Task 38601304

Name BACE_A18_A33_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND6767_1
Workunit 31555891
Created 9 Apr 2026, 12:29:49 UTC
Sent 9 Apr 2026, 12:29:51 UTC
Report deadline 14 Apr 2026, 12:29:51 UTC
Received 9 Apr 2026, 18:04:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596957
Run time 5 hours 34 min 6 sec
CPU time 5 hours 34 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,957.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.88 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
14:33:25 (344): wrapper (7.9.26016): starting
14:33:25 (344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A33_0.pdb
QB_A18_A33_0.xml
QB_A18_A33.inpcrd
QB_A18_A33_input.yaml
QB_A18_A33.pdb
QB_A18_A33.prmtop
QB_A18_A33_sys.xml
run.bat
run.sh
14:33:26 (344): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:33:26 (344): 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 'D:\BOINC\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 'D:\BOINC\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
20:03:20 (344): C:/Windows/system32/cmd.exe exited; CPU time 20046.890625
20:03:20 (344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 257030245 bytes.
Dumping objects ->
{3835330} normal block at 0x0000025739347B90, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835319} normal block at 0x00000257393413A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835308} normal block at 0x0000025739341EE0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835297} normal block at 0x0000025739340FE0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835286} normal block at 0x0000025739341160, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835255} normal block at 0x0000025737755C20, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835244} normal block at 0x000002573774D990, 200 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) : {3835241} normal block at 0x000002573774BAF0, 8 bytes long.
 Data: <  &#202;7W   > 00 00 CA 37 57 02 00 00 
{3834598} normal block at 0x000002573774C780, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000002573774B370, 8 bytes long.
 Data: <&#192;&#216;s7W   > C0 D8 73 37 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000257377420D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025737743050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000025737756C50, 16 bytes long.
 Data: < vu7W           > 98 76 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025737756B10, 16 bytes long.
 Data: <pvu7W           > 70 76 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002573774FF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000025737756BB0, 16 bytes long.
 Data: <Hvu7W           > 48 76 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025737756DE0, 16 bytes long.
 Data: < vu7W           > 20 76 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025737757010, 16 bytes long.
 Data: <&#248;uu7W           > F8 75 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025737756520, 16 bytes long.
 Data: <&#208;uu7W           > D0 75 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025737755D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000025737756390, 16 bytes long.
 Data: < `u7W           > 98 60 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025737750650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000257377567F0, 16 bytes long.
 Data: <p`u7W           > 70 60 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025737756750, 16 bytes long.
 Data: <H`u7W           > 48 60 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025737756660, 16 bytes long.
 Data: < `u7W           > 20 60 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000257377562A0, 16 bytes long.
 Data: <&#248;_u7W           > F8 5F 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025737756930, 16 bytes long.
 Data: <&#208;_u7W           > D0 5F 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025737756F70, 16 bytes long.
 Data: <&#168;_u7W           > A8 5F 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000257377508F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000025737756D90, 16 bytes long.
 Data: < _u7W           > 80 5F 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025737755F80, 320 bytes long.
 Data: < mu7W   &#240; u7W   > 90 6D 75 37 57 02 00 00 F0 08 75 37 57 02 00 00 
{281} normal block at 0x0000025737756E80, 16 bytes long.
 Data: <&#176;uu7W           > B0 75 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000257377564D0, 16 bytes long.
 Data: < uu7W           > 88 75 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025737750E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000025737756200, 16 bytes long.
 Data: <`uu7W           > 60 75 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025737750890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000257377567A0, 16 bytes long.
 Data: <&#168;tu7W           > A8 74 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025737756700, 16 bytes long.
 Data: < tu7W           > 80 74 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025737756A20, 16 bytes long.
 Data: <Xtu7W           > 58 74 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025737756A70, 16 bytes long.
 Data: <0tu7W           > 30 74 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000257377566B0, 16 bytes long.
 Data: < tu7W           > 08 74 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025737756F20, 16 bytes long.
 Data: <&#224;su7W           > E0 73 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000257377569D0, 16 bytes long.
 Data: <&#224;]u7W           > E0 5D 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025737755DE0, 40 bytes long.
 Data: <&#208;iu7W    \u7W   > D0 69 75 37 57 02 00 00 20 5C 75 37 57 02 00 00 
{267} normal block at 0x00000257377565C0, 16 bytes long.
 Data: <&#192;su7W           > C0 73 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025737756430, 16 bytes long.
 Data: < su7W           > 98 73 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002573774FFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000025737756570, 16 bytes long.
 Data: <psu7W           > 70 73 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025737757370, 992 bytes long.
 Data: <peu7W   &#240;&#255;t7W   > 70 65 75 37 57 02 00 00 F0 FF 74 37 57 02 00 00 
{99} normal block at 0x0000025737750410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002573774B640, 16 bytes long.
 Data: < \u7W           > 90 5C 75 37 57 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000025737755C90, 40 bytes long.
 Data: <@&#182;t7W     u7W   > 40 B6 74 37 57 02 00 00 10 04 75 37 57 02 00 00 
{76} normal block at 0x000002573774B8C0, 16 bytes long.
 Data: < &#234;^T&#246;           > 80 EA 5E 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002573774B230, 16 bytes long.
 Data: <@&#233;^T&#246;           > 40 E9 5E 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002573774BA50, 16 bytes long.
 Data: <&#248;W[T&#246;           > F8 57 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002573774B1E0, 16 bytes long.
 Data: <&#216;W[T&#246;           > D8 57 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002573774B4B0, 16 bytes long.
 Data: <P [T&#246;           > 50 04 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002573774BCD0, 16 bytes long.
 Data: <0 [T&#246;           > 30 04 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002573774B9B0, 16 bytes long.
 Data: <&#224; [T&#246;           > E0 02 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002573774B280, 16 bytes long.
 Data: <  [T&#246;           > 10 04 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002573774B320, 16 bytes long.
 Data: <p [T&#246;           > 70 04 5B 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002573774B870, 16 bytes long.
 Data: < &#192;YT&#246;           > 18 C0 59 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra