Task 38600091

Name PTP1B_A10_A21_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND0432_1
Workunit 31554876
Created 9 Apr 2026, 0:02:59 UTC
Sent 9 Apr 2026, 0:03:27 UTC
Report deadline 14 Apr 2026, 0:03:27 UTC
Received 9 Apr 2026, 14:16:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 3 hours 24 min 4 sec
CPU time 2 hours 20 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,624.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.08 MB
Peak swap size 12.81 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:52:19 (65596): wrapper (7.9.26016): starting
05:52:19 (65596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
05:52:20 (65596): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:52:20 (65596): 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\7\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\7\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
09:15:38 (65596): C:/Windows/system32/cmd.exe exited; CPU time 8458.906250
09:15:38 (65596): 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: 200842769 bytes.
Dumping objects ->
{3835309} normal block at 0x000002207D89C900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002207D89CC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002207D89CEB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002207BC84A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002207BC85030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002207D8EA1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002207D8FE7A0, 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) : {3835220} normal block at 0x000002207BC7DF90, 8 bytes long.
 Data: <  &#193;{    > 00 00 C1 7B 20 02 00 00 
{3834573} normal block at 0x000002207D8FE430, 102 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 0x000002207BC7DBD0, 8 bytes long.
 Data: < &#235;}}    > 80 EB 7D 7D 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002207BC711F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002207BC727F0, 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 0x000002207BC85590, 16 bytes long.
 Data: <(h&#200;{            > 28 68 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002207BC85BD0, 16 bytes long.
 Data: < h&#200;{            > 00 68 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002207BC810D0, 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 0x000002207BC85E00, 16 bytes long.
 Data: <&#216;g&#200;{            > D8 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002207BC857C0, 16 bytes long.
 Data: <&#176;g&#200;{            > B0 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002207BC859F0, 16 bytes long.
 Data: < g&#200;{            > 88 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002207BC859A0, 16 bytes long.
 Data: <`g&#200;{            > 60 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002207BC84AF0, 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 0x000002207BC86440, 16 bytes long.
 Data: < &#248;&#198;{            > 88 F8 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002207BC80C50, 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 0x000002207BC863F0, 16 bytes long.
 Data: <`&#248;&#198;{            > 60 F8 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002207BC85900, 16 bytes long.
 Data: <8&#248;&#198;{            > 38 F8 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002207BC85720, 16 bytes long.
 Data: < &#248;&#198;{            > 10 F8 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002207BC85DB0, 16 bytes long.
 Data: <&#232;&#247;&#198;{            > E8 F7 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002207BC85950, 16 bytes long.
 Data: <&#192;&#247;&#198;{            > C0 F7 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002207BC85630, 16 bytes long.
 Data: < &#247;&#198;{            > 98 F7 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002207BC80D70, 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 0x000002207BC85810, 16 bytes long.
 Data: <p&#247;&#198;{            > 70 F7 C6 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002207BC6F770, 320 bytes long.
 Data: < X&#200;{    p &#200;{    > 10 58 C8 7B 20 02 00 00 70 0D C8 7B 20 02 00 00 
{275} normal block at 0x000002207BC85C20, 16 bytes long.
 Data: <@g&#200;{            > 40 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002207BC858B0, 16 bytes long.
 Data: < g&#200;{            > 18 67 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002207BC81730, 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 0x000002207BC85B80, 16 bytes long.
 Data: <&#240;f&#200;{            > F0 66 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002207BC813D0, 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 0x000002207BC86080, 16 bytes long.
 Data: <8f&#200;{            > 38 66 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002207BC85FE0, 16 bytes long.
 Data: < f&#200;{            > 10 66 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002207BC85D60, 16 bytes long.
 Data: <&#232;e&#200;{            > E8 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002207BC86030, 16 bytes long.
 Data: <&#192;e&#200;{            > C0 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002207BC856D0, 16 bytes long.
 Data: < e&#200;{            > 98 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002207BC85F90, 16 bytes long.
 Data: <pe&#200;{            > 70 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002207BC85540, 16 bytes long.
 Data: < M&#200;{            > 90 4D C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002207BC84D90, 40 bytes long.
 Data: <@U&#200;{    &#192;&#161;&#142;}    > 40 55 C8 7B 20 02 00 00 C0 A1 8E 7D 20 02 00 00 
{261} normal block at 0x000002207BC86490, 16 bytes long.
 Data: <Pe&#200;{            > 50 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002207BC86170, 16 bytes long.
 Data: <(e&#200;{            > 28 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002207BC816D0, 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 0x000002207BC86300, 16 bytes long.
 Data: < e&#200;{            > 00 65 C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002207BC86500, 992 bytes long.
 Data: < c&#200;{    &#208; &#200;{    > 00 63 C8 7B 20 02 00 00 D0 16 C8 7B 20 02 00 00 
{93} normal block at 0x000002207BC80B90, 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 0x000002207BC7D6D0, 16 bytes long.
 Data: < M&#200;{            > 20 4D C8 7B 20 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002207BC84D20, 40 bytes long.
 Data: <&#208;&#214;&#199;{      &#200;{    > D0 D6 C7 7B 20 02 00 00 90 0B C8 7B 20 02 00 00 
{70} normal block at 0x000002207BC7E030, 16 bytes long.
 Data: < &#234;	r&#246;           > 80 EA 09 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002207BC7DA90, 16 bytes long.
 Data: <@&#233;	r&#246;           > 40 E9 09 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002207BC7D810, 16 bytes long.
 Data: <&#248;W r&#246;           > F8 57 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002207BC7DD60, 16 bytes long.
 Data: <&#216;W r&#246;           > D8 57 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002207BC7D8B0, 16 bytes long.
 Data: <P  r&#246;           > 50 04 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002207BC7D630, 16 bytes long.
 Data: <0  r&#246;           > 30 04 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002207BC7D9A0, 16 bytes long.
 Data: <&#224;  r&#246;           > E0 02 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002207BC7D360, 16 bytes long.
 Data: <   r&#246;           > 10 04 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002207BC7DB80, 16 bytes long.
 Data: <p  r&#246;           > 70 04 06 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002207BC7DD10, 16 bytes long.
 Data: < &#192; r&#246;           > 18 C0 04 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra