Task 38600374

Name PTP1B_A09_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND8156_0
Workunit 31555113
Created 9 Apr 2026, 3:05:23 UTC
Sent 9 Apr 2026, 3:05:46 UTC
Report deadline 14 Apr 2026, 3:05:46 UTC
Received 9 Apr 2026, 6:10:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 3 hours 4 min 36 sec
CPU time 3 hours 25 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.07 MB
Peak swap size 18.43 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:14:44 (23920): wrapper (7.9.26016): starting
10:14:44 (23920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A07_0.pdb
QB_A09_A07_0.xml
QB_A09_A07.inpcrd
QB_A09_A07_input.yaml
QB_A09_A07.pdb
QB_A09_A07.prmtop
QB_A09_A07_sys.xml
run.bat
run.sh
10:14:45 (23920): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:14:45 (23920): 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\2\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\2\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
13:10:06 (23920): C:/Windows/system32/cmd.exe exited; CPU time 12301.468750
13:10:06 (23920): 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: 127101693 bytes.
Dumping objects ->
{3835337} normal block at 0x0000017848696B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000017848696570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000017848697290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x0000017848696AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000017848696730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001784A463C00, 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) : {3835249} normal block at 0x0000017848672A40, 8 bytes long.
 Data: <  WHx   > 00 00 57 48 78 01 00 00 
{3833957} normal block at 0x0000017848672DB0, 8 bytes long.
 Data: <&#176; iHx   > B0 8D 69 48 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017848672FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001784865C0D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000017848667EB0, 16 bytes long.
 Data: <8CgHx           > 38 43 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017848667D70, 16 bytes long.
 Data: < CgHx           > 10 43 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001784866C840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000017848667640, 16 bytes long.
 Data: <&#232;BgHx           > E8 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017848667D20, 16 bytes long.
 Data: <&#192;BgHx           > C0 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017848667CD0, 16 bytes long.
 Data: < BgHx           > 98 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017848667C30, 16 bytes long.
 Data: <pBgHx           > 70 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001784866DD30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000017848667AF0, 16 bytes long.
 Data: <&#200;&#206;eHx           > C8 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001784866C8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000178486673C0, 16 bytes long.
 Data: <&#160;&#206;eHx           > A0 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000178486675A0, 16 bytes long.
 Data: <x&#206;eHx           > 78 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017848667A50, 16 bytes long.
 Data: <P&#206;eHx           > 50 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017848667AA0, 16 bytes long.
 Data: <(&#206;eHx           > 28 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017848672900, 16 bytes long.
 Data: < &#206;eHx           > 00 CE 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017848672860, 16 bytes long.
 Data: <&#216;&#205;eHx           > D8 CD 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001784866BE20, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000017848672810, 16 bytes long.
 Data: <&#176;&#205;eHx           > B0 CD 65 48 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001784865CDB0, 320 bytes long.
 Data: < (gHx    &#190;fHx   > 10 28 67 48 78 01 00 00 20 BE 66 48 78 01 00 00 
{274} normal block at 0x0000017848672EF0, 16 bytes long.
 Data: <PBgHx           > 50 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017848672E50, 16 bytes long.
 Data: <(BgHx           > 28 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001784866C600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000017848672E00, 16 bytes long.
 Data: < BgHx           > 00 42 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001784866C780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000017848672EA0, 16 bytes long.
 Data: <HAgHx           > 48 41 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017848672F40, 16 bytes long.
 Data: < AgHx           > 20 41 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000178486729A0, 16 bytes long.
 Data: <&#248;@gHx           > F8 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017848672D60, 16 bytes long.
 Data: <&#208;@gHx           > D0 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017848672D10, 16 bytes long.
 Data: <&#168;@gHx           > A8 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017848672CC0, 16 bytes long.
 Data: < @gHx           > 80 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017848672950, 16 bytes long.
 Data: <p&#219;fHx           > 70 DB 66 48 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001784866DB70, 40 bytes long.
 Data: <P)gHx    <FJx   > 50 29 67 48 78 01 00 00 00 3C 46 4A 78 01 00 00 
{260} normal block at 0x0000017848672AE0, 16 bytes long.
 Data: <`@gHx           > 60 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017848672B30, 16 bytes long.
 Data: <8@gHx           > 38 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001784866C120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000017848672C70, 16 bytes long.
 Data: < @gHx           > 10 40 67 48 78 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017848674010, 992 bytes long.
 Data: <p,gHx    &#193;fHx   > 70 2C 67 48 78 01 00 00 20 C1 66 48 78 01 00 00 
{92} normal block at 0x000001784866C0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000017848667A00, 16 bytes long.
 Data: <P&#220;fHx           > 50 DC 66 48 78 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001784866DC50, 40 bytes long.
 Data: < zfHx   &#192;&#192;fHx   > 00 7A 66 48 78 01 00 00 C0 C0 66 48 78 01 00 00 
{69} normal block at 0x0000017848667820, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000178486671E0, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017848667B90, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000178486679B0, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000178486670F0, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017848667E60, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017848667910, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000178486677D0, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017848667780, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017848667690, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra