Task 38673228

Name test_250-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND9091_0
Workunit 31615322
Created 26 Oct 2026, 1:54:12 UTC
Sent 26 Oct 2026, 1:54:30 UTC
Report deadline 31 Oct 2026, 1:54:30 UTC
Received 26 Oct 2026, 3:48:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 48 sec
CPU time 39 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.84 MB
Peak swap size 11.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:05:51 (10844): wrapper (7.9.26016): starting
05:05:51 (10844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
05:05:53 (10844): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:05:53 (10844): 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 'E:\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 'E:\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:45:57 (10844): C:/Windows/system32/cmd.exe exited; CPU time 2374.640625
05:45:57 (10844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 35882823 bytes.
Dumping objects ->
{3835234} normal block at 0x0000013EF7837B50, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000013EF7837BC0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000013EF7838020, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000013EF7838790, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000013EF78383A0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000013EF953AF40, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000013EF94A0560, 160 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) : {3835145} normal block at 0x0000013EF78074D0, 8 bytes long.
 Data: <  #&#249;>   > 00 00 23 F9 3E 01 00 00 
{3834544} normal block at 0x0000013EF94A01E0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000013EF7808150, 8 bytes long.
 Data: < &#163; &#247;>   > 20 A3 7F F7 3E 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000013EF7811040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013EF77FBB40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000013EF7812B20, 16 bytes long.
 Data: <&#200;G &#247;>           > C8 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013EF7812CB0, 16 bytes long.
 Data: <&#160;G &#247;>           > A0 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013EF780E150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000013EF7812300, 16 bytes long.
 Data: <xG &#247;>           > 78 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013EF7812A30, 16 bytes long.
 Data: <PG &#247;>           > 50 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013EF7812E90, 16 bytes long.
 Data: <(G &#247;>           > 28 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013EF7812DF0, 16 bytes long.
 Data: < G &#247;>           > 00 47 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013EF780C2E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000013EF78129E0, 16 bytes long.
 Data: <X&#210; &#247;>           > 58 D2 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013EF780DFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000013EF7812260, 16 bytes long.
 Data: <0&#210; &#247;>           > 30 D2 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013EF7812490, 16 bytes long.
 Data: < &#210; &#247;>           > 08 D2 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013EF7812C10, 16 bytes long.
 Data: <&#224;&#209; &#247;>           > E0 D1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013EF7812210, 16 bytes long.
 Data: <&#184;&#209; &#247;>           > B8 D1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013EF7812990, 16 bytes long.
 Data: < &#209; &#247;>           > 90 D1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013EF7812620, 16 bytes long.
 Data: <h&#209; &#247;>           > 68 D1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013EF780DCD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000013EF78124E0, 16 bytes long.
 Data: <@&#209; &#247;>           > 40 D1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013EF780D140, 320 bytes long.
 Data: <&#224;$ &#247;>   &#208;&#220; &#247;>   > E0 24 81 F7 3E 01 00 00 D0 DC 80 F7 3E 01 00 00 
{269} normal block at 0x0000013EF7812800, 16 bytes long.
 Data: <&#224;F &#247;>           > E0 46 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013EF7812AD0, 16 bytes long.
 Data: <&#184;F &#247;>           > B8 46 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013EF780E2D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000013EF7812C60, 16 bytes long.
 Data: < F &#247;>           > 90 46 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013EF780DE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000013EF7812FD0, 16 bytes long.
 Data: <&#216;E &#247;>           > D8 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013EF7812170, 16 bytes long.
 Data: <&#176;E &#247;>           > B0 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013EF7812120, 16 bytes long.
 Data: < E &#247;>           > 88 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013EF7812710, 16 bytes long.
 Data: <`E &#247;>           > 60 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013EF7812440, 16 bytes long.
 Data: <8E &#247;>           > 38 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013EF78121C0, 16 bytes long.
 Data: < E &#247;>           > 10 45 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013EF78122B0, 16 bytes long.
 Data: < &#193; &#247;>           > 90 C1 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013EF780C190, 40 bytes long.
 Data: <&#176;" &#247;>   @&#175;S&#249;>   > B0 22 81 F7 3E 01 00 00 40 AF 53 F9 3E 01 00 00 
{255} normal block at 0x0000013EF78125D0, 16 bytes long.
 Data: <&#240;D &#247;>           > F0 44 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013EF7812F80, 16 bytes long.
 Data: <&#200;D &#247;>           > C8 44 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013EF780E270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000013EF78123A0, 16 bytes long.
 Data: <&#160;D &#247;>           > A0 44 81 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013EF78144A0, 992 bytes long.
 Data: <&#160;# &#247;>   p&#226; &#247;>   > A0 23 81 F7 3E 01 00 00 70 E2 80 F7 3E 01 00 00 
{87} normal block at 0x0000013EF780DD90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000013EF7808010, 16 bytes long.
 Data: < &#194; &#247;>           > 00 C2 80 F7 3E 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000013EF780C200, 40 bytes long.
 Data: <   &#247;>    &#221; &#247;>   > 10 80 80 F7 3E 01 00 00 90 DD 80 F7 3E 01 00 00 
{64} normal block at 0x0000013EF78077F0, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013EF7807C50, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013EF7807A70, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013EF78080B0, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013EF7807FC0, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013EF7808240, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013EF7807C00, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013EF7807890, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013EF7807570, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013EF78081F0, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra