50 01 00 00 
{88} normal block at 0x000001503F6B9FE0, 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 0x000001503F6B6900, 16 bytes long.
 Data: <P&#228;k?P           > 50 E4 6B 3F 50 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001503F6BE450, 40 bytes long.
 Data: < ik?P   &#224;&#159;k?P   > 00 69 6B 3F 50 01 00 00 E0 9F 6B 3F 50 01 00 00 
{65} normal block at 0x000001503F6B6D10, 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 0x000001503F6B7530, 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 0x000001503F6B70D0, 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 0x000001503F6B7080, 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 0x000001503F6B73A0, 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 0x000001503F6B7170, 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 0x000001503F6B6EF0, 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 0x000001503F6B6810, 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 0x000001503F6B73F0, 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 0x000001503F6B6C70, 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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