Task 38601535

Name PTP1B_A17_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND1139_1
Workunit 31556068
Created 9 Apr 2026, 14:39:38 UTC
Sent 9 Apr 2026, 14:39:47 UTC
Report deadline 14 Apr 2026, 14:39:47 UTC
Received 9 Apr 2026, 17:25:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 45 min 49 sec
CPU time 2 hours 47 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.90 MB
Peak swap size 12.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:40:26 (20912): wrapper (7.9.26016): starting
16:40:26 (20912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A03_0.pdb
QB_A17_A03_0.xml
QB_A17_A03.inpcrd
QB_A17_A03_input.yaml
QB_A17_A03.pdb
QB_A17_A03.prmtop
QB_A17_A03_sys.xml
run.bat
run.sh
16:40:27 (20912): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:40:27 (20912): 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
19:25:21 (20912): C:/Windows/system32/cmd.exe exited; CPU time 10076.531250
19:25:21 (20912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 147536281 bytes.
Dumping objects ->
{3835236} normal block at 0x000001E516FCD290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001E516FCD680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001E516FCDE60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001E5152E4FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001E5152E4DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001E5170165B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x000001E5152DD5F0, 8 bytes long.
 Data: <  &#146; &#229;   > 00 00 92 15 E5 01 00 00 
{3833961} normal block at 0x000001E5152DD910, 8 bytes long.
 Data: <&#240;P  &#229;   > F0 50 07 17 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E5152D11F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5152D21C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E5152E5D70, 16 bytes long.
 Data: < l. &#229;           > 98 6C 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5152E64F0, 16 bytes long.
 Data: <pl. &#229;           > 70 6C 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5152DFD40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E5152E62C0, 16 bytes long.
 Data: <Hl. &#229;           > 48 6C 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5152E6270, 16 bytes long.
 Data: < l. &#229;           > 20 6C 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5152E6220, 16 bytes long.
 Data: <&#248;k. &#229;           > F8 6B 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5152E5BE0, 16 bytes long.
 Data: <&#208;k. &#229;           > D0 6B 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5152E5040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E5152E5CD0, 16 bytes long.
 Data: <8 - &#229;           > 38 0E 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5152DFAA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E5152E5B90, 16 bytes long.
 Data: <  - &#229;           > 10 0E 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5152E61D0, 16 bytes long.
 Data: <&#232; - &#229;           > E8 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5152E5DC0, 16 bytes long.
 Data: <&#192; - &#229;           > C0 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5152E63B0, 16 bytes long.
 Data: <  - &#229;           > 98 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5152E6400, 16 bytes long.
 Data: <p - &#229;           > 70 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5152E67C0, 16 bytes long.
 Data: <H - &#229;           > 48 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5152DFC20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E5152E6040, 16 bytes long.
 Data: <  - &#229;           > 20 0D 2D 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5152D0D20, 320 bytes long.
 Data: <@`. &#229;    &#252;- &#229;   > 40 60 2E 15 E5 01 00 00 20 FC 2D 15 E5 01 00 00 
{276} normal block at 0x000001E5152E5F50, 16 bytes long.
 Data: <&#176;k. &#229;           > B0 6B 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5152E65E0, 16 bytes long.
 Data: < k. &#229;           > 88 6B 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5152DF620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E5152E59B0, 16 bytes long.
 Data: <`k. &#229;           > 60 6B 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5152DFCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E5152E5C80, 16 bytes long.
 Data: <&#168;j. &#229;           > A8 6A 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5152E6450, 16 bytes long.
 Data: < j. &#229;           > 80 6A 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5152E6090, 16 bytes long.
 Data: <Xj. &#229;           > 58 6A 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5152E60E0, 16 bytes long.
 Data: <0j. &#229;           > 30 6A 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5152E5FF0, 16 bytes long.
 Data: < j. &#229;           > 08 6A 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5152E6130, 16 bytes long.
 Data: <&#224;i. &#229;           > E0 69 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5152E5FA0, 16 bytes long.
 Data: < N. &#229;           > 80 4E 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5152E4E80, 40 bytes long.
 Data: <&#160;_. &#229;   &#176;e  &#229;   > A0 5F 2E 15 E5 01 00 00 B0 65 01 17 E5 01 00 00 
{262} normal block at 0x000001E5152E5F00, 16 bytes long.
 Data: <&#192;i. &#229;           > C0 69 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5152E5B40, 16 bytes long.
 Data: < i. &#229;           > 98 69 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5152DF740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E5152E6180, 16 bytes long.
 Data: <pi. &#229;           > 70 69 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5152E6970, 992 bytes long.
 Data: < a. &#229;   @&#247;- &#229;   > 80 61 2E 15 E5 01 00 00 40 F7 2D 15 E5 01 00 00 
{94} normal block at 0x000001E5152DF5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E5152DDEB0, 16 bytes long.
 Data: < Q. &#229;           > 20 51 2E 15 E5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E5152E5120, 40 bytes long.
 Data: <&#176;&#222;- &#229;   &#192;&#245;- &#229;   > B0 DE 2D 15 E5 01 00 00 C0 F5 2D 15 E5 01 00 00 
{71} normal block at 0x000001E5152DDC80, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5152DD4B0, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5152DD8C0, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5152DDF00, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5152DDE60, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5152DDE10, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5152DDB90, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5152DD320, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5152DD1E0, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5152DDDC0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra