Task 38619327

Name BACE_A32_A11_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND5427_0
Workunit 31570702
Created 18 Apr 2026, 20:58:43 UTC
Sent 18 Apr 2026, 20:58:55 UTC
Report deadline 23 Apr 2026, 20:58:55 UTC
Received 18 Apr 2026, 23:43:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643529
Run time 2 hours 43 min 50 sec
CPU time 2 hours 32 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,980.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.41 MB
Peak swap size 3.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:00:58 (24752): wrapper (7.9.26016): starting
23:00:58 (24752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
23:00:59 (24752): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:00:59 (24752): 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 'E:\BoincDir\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 'E:\BoincDir\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
01:43:37 (24752): C:/Windows/system32/cmd.exe exited; CPU time 9138.375000
01:43:37 (24752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 185899537 bytes.
Dumping objects ->
{3835525} normal block at 0x00000165FDF64D30, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835514} normal block at 0x00000165FDF26C70, 32 bytes long.
 Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835503} normal block at 0x00000165FDF27C30, 32 bytes long.
 Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C 
{3835492} normal block at 0x00000165FDF279F0, 32 bytes long.
 Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835481} normal block at 0x00000165FDF273F0, 32 bytes long.
 Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44 
{3835450} normal block at 0x00000165FC356970, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
..\api\boinc_api.cpp(309) : {3835437} normal block at 0x00000165FC34F930, 8 bytes long.
 Data: <  &#132;&#252;e   > 00 00 84 FC 65 01 00 00 
{3833959} normal block at 0x00000165FC34F480, 8 bytes long.
 Data: <&#208;&#208;7&#252;e   > D0 D0 37 FC 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000165FC343010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000165FC343B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000165FC357A80, 16 bytes long.
 Data: <&#184;~5&#252;e           > B8 7E 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000165FC357A30, 16 bytes long.
 Data: < ~5&#252;e           > 90 7E 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000165FC352780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000165FC3577B0, 16 bytes long.
 Data: <h~5&#252;e           > 68 7E 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000165FC357B20, 16 bytes long.
 Data: <@~5&#252;e           > 40 7E 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000165FC356C20, 16 bytes long.
 Data: < ~5&#252;e           > 18 7E 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165FC357760, 16 bytes long.
 Data: <&#240;}5&#252;e           > F0 7D 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000165FC3569E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000165FC3578F0, 16 bytes long.
 Data: <X"4&#252;e           > 58 22 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000165FC352DE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000165FC3579E0, 16 bytes long.
 Data: <0"4&#252;e           > 30 22 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000165FC357120, 16 bytes long.
 Data: < "4&#252;e           > 08 22 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000165FC356C70, 16 bytes long.
 Data: <&#224;!4&#252;e           > E0 21 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165FC357710, 16 bytes long.
 Data: <&#184;!4&#252;e           > B8 21 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000165FC356D10, 16 bytes long.
 Data: < !4&#252;e           > 90 21 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165FC3576C0, 16 bytes long.
 Data: <h!4&#252;e           > 68 21 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000165FC3523C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000165FC356DB0, 16 bytes long.
 Data: <@!4&#252;e           > 40 21 34 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000165FC342140, 320 bytes long.
 Data: <&#176;m5&#252;e   &#192;#5&#252;e   > B0 6D 35 FC 65 01 00 00 C0 23 35 FC 65 01 00 00 
{275} normal block at 0x00000165FC357620, 16 bytes long.
 Data: <&#208;}5&#252;e           > D0 7D 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000165FC3570D0, 16 bytes long.
 Data: <&#168;}5&#252;e           > A8 7D 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000165FC352A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000165FC356E00, 16 bytes long.
 Data: < }5&#252;e           > 80 7D 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000165FC353020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000165FC356E50, 16 bytes long.
 Data: <&#200;|5&#252;e           > C8 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000165FC357080, 16 bytes long.
 Data: <&#160;|5&#252;e           > A0 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165FC357210, 16 bytes long.
 Data: <x|5&#252;e           > 78 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165FC3573A0, 16 bytes long.
 Data: <P|5&#252;e           > 50 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000165FC357030, 16 bytes long.
 Data: <(|5&#252;e           > 28 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000165FC3571C0, 16 bytes long.
 Data: < |5&#252;e           > 00 7C 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000165FC357940, 16 bytes long.
 Data: <@g5&#252;e           > 40 67 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000165FC356740, 40 bytes long.
 Data: <@y5&#252;e   pi5&#252;e   > 40 79 35 FC 65 01 00 00 70 69 35 FC 65 01 00 00 
{261} normal block at 0x00000165FC357990, 16 bytes long.
 Data: <&#224;{5&#252;e           > E0 7B 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000165FC357300, 16 bytes long.
 Data: <&#184;{5&#252;e           > B8 7B 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000165FC352F60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000165FC357AD0, 16 bytes long.
 Data: < {5&#252;e           > 90 7B 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000165FC357B90, 992 bytes long.
 Data: <&#208;z5&#252;e   `/5&#252;e   > D0 7A 35 FC 65 01 00 00 60 2F 35 FC 65 01 00 00 
{93} normal block at 0x00000165FC352BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000165FC34ED00, 16 bytes long.
 Data: < e5&#252;e           > 10 65 35 FC 65 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000165FC356510, 40 bytes long.
 Data: < &#237;4&#252;e   &#160;+5&#252;e   > 00 ED 34 FC 65 01 00 00 A0 2B 35 FC 65 01 00 00 
{70} normal block at 0x00000165FC34F7F0, 16 bytes long.
 Data: < &#234; &#140;&#246;           > 80 EA 1B 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000165FC34EC60, 16 bytes long.
 Data: <@&#233; &#140;&#246;           > 40 E9 1B 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000165FC34F2F0, 16 bytes long.
 Data: <&#248;W &#140;&#246;           > F8 57 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000165FC34ED50, 16 bytes long.
 Data: <&#216;W &#140;&#246;           > D8 57 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000165FC34F3E0, 16 bytes long.
 Data: <P  &#140;&#246;           > 50 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000165FC34F250, 16 bytes long.
 Data: <0  &#140;&#246;           > 30 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000165FC34F840, 16 bytes long.
 Data: <&#224;  &#140;&#246;           > E0 02 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000165FC34F0C0, 16 bytes long.
 Data: <   &#140;&#246;           > 10 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000165FC34EF30, 16 bytes long.
 Data: <p  &#140;&#246;           > 70 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000165FC34EA30, 16 bytes long.
 Data: < &#192; &#140;&#246;           > 18 C0 16 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra