Task 38667579

Name test_489-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8856_0
Workunit 31610189
Created 25 Oct 2026, 8:33:49 UTC
Sent 25 Oct 2026, 8:34:05 UTC
Report deadline 30 Oct 2026, 8:34:05 UTC
Received 25 Oct 2026, 9:29:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620057
Run time 46 min 33 sec
CPU time 40 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.86 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:43:50 (9856): wrapper (7.9.26016): starting
10:43:50 (9856): 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
10:43:52 (9856): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:43:52 (9856): 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\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 'C:\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
11:29:11 (9856): C:/Windows/system32/cmd.exe exited; CPU time 2438.859375
11:29:11 (9856): 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: 39252191 bytes.
Dumping objects ->
{3835181} normal block at 0x0000025EFA6D1780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000025EFA6D15C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000025EFA6D1CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835148} normal block at 0x0000025EFA6D1C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000025EFA6D1BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835106} normal block at 0x0000025EFC39B480, 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) : {3835093} normal block at 0x0000025EFA6CAC00, 8 bytes long.
 Data: <   &#252;^   > 00 00 10 FC 5E 02 00 00 
{3833945} normal block at 0x0000025EFA6CAD90, 8 bytes long.
 Data: <&#192;&#191;k&#250;^   > C0 BF 6B FA 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000025EFA6BE920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025EFA6CD0B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000025EFA6D2050, 16 bytes long.
 Data: <&#184;4m&#250;^           > B8 34 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025EFA6D25F0, 16 bytes long.
 Data: < 4m&#250;^           > 90 34 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025EFA6CD9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000025EFA6D2550, 16 bytes long.
 Data: <h4m&#250;^           > 68 34 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025EFA6D24B0, 16 bytes long.
 Data: <@4m&#250;^           > 40 34 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025EFA6D1F60, 16 bytes long.
 Data: < 4m&#250;^           > 18 34 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025EFA6D2A00, 16 bytes long.
 Data: <&#240;3m&#250;^           > F0 33 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025EFA6D1A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000025EFA6D21E0, 16 bytes long.
 Data: < &#229;k&#250;^           > 88 E5 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025EFA6CDCA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000025EFA6D2C30, 16 bytes long.
 Data: <`&#229;k&#250;^           > 60 E5 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025EFA6D2B40, 16 bytes long.
 Data: <8&#229;k&#250;^           > 38 E5 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025EFA6D1F10, 16 bytes long.
 Data: < &#229;k&#250;^           > 10 E5 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025EFA6D1EC0, 16 bytes long.
 Data: <&#232;&#228;k&#250;^           > E8 E4 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025EFA6D2BE0, 16 bytes long.
 Data: <&#192;&#228;k&#250;^           > C0 E4 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025EFA6D29B0, 16 bytes long.
 Data: < &#228;k&#250;^           > 98 E4 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025EFA6CDE20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000025EFA6D2460, 16 bytes long.
 Data: <p&#228;k&#250;^           > 70 E4 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025EFA6BE470, 320 bytes long.
 Data: <`$m&#250;^    &#222;l&#250;^   > 60 24 6D FA 5E 02 00 00 20 DE 6C FA 5E 02 00 00 
{268} normal block at 0x0000025EFA6D1DD0, 16 bytes long.
 Data: <&#208;3m&#250;^           > D0 33 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025EFA6D2410, 16 bytes long.
 Data: <&#168;3m&#250;^           > A8 33 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025EFA6CD880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000025EFA6D26E0, 16 bytes long.
 Data: < 3m&#250;^           > 80 33 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025EFA6CDDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000025EFA6D1E70, 16 bytes long.
 Data: <&#200;2m&#250;^           > C8 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025EFA6D20A0, 16 bytes long.
 Data: <&#160;2m&#250;^           > A0 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025EFA6D2190, 16 bytes long.
 Data: <x2m&#250;^           > 78 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025EFA6D23C0, 16 bytes long.
 Data: <P2m&#250;^           > 50 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025EFA6D1E20, 16 bytes long.
 Data: <(2m&#250;^           > 28 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025EFA6D2370, 16 bytes long.
 Data: < 2m&#250;^           > 00 32 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025EFA6D2320, 16 bytes long.
 Data: <&#160; m&#250;^           > A0 16 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025EFA6D16A0, 40 bytes long.
 Data: < #m&#250;^    &#180;9&#252;^   > 20 23 6D FA 5E 02 00 00 80 B4 39 FC 5E 02 00 00 
{254} normal block at 0x0000025EFA6D2500, 16 bytes long.
 Data: <&#224;1m&#250;^           > E0 31 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025EFA6D25A0, 16 bytes long.
 Data: <&#184;1m&#250;^           > B8 31 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025EFA6CDE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000025EFA6D2000, 16 bytes long.
 Data: < 1m&#250;^           > 90 31 6D FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025EFA6D3190, 992 bytes long.
 Data: <  m&#250;^    &#222;l&#250;^   > 00 20 6D FA 5E 02 00 00 80 DE 6C FA 5E 02 00 00 
{86} normal block at 0x0000025EFA6CDA00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000025EFA6CA7F0, 16 bytes long.
 Data: < &#171;k&#250;^           > 90 AB 6B FA 5E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025EFA6BAB90, 40 bytes long.
 Data: <&#240;&#167;l&#250;^    &#218;l&#250;^   > F0 A7 6C FA 5E 02 00 00 00 DA 6C FA 5E 02 00 00 
{63} normal block at 0x0000025EFA6CA250, 16 bytes long.
 Data: < &#234; &#225;&#247;           > 80 EA 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025EFA6CACF0, 16 bytes long.
 Data: <@&#233; &#225;&#247;           > 40 E9 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025EFA6CA660, 16 bytes long.
 Data: <&#248;W&#150;&#225;&#247;           > F8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025EFA6CA570, 16 bytes long.
 Data: <&#216;W&#150;&#225;&#247;           > D8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025EFA6CACA0, 16 bytes long.
 Data: <P &#150;&#225;&#247;           > 50 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025EFA6CAE30, 16 bytes long.
 Data: <0 &#150;&#225;&#247;           > 30 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025EFA6CA930, 16 bytes long.
 Data: <&#224; &#150;&#225;&#247;           > E0 02 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025EFA6CAE80, 16 bytes long.
 Data: <  &#150;&#225;&#247;           > 10 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025EFA6CA8E0, 16 bytes long.
 Data: <p &#150;&#225;&#247;           > 70 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025EFA6CA2A0, 16 bytes long.
 Data: < &#192;&#148;&#225;&#247;           > 18 C0 94 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra