Task 38610017

Name p38_A05_A13_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND1799_1
Workunit 31561366
Created 15 Apr 2026, 5:29:07 UTC
Sent 15 Apr 2026, 5:29:34 UTC
Report deadline 20 Apr 2026, 5:29:34 UTC
Received 15 Apr 2026, 10:26:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580951
Run time 4 hours 53 min 59 sec
CPU time 4 hours 53 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,926.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.67 MB
Peak swap size 3.90 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
07:31:54 (33248): wrapper (7.9.26016): starting
07:31:54 (33248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
07:31:56 (33248): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:31:56 (33248): 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\1\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\1\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
12:24:56 (33248): C:/Windows/system32/cmd.exe exited; CPU time 17639.812500
12:24:56 (33248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 269198193 bytes.
Dumping objects ->
{3835287} normal block at 0x0000020038C50CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000020038C51410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000020038C50BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x0000020038C50AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000020038C50A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x0000020038C91780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000020038C910D0, 145 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) : {3835198} normal block at 0x00000200372068B0, 8 bytes long.
 Data: <   7    > 00 00 1D 37 00 02 00 00 
{3834558} normal block at 0x0000020038C90E60, 145 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 0x0000020037206BD0, 8 bytes long.
 Data: <pY&#226;8    > 70 59 E2 38 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020037211100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200371FAF80, 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 0x0000020037212D20, 16 bytes long.
 Data: <(4!7            > 28 34 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020037212AF0, 16 bytes long.
 Data: < 4!7            > 00 34 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002003720D1C0, 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 0x00000200372123C0, 16 bytes long.
 Data: <&#216;3!7            > D8 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020037212A50, 16 bytes long.
 Data: <&#176;3!7            > B0 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020037212A00, 16 bytes long.
 Data: < 3!7            > 88 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200372124B0, 16 bytes long.
 Data: <`3!7            > 60 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002003720B610, 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 0x00000200372127D0, 16 bytes long.
 Data: <8&#199; 7            > 38 C7 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002003720CE00, 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 0x00000200372122D0, 16 bytes long.
 Data: < &#199; 7            > 10 C7 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200372129B0, 16 bytes long.
 Data: <&#232;&#198; 7            > E8 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020037212960, 16 bytes long.
 Data: <&#192;&#198; 7            > C0 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020037212B90, 16 bytes long.
 Data: < &#198; 7            > 98 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020037212EB0, 16 bytes long.
 Data: <p&#198; 7            > 70 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200372125A0, 16 bytes long.
 Data: <H&#198; 7            > 48 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002003720D6A0, 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 0x0000020037212690, 16 bytes long.
 Data: < &#198; 7            > 20 C6 1F 37 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200371FC620, 320 bytes long.
 Data: < &!7    &#160;&#214; 7    > 90 26 21 37 00 02 00 00 A0 D6 20 37 00 02 00 00 
{270} normal block at 0x0000020037212D70, 16 bytes long.
 Data: <@3!7            > 40 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020037212780, 16 bytes long.
 Data: < 3!7            > 18 33 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002003720D8E0, 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 0x0000020037212F00, 16 bytes long.
 Data: <&#240;2!7            > F0 32 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002003720D760, 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 0x0000020037212820, 16 bytes long.
 Data: <82!7            > 38 32 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020037212910, 16 bytes long.
 Data: < 2!7            > 10 32 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020037212AA0, 16 bytes long.
 Data: <&#232;1!7            > E8 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020037212280, 16 bytes long.
 Data: <&#192;1!7            > C0 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020037212E10, 16 bytes long.
 Data: < 1!7            > 98 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020037212370, 16 bytes long.
 Data: <p1!7            > 70 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000200372125F0, 16 bytes long.
 Data: < &#189; 7            > 10 BD 20 37 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002003720BD10, 40 bytes long.
 Data: <&#240;%!7      &#201;8    > F0 25 21 37 00 02 00 00 80 17 C9 38 00 02 00 00 
{256} normal block at 0x0000020037212320, 16 bytes long.
 Data: <P1!7            > 50 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020037212870, 16 bytes long.
 Data: <(1!7            > 28 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002003720CDA0, 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 0x0000020037212410, 16 bytes long.
 Data: < 1!7            > 00 31 21 37 00 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020037213100, 992 bytes long.
 Data: < $!7    &#160;&#205; 7    > 10 24 21 37 00 02 00 00 A0 CD 20 37 00 02 00 00 
{88} normal block at 0x000002003720D040, 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 0x0000020037206D10, 16 bytes long.
 Data: <`&#183; 7            > 60 B7 20 37 00 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002003720B760, 40 bytes long.
 Data: < m 7    @&#208; 7    > 10 6D 20 37 00 02 00 00 40 D0 20 37 00 02 00 00 
{65} normal block at 0x0000020037206F40, 16 bytes long.
 Data: < &#234;&#209;`&#247;           > 80 EA D1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020037206D60, 16 bytes long.
 Data: <@&#233;&#209;`&#247;           > 40 E9 D1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200372073F0, 16 bytes long.
 Data: <&#248;W&#206;`&#247;           > F8 57 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020037207670, 16 bytes long.
 Data: <&#216;W&#206;`&#247;           > D8 57 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020037206B30, 16 bytes long.
 Data: <P &#206;`&#247;           > 50 04 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020037207530, 16 bytes long.
 Data: <0 &#206;`&#247;           > 30 04 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020037206C70, 16 bytes long.
 Data: <&#224; &#206;`&#247;           > E0 02 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000200372069F0, 16 bytes long.
 Data: <  &#206;`&#247;           > 10 04 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020037207620, 16 bytes long.
 Data: <p &#206;`&#247;           > 70 04 CE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020037206F90, 16 bytes long.
 Data: < &#192;&#204;`&#247;           > 18 C0 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra