Task 38602330

Name BACE_A04_A25_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND9071_1
Workunit 31556755
Created 10 Apr 2026, 0:18:37 UTC
Sent 10 Apr 2026, 0:18:41 UTC
Report deadline 15 Apr 2026, 0:18:41 UTC
Received 10 Apr 2026, 5:07:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629941
Run time 4 hours 48 min 31 sec
CPU time 4 hours 16 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,401.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.75 MB
Peak swap size 8.31 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:19:32 (32928): wrapper (7.9.26016): starting
02:19:32 (32928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A25_0.pdb
QB_A04_A25_0.xml
QB_A04_A25.inpcrd
QB_A04_A25_input.yaml
QB_A04_A25.pdb
QB_A04_A25.prmtop
QB_A04_A25_sys.xml
run.bat
run.sh
02:19:33 (32928): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:19:33 (32928): 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\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 'C:\ProgramData\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
07:07:25 (32928): C:/Windows/system32/cmd.exe exited; CPU time 15406.109375
07:07:25 (32928): 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: 225051337 bytes.
Dumping objects ->
{3835461} normal block at 0x000001E76C79A3C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000001E76C79AAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000001E76C79A350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835428} normal block at 0x000001E76C79AB30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001E76C79A820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835386} normal block at 0x000001E76E50A720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001E76C7CE700, 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) : {3835372} normal block at 0x000001E76C76F130, 8 bytes long.
 Data: <  &#209;l&#231;   > 00 00 D1 6C E7 01 00 00 
{3834655} normal block at 0x000001E76C7CE3C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E76C76E690, 8 bytes long.
 Data: <&#176;ZYn&#231;   > B0 5A 59 6E E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E76C763150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E76C760510, 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 0x000001E76C777660, 16 bytes long.
 Data: <&#168; wl&#231;           > A8 1B 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E76C7773E0, 16 bytes long.
 Data: <  wl&#231;           > 80 1B 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E76C772A10, 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 0x000001E76C776E90, 16 bytes long.
 Data: <X wl&#231;           > 58 1B 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E76C777160, 16 bytes long.
 Data: <0 wl&#231;           > 30 1B 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E76C777340, 16 bytes long.
 Data: <  wl&#231;           > 08 1B 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E76C7779D0, 16 bytes long.
 Data: <&#224; wl&#231;           > E0 1A 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E76C770FC0, 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 0x000001E76C777610, 16 bytes long.
 Data: <( vl&#231;           > 28 19 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E76C772DD0, 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 0x000001E76C776C10, 16 bytes long.
 Data: <  vl&#231;           > 00 19 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E76C776DA0, 16 bytes long.
 Data: <&#216; vl&#231;           > D8 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E76C7777A0, 16 bytes long.
 Data: <&#176; vl&#231;           > B0 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E76C776DF0, 16 bytes long.
 Data: <  vl&#231;           > 88 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E76C7774D0, 16 bytes long.
 Data: <` vl&#231;           > 60 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E76C7770C0, 16 bytes long.
 Data: <8 vl&#231;           > 38 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E76C772B90, 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 0x000001E76C7777F0, 16 bytes long.
 Data: <  vl&#231;           > 10 18 76 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E76C761810, 320 bytes long.
 Data: <&#240;wwl&#231;    +wl&#231;   > F0 77 77 6C E7 01 00 00 90 2B 77 6C E7 01 00 00 
{275} normal block at 0x000001E76C777390, 16 bytes long.
 Data: <&#192; wl&#231;           > C0 1A 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E76C776F30, 16 bytes long.
 Data: <  wl&#231;           > 98 1A 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E76C7728F0, 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 0x000001E76C777890, 16 bytes long.
 Data: <p wl&#231;           > 70 1A 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E76C7726B0, 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 0x000001E76C777B10, 16 bytes long.
 Data: <&#184; wl&#231;           > B8 19 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E76C777AC0, 16 bytes long.
 Data: <  wl&#231;           > 90 19 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E76C7772A0, 16 bytes long.
 Data: <h wl&#231;           > 68 19 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E76C776BC0, 16 bytes long.
 Data: <@ wl&#231;           > 40 19 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E76C777930, 16 bytes long.
 Data: <  wl&#231;           > 18 19 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E76C776E40, 16 bytes long.
 Data: <&#240; wl&#231;           > F0 18 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E76C776D50, 16 bytes long.
 Data: <&#240; wl&#231;           > F0 11 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E76C7711F0, 40 bytes long.
 Data: <Pmwl&#231;    &#167;Pn&#231;   > 50 6D 77 6C E7 01 00 00 20 A7 50 6E E7 01 00 00 
{261} normal block at 0x000001E76C777520, 16 bytes long.
 Data: <&#208; wl&#231;           > D0 18 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E76C777750, 16 bytes long.
 Data: <&#168; wl&#231;           > A8 18 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E76C772890, 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 0x000001E76C7775C0, 16 bytes long.
 Data: <  wl&#231;           > 80 18 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E76C771880, 992 bytes long.
 Data: <&#192;uwl&#231;    (wl&#231;   > C0 75 77 6C E7 01 00 00 90 28 77 6C E7 01 00 00 
{93} normal block at 0x000001E76C772AD0, 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 0x000001E76C76EFF0, 16 bytes long.
 Data: <  wl&#231;           > 20 0D 77 6C E7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E76C770D20, 40 bytes long.
 Data: <&#240;&#239;vl&#231;   &#208;*wl&#231;   > F0 EF 76 6C E7 01 00 00 D0 2A 77 6C E7 01 00 00 
{70} normal block at 0x000001E76C76EF00, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E76C76ED20, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E76C76E960, 16 bytes long.
 Data: <&#248;W~ &#246;           > F8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E76C76E640, 16 bytes long.
 Data: <&#216;W~ &#246;           > D8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E76C76E7D0, 16 bytes long.
 Data: <P ~ &#246;           > 50 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E76C76E9B0, 16 bytes long.
 Data: <0 ~ &#246;           > 30 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E76C76EB90, 16 bytes long.
 Data: <&#224; ~ &#246;           > E0 02 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E76C76E730, 16 bytes long.
 Data: <  ~ &#246;           > 10 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E76C76E780, 16 bytes long.
 Data: <p ~ &#246;           > 70 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E76C76E5F0, 16 bytes long.
 Data: < &#192;| &#246;           > 18 C0 7C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra