Task 38604674

Name BACE_A24_A25_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND2734_0
Workunit 31558765
Created 12 Apr 2026, 15:33:33 UTC
Sent 12 Apr 2026, 15:33:37 UTC
Report deadline 17 Apr 2026, 15:33:37 UTC
Received 13 Apr 2026, 20:37:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 50 min 17 sec
CPU time 6 hours 40 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.44 MB
Peak swap size 11.39 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:05:55 (23792): wrapper (7.9.26016): starting
14:06:00 (23792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
14:06:12 (23792): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:06:12 (23792): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
22:36:22 (23792): C:/Windows/system32/cmd.exe exited; CPU time 24001.781250
22:36:22 (23792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 754175835 bytes.
Dumping objects ->
{3835218} normal block at 0x00000186193A1100, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x00000186194E30A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x00000186194E3E20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x00000186194E35E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x00000186194E3CA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x00000186193A1020, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x0000018619423250, 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) : {3835128} normal block at 0x0000018617757200, 8 bytes long.
 Data: <  q &#134;   > 00 00 71 17 86 01 00 00 
{3834530} normal block at 0x0000018619423660, 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 0x00000186177567B0, 8 bytes long.
 Data: <@_N &#134;   > 40 5F 4E 19 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018617761150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001861775C550, 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 0x0000018617762500, 16 bytes long.
 Data: <&#200;8v &#134;           > C8 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018617762370, 16 bytes long.
 Data: <&#160;8v &#134;           > A0 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001861775CEE0, 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 0x0000018617762B40, 16 bytes long.
 Data: <x8v &#134;           > 78 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018617762A50, 16 bytes long.
 Data: <P8v &#134;           > 50 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018617762320, 16 bytes long.
 Data: <(8v &#134;           > 28 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000186177622D0, 16 bytes long.
 Data: < 8v &#134;           > 00 38 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001861775B930, 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 0x0000018617762230, 16 bytes long.
 Data: < &#188;t &#134;           > 18 BC 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001861775D660, 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 0x00000186177629B0, 16 bytes long.
 Data: <&#240;&#187;t &#134;           > F0 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018617762280, 16 bytes long.
 Data: <&#200;&#187;t &#134;           > C8 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018617762960, 16 bytes long.
 Data: <&#160;&#187;t &#134;           > A0 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000186177624B0, 16 bytes long.
 Data: <x&#187;t &#134;           > 78 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000186177621E0, 16 bytes long.
 Data: <P&#187;t &#134;           > 50 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000186177628C0, 16 bytes long.
 Data: <(&#187;t &#134;           > 28 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001861775CA60, 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 0x0000018617762780, 16 bytes long.
 Data: < &#187;t &#134;           > 00 BB 74 17 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001861774BB00, 320 bytes long.
 Data: < 'v &#134;   `&#202;u &#134;   > 80 27 76 17 86 01 00 00 60 CA 75 17 86 01 00 00 
{270} normal block at 0x00000186177630E0, 16 bytes long.
 Data: <&#224;7v &#134;           > E0 37 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000186177623C0, 16 bytes long.
 Data: <&#184;7v &#134;           > B8 37 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001861775D240, 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 0x00000186177625A0, 16 bytes long.
 Data: < 7v &#134;           > 90 37 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001861775D3C0, 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 0x0000018617762C80, 16 bytes long.
 Data: <&#216;6v &#134;           > D8 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018617762870, 16 bytes long.
 Data: <&#176;6v &#134;           > B0 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018617763090, 16 bytes long.
 Data: < 6v &#134;           > 88 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018617762730, 16 bytes long.
 Data: <`6v &#134;           > 60 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018617762AF0, 16 bytes long.
 Data: <86v &#134;           > 38 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018617762A00, 16 bytes long.
 Data: < 6v &#134;           > 10 36 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018617762AA0, 16 bytes long.
 Data: < &#183;u &#134;           > 00 B7 75 17 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001861775B700, 40 bytes long.
 Data: <&#160;*v &#134;     : &#134;   > A0 2A 76 17 86 01 00 00 20 10 3A 19 86 01 00 00 
{256} normal block at 0x0000018617762E60, 16 bytes long.
 Data: <&#240;5v &#134;           > F0 35 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018617762820, 16 bytes long.
 Data: <&#200;5v &#134;           > C8 35 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001861775D6C0, 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 0x0000018617762550, 16 bytes long.
 Data: <&#160;5v &#134;           > A0 35 76 17 86 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000186177635A0, 992 bytes long.
 Data: <P%v &#134;   &#192;&#214;u &#134;   > 50 25 76 17 86 01 00 00 C0 D6 75 17 86 01 00 00 
{88} normal block at 0x000001861775D600, 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 0x00000186177565D0, 16 bytes long.
 Data: <`&#180;u &#134;           > 60 B4 75 17 86 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001861775B460, 40 bytes long.
 Data: <&#208;eu &#134;    &#214;u &#134;   > D0 65 75 17 86 01 00 00 00 D6 75 17 86 01 00 00 
{65} normal block at 0x0000018617756E40, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018617756760, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018617756580, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000186177573E0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018617756990, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018617756940, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018617756A80, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018617757020, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018617757480, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018617757390, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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