Task 38604981

Name BACE_A30_A20_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND0516_3
Workunit 31552850
Created 13 Apr 2026, 9:12:24 UTC
Sent 13 Apr 2026, 9:12:25 UTC
Report deadline 18 Apr 2026, 9:12:25 UTC
Received 14 Apr 2026, 12:46:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 6 hours 48 min 30 sec
CPU time 5 hours 49 min 14 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 660.57 MB
Peak swap size 11.37 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:03:47 (25960): wrapper (7.9.26016): starting
07:03:47 (25960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
07:03:54 (25960): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:03:54 (25960): 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
14:45:19 (25960): C:/Windows/system32/cmd.exe exited; CPU time 20954.328125
14:45:19 (25960): 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: 674339761 bytes.
Dumping objects ->
{3835218} normal block at 0x0000021E39430920, 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 0x0000021E39574350, 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 0x0000021E39574EF0, 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 0x0000021E39574830, 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 0x0000021E395744D0, 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 0x0000021E39431250, 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 0x0000021E3957B620, 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 0x0000021E37916DC0, 8 bytes long.
 Data: <  &#140;7    > 00 00 8C 37 1E 02 00 00 
{3834530} normal block at 0x0000021E3957AD30, 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 0x0000021E37916D70, 8 bytes long.
 Data: <pjW9    > 70 6A 57 39 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021E37921120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021E3791C520, 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 0x0000021E37922E80, 16 bytes long.
 Data: < 8&#146;7            > 98 38 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021E37922890, 16 bytes long.
 Data: <p8&#146;7            > 70 38 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E3791D450, 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 0x0000021E37923100, 16 bytes long.
 Data: <H8&#146;7            > 48 38 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021E37922D90, 16 bytes long.
 Data: < 8&#146;7            > 20 38 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021E37922520, 16 bytes long.
 Data: <&#248;7&#146;7            > F8 37 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021E37922340, 16 bytes long.
 Data: <&#208;7&#146;7            > D0 37 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E3791B740, 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 0x0000021E37922CF0, 16 bytes long.
 Data: <x&#180; 7            > 78 B4 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E3791D390, 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 0x0000021E379224D0, 16 bytes long.
 Data: <P&#180; 7            > 50 B4 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021E37922E30, 16 bytes long.
 Data: <(&#180; 7            > 28 B4 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021E37922B10, 16 bytes long.
 Data: < &#180; 7            > 00 B4 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E37922CA0, 16 bytes long.
 Data: <&#216;&#179; 7            > D8 B3 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E37922A70, 16 bytes long.
 Data: <&#176;&#179; 7            > B0 B3 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E37923060, 16 bytes long.
 Data: < &#179; 7            > 88 B3 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E3791D7B0, 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 0x0000021E37922610, 16 bytes long.
 Data: <`&#179; 7            > 60 B3 90 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E3790B360, 320 bytes long.
 Data: < &&#146;7    &#176;&#215;&#145;7    > 10 26 92 37 1E 02 00 00 B0 D7 91 37 1E 02 00 00 
{270} normal block at 0x0000021E37922C50, 16 bytes long.
 Data: <&#176;7&#146;7            > B0 37 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021E37922660, 16 bytes long.
 Data: < 7&#146;7            > 88 37 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E3791D750, 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 0x0000021E37922FC0, 16 bytes long.
 Data: <`7&#146;7            > 60 37 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E3791D210, 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 0x0000021E37922D40, 16 bytes long.
 Data: <&#168;6&#146;7            > A8 36 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E37922F20, 16 bytes long.
 Data: < 6&#146;7            > 80 36 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021E379229D0, 16 bytes long.
 Data: <X6&#146;7            > 58 36 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E379221B0, 16 bytes long.
 Data: <06&#146;7            > 30 36 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021E37922ED0, 16 bytes long.
 Data: < 6&#146;7            > 08 36 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021E379223E0, 16 bytes long.
 Data: <&#224;5&#146;7            > E0 35 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021E37922DE0, 16 bytes long.
 Data: < &#185;&#145;7            > 00 B9 91 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021E3791B900, 40 bytes long.
 Data: <&#224;-&#146;7    P C9    > E0 2D 92 37 1E 02 00 00 50 12 43 39 1E 02 00 00 
{256} normal block at 0x0000021E379225C0, 16 bytes long.
 Data: <&#192;5&#146;7            > C0 35 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021E379227A0, 16 bytes long.
 Data: < 5&#146;7            > 98 35 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021E3791CC10, 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 0x0000021E37922390, 16 bytes long.
 Data: <p5&#146;7            > 70 35 92 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021E37923570, 992 bytes long.
 Data: < #&#146;7     &#204;&#145;7    > 90 23 92 37 1E 02 00 00 10 CC 91 37 1E 02 00 00 
{88} normal block at 0x0000021E3791CAF0, 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 0x0000021E37917090, 16 bytes long.
 Data: < &#184;&#145;7            > 20 B8 91 37 1E 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021E3791B820, 40 bytes long.
 Data: < p&#145;7    &#240;&#202;&#145;7    > 90 70 91 37 1E 02 00 00 F0 CA 91 37 1E 02 00 00 
{65} normal block at 0x0000021E37916AF0, 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 0x0000021E37916C30, 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 0x0000021E37916910, 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 0x0000021E37917220, 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 0x0000021E37916A50, 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 0x0000021E379166E0, 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 0x0000021E379173B0, 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 0x0000021E37916550, 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 0x0000021E37916820, 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 0x0000021E379174A0, 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>
]]>


©2026 Universitat Pompeu Fabra