Task 38601329

Name PTP1B_A01_A04_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND7252_0
Workunit 31555920
Created 9 Apr 2026, 12:39:37 UTC
Sent 9 Apr 2026, 12:40:03 UTC
Report deadline 14 Apr 2026, 12:40:03 UTC
Received 9 Apr 2026, 14:36:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 55 min 19 sec
CPU time 1 hours 54 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.76 MB
Peak swap size 13.20 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:41:38 (3420): wrapper (7.9.26016): starting
14:41:38 (3420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
run.bat
run.sh
14:41:39 (3420): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:39 (3420): 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\6\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\6\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
16:36:28 (3420): C:/Windows/system32/cmd.exe exited; CPU time 6874.921875
16:36:28 (3420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 104746235 bytes.
Dumping objects ->
{3835629} normal block at 0x000002B415716710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002B415716550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002B4157162B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002B415716470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002B415716400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002B4174A5DF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002B4174BE980, 102 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) : {3835540} normal block at 0x000002B41570D2A0, 8 bytes long.
 Data: <  &#187; &#180;   > 00 00 BB 15 B4 02 00 00 
{3834716} normal block at 0x000002B4174BE140, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002B41570D8E0, 8 bytes long.
 Data: < &#235;~ &#180;   > 10 EB 7E 15 B4 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002B4157009B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B415702730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002B415714930, 16 bytes long.
 Data: < `q &#180;           > 18 60 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B415715880, 16 bytes long.
 Data: <&#240;_q &#180;           > F0 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B415710EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002B415715830, 16 bytes long.
 Data: <&#200;_q &#180;           > C8 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B4157157E0, 16 bytes long.
 Data: <&#160;_q &#180;           > A0 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B415714CA0, 16 bytes long.
 Data: <x_q &#180;           > 78 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B415715380, 16 bytes long.
 Data: <P_q &#180;           > 50 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B4157161D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002B415715290, 16 bytes long.
 Data: <&#184;&#251;o &#180;           > B8 FB 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B415710770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002B415714A70, 16 bytes long.
 Data: < &#251;o &#180;           > 90 FB 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B415714D40, 16 bytes long.
 Data: <h&#251;o &#180;           > 68 FB 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B415715650, 16 bytes long.
 Data: <@&#251;o &#180;           > 40 FB 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B4157151A0, 16 bytes long.
 Data: < &#251;o &#180;           > 18 FB 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B415715790, 16 bytes long.
 Data: <&#240;&#250;o &#180;           > F0 FA 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B415715560, 16 bytes long.
 Data: <&#200;&#250;o &#180;           > C8 FA 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B4157105F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002B415714B10, 16 bytes long.
 Data: <&#160;&#250;o &#180;           > A0 FA 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B4156FFAA0, 320 bytes long.
 Data: < Kq &#180;   &#240; q &#180;   > 10 4B 71 15 B4 02 00 00 F0 05 71 15 B4 02 00 00 
{273} normal block at 0x000002B415715740, 16 bytes long.
 Data: <0_q &#180;           > 30 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B415715510, 16 bytes long.
 Data: < _q &#180;           > 08 5F 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B415710FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002B4157156F0, 16 bytes long.
 Data: <&#224;^q &#180;           > E0 5E 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B4157112B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002B415715470, 16 bytes long.
 Data: <(^q &#180;           > 28 5E 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B415715420, 16 bytes long.
 Data: < ^q &#180;           > 00 5E 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B415714C50, 16 bytes long.
 Data: <&#216;]q &#180;           > D8 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B415714CF0, 16 bytes long.
 Data: <&#176;]q &#180;           > B0 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B415714A20, 16 bytes long.
 Data: < ]q &#180;           > 88 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B4157154C0, 16 bytes long.
 Data: <`]q &#180;           > 60 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B415715330, 16 bytes long.
 Data: < &#200;o &#180;           > 20 C8 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B4156FC820, 40 bytes long.
 Data: <0Sq &#180;   &#240;]J &#180;   > 30 53 71 15 B4 02 00 00 F0 5D 4A 17 B4 02 00 00 
{259} normal block at 0x000002B415715150, 16 bytes long.
 Data: <@]q &#180;           > 40 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B4157155B0, 16 bytes long.
 Data: < ]q &#180;           > 18 5D 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B415710F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002B415715600, 16 bytes long.
 Data: <&#240;\q &#180;           > F0 5C 71 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B415715CF0, 992 bytes long.
 Data: < Vq &#180;   P q &#180;   > 00 56 71 15 B4 02 00 00 50 0F 71 15 B4 02 00 00 
{91} normal block at 0x000002B415710BF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002B41570DC00, 16 bytes long.
 Data: <p&#221;o &#180;           > 70 DD 6F 15 B4 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002B4156FDD70, 40 bytes long.
 Data: < &#220;p &#180;   &#240; q &#180;   > 00 DC 70 15 B4 02 00 00 F0 0B 71 15 B4 02 00 00 
{68} normal block at 0x000002B41570D7F0, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B41570DDE0, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B41570D2F0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B41570D3E0, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B41570DA20, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B41570D160, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B41570D110, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B41570D660, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B41570D6B0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B41570DC50, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra