Task 38679500

Name test_159-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND0686_0
Workunit 31621272
Created 26 Oct 2026, 20:46:50 UTC
Sent 26 Oct 2026, 20:46:58 UTC
Report deadline 31 Oct 2026, 20:46:58 UTC
Received 26 Oct 2026, 21:35:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638094
Run time 21 min 34 sec
CPU time 19 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 41,014.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.88 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
08:13:58 (16760): wrapper (7.9.26016): starting
08:13:58 (16760): 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
08:13:59 (16760): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:59 (16760): 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\34\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\34\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
08:34:46 (16760): C:/Windows/system32/cmd.exe exited; CPU time 1194.125000
08:34:46 (16760): 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: 22922701 bytes.
Dumping objects ->
{3835652} normal block at 0x000001D1B70CD4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000001D1B70CCAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x000001D1B54B4B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x000001D1B54B4B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000001D1B54B49B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x000001D1B7114AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000001D1B712E9D0, 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) : {3835563} normal block at 0x000001D1B54AEB80, 8 bytes long.
 Data: <  D&#181;&#209;   > 00 00 44 B5 D1 01 00 00 
{3834735} normal block at 0x000001D1B712ED40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D1B54AF3A0, 8 bytes long.
 Data: <&#160;@K&#181;&#209;   > A0 40 4B B5 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D1B54B0E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D1B54A6BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D1B54B5850, 16 bytes long.
 Data: <&#200;gK&#181;&#209;           > C8 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D1B54B5800, 16 bytes long.
 Data: <&#160;gK&#181;&#209;           > A0 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D1B54AD590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D1B54B5D50, 16 bytes long.
 Data: <xgK&#181;&#209;           > 78 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D1B54B6110, 16 bytes long.
 Data: <PgK&#181;&#209;           > 50 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D1B54B5A80, 16 bytes long.
 Data: <(gK&#181;&#209;           > 28 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1B54B57B0, 16 bytes long.
 Data: < gK&#181;&#209;           > 00 67 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1B54B4D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D1B54B5580, 16 bytes long.
 Data: <xSK&#181;&#209;           > 78 53 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1B54AE0D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D1B54B5B70, 16 bytes long.
 Data: <PSK&#181;&#209;           > 50 53 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1B54B5710, 16 bytes long.
 Data: <(SK&#181;&#209;           > 28 53 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1B54B5A30, 16 bytes long.
 Data: < SK&#181;&#209;           > 00 53 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1B54B59E0, 16 bytes long.
 Data: <&#216;RK&#181;&#209;           > D8 52 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1B54B5D00, 16 bytes long.
 Data: <&#176;RK&#181;&#209;           > B0 52 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1B54B58A0, 16 bytes long.
 Data: < RK&#181;&#209;           > 88 52 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1B54AD950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D1B54B58F0, 16 bytes long.
 Data: <`RK&#181;&#209;           > 60 52 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1B54B5260, 320 bytes long.
 Data: <&#240;XK&#181;&#209;   P&#217;J&#181;&#209;   > F0 58 4B B5 D1 01 00 00 50 D9 4A B5 D1 01 00 00 
{281} normal block at 0x000001D1B54B6250, 16 bytes long.
 Data: <&#224;fK&#181;&#209;           > E0 66 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1B54B60C0, 16 bytes long.
 Data: <&#184;fK&#181;&#209;           > B8 66 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1B54ADCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D1B54B6390, 16 bytes long.
 Data: < fK&#181;&#209;           > 90 66 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1B54ADB30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D1B54B54E0, 16 bytes long.
 Data: <&#216;eK&#181;&#209;           > D8 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1B54B63E0, 16 bytes long.
 Data: <&#176;eK&#181;&#209;           > B0 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1B54B5990, 16 bytes long.
 Data: < eK&#181;&#209;           > 88 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1B54B6340, 16 bytes long.
 Data: <`eK&#181;&#209;           > 60 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1B54B5620, 16 bytes long.
 Data: <8eK&#181;&#209;           > 38 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1B54B55D0, 16 bytes long.
 Data: < eK&#181;&#209;           > 10 65 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1B54B5C60, 16 bytes long.
 Data: <&#224;KK&#181;&#209;           > E0 4B 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1B54B4BE0, 40 bytes long.
 Data: <`\K&#181;&#209;   &#160;J &#183;&#209;   > 60 5C 4B B5 D1 01 00 00 A0 4A 11 B7 D1 01 00 00 
{267} normal block at 0x000001D1B54B6430, 16 bytes long.
 Data: <&#240;dK&#181;&#209;           > F0 64 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1B54B5530, 16 bytes long.
 Data: <&#200;dK&#181;&#209;           > C8 64 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1B54AD890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D1B54B6070, 16 bytes long.
 Data: <&#160;dK&#181;&#209;           > A0 64 4B B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1B54B64A0, 992 bytes long.
 Data: <p`K&#181;&#209;    &#216;J&#181;&#209;   > 70 60 4B B5 D1 01 00 00 90 D8 4A B5 D1 01 00 00 
{99} normal block at 0x000001D1B54AE070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D1B54AF210, 16 bytes long.
 Data: < &#230;I&#181;&#209;           > 90 E6 49 B5 D1 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D1B549E690, 40 bytes long.
 Data: < &#242;J&#181;&#209;   p&#224;J&#181;&#209;   > 10 F2 4A B5 D1 01 00 00 70 E0 4A B5 D1 01 00 00 
{76} normal block at 0x000001D1B54AF2B0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D1B54AF4E0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D1B54AF080, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D1B54AF440, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D1B54AF8F0, 16 bytes long.
 Data: <P   &#247;           > 50 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D1B54AF350, 16 bytes long.
 Data: <0   &#247;           > 30 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D1B54AEFE0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D1B54AF1C0, 16 bytes long.
 Data: <    &#247;           > 10 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D1B54AF8A0, 16 bytes long.
 Data: <p   &#247;           > 70 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1B54AED60, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0E 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra