Task 38602610

Name PTP1B_A08_A06_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND3436_0
Workunit 31556992
Created 10 Apr 2026, 4:33:32 UTC
Sent 10 Apr 2026, 4:33:35 UTC
Report deadline 15 Apr 2026, 4:33:35 UTC
Received 10 Apr 2026, 18:07:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 12 min 27 sec
CPU time 5 hours 31 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 574.52 MB
Peak swap size 12.75 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:42:20 (5144): wrapper (7.9.26016): starting
06:42:20 (5144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
06:42:21 (5144): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:42:21 (5144): 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
12:54:05 (5144): C:/Windows/system32/cmd.exe exited; CPU time 19904.484375
12:54:05 (5144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 264675137 bytes.
Dumping objects ->
{3835568} normal block at 0x000001DB6BBA2F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001DB6BBA3140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001DB6BBA2DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001DB6BBA2D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001DB6BBA2FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001DB6D8A70A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001DB6BB8D5C0, 235 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) : {3835479} normal block at 0x000001DB6BB9D0B0, 8 bytes long.
 Data: <  &#182;k&#219;   > 00 00 B6 6B DB 01 00 00 
{3834703} normal block at 0x000001DB6BB8D6F0, 235 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 0x000001DB6BB9D380, 8 bytes long.
 Data: <&#192;3&#186;k&#219;   > C0 33 BA 6B DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DB6BB912F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB6BB917A0, 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 0x000001DB6BBA3D10, 16 bytes long.
 Data: <&#232;O&#186;k&#219;           > E8 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB6BBA4210, 16 bytes long.
 Data: <&#192;O&#186;k&#219;           > C0 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB6BBA0AB0, 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 0x000001DB6BBA3F40, 16 bytes long.
 Data: < O&#186;k&#219;           > 98 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB6BBA3CC0, 16 bytes long.
 Data: <pO&#186;k&#219;           > 70 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB6BBA3E50, 16 bytes long.
 Data: <HO&#186;k&#219;           > 48 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB6BBA4350, 16 bytes long.
 Data: < O&#186;k&#219;           > 20 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB6BB8C470, 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 0x000001DB6BBA3E00, 16 bytes long.
 Data: <X&#240;&#184;k&#219;           > 58 F0 B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB6BBA03F0, 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 0x000001DB6BBA4080, 16 bytes long.
 Data: <0&#240;&#184;k&#219;           > 30 F0 B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB6BBA4530, 16 bytes long.
 Data: < &#240;&#184;k&#219;           > 08 F0 B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB6BBA4710, 16 bytes long.
 Data: <&#224;&#239;&#184;k&#219;           > E0 EF B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB6BBA39A0, 16 bytes long.
 Data: <&#184;&#239;&#184;k&#219;           > B8 EF B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB6BBA4800, 16 bytes long.
 Data: < &#239;&#184;k&#219;           > 90 EF B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB6BBA4120, 16 bytes long.
 Data: <h&#239;&#184;k&#219;           > 68 EF B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB6BBA0810, 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 0x000001DB6BBA3B80, 16 bytes long.
 Data: <@&#239;&#184;k&#219;           > 40 EF B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB6BB8EF40, 320 bytes long.
 Data: < ;&#186;k&#219;     &#186;k&#219;   > 80 3B BA 6B DB 01 00 00 10 08 BA 6B DB 01 00 00 
{273} normal block at 0x000001DB6BBA4490, 16 bytes long.
 Data: < O&#186;k&#219;           > 00 4F BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB6BBA4030, 16 bytes long.
 Data: <&#216;N&#186;k&#219;           > D8 4E BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB6BBA0CF0, 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 0x000001DB6BBA4760, 16 bytes long.
 Data: <&#176;N&#186;k&#219;           > B0 4E BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB6BBA0E70, 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 0x000001DB6BBA41C0, 16 bytes long.
 Data: <&#248;M&#186;k&#219;           > F8 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB6BBA3B30, 16 bytes long.
 Data: <&#208;M&#186;k&#219;           > D0 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB6BBA3BD0, 16 bytes long.
 Data: <&#168;M&#186;k&#219;           > A8 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB6BBA47B0, 16 bytes long.
 Data: < M&#186;k&#219;           > 80 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB6BBA4620, 16 bytes long.
 Data: <XM&#186;k&#219;           > 58 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB6BBA3950, 16 bytes long.
 Data: <0M&#186;k&#219;           > 30 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB6BBA3AE0, 16 bytes long.
 Data: < &#225;&#184;k&#219;           > 20 E1 B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB6BB8E120, 40 bytes long.
 Data: <&#224;:&#186;k&#219;   &#160;p&#138;m&#219;   > E0 3A BA 6B DB 01 00 00 A0 70 8A 6D DB 01 00 00 
{259} normal block at 0x000001DB6BBA4580, 16 bytes long.
 Data: < M&#186;k&#219;           > 10 4D BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB6BBA3C70, 16 bytes long.
 Data: <&#232;L&#186;k&#219;           > E8 4C BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB6BBA05D0, 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 0x000001DB6BBA3A40, 16 bytes long.
 Data: <&#192;L&#186;k&#219;           > C0 4C BA 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DB6BBA4CC0, 992 bytes long.
 Data: <@:&#186;k&#219;   &#208; &#186;k&#219;   > 40 3A BA 6B DB 01 00 00 D0 05 BA 6B DB 01 00 00 
{91} normal block at 0x000001DB6BBA0630, 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 0x000001DB6BB9D8D0, 16 bytes long.
 Data: < &#174;&#184;k&#219;           > 80 AE B8 6B DB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DB6BB8AE80, 40 bytes long.
 Data: <&#208;&#216;&#185;k&#219;   0 &#186;k&#219;   > D0 D8 B9 6B DB 01 00 00 30 06 BA 6B DB 01 00 00 
{68} normal block at 0x000001DB6BB9D740, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB6BB9D510, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB6BB9D790, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB6BB9D470, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB6BB9D420, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB6BB9D830, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB6BB9D6A0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB6BB9DAB0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB6BB9D3D0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB6BB9D1A0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra