Task 38668335

Name test_354-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND9101_0
Workunit 31610873
Created 25 Oct 2026, 11:25:41 UTC
Sent 25 Oct 2026, 11:25:46 UTC
Report deadline 30 Oct 2026, 11:25:46 UTC
Received 25 Oct 2026, 13:39:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634205
Run time 1 hours 11 min 27 sec
CPU time 1 hours 9 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.30 MB
Peak swap size 12.94 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:29:12 (34108): wrapper (7.9.26016): starting
23:29:12 (34108): 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
23:29:13 (34108): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:13 (34108): 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\3\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\3\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
00:39:13 (34108): C:/Windows/system32/cmd.exe exited; CPU time 4158.765625
00:39:13 (34108): 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: 88124219 bytes.
Dumping objects ->
{3835521} normal block at 0x000001BB9CA7AEE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001BB9CA7AFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001BB9CA7A5B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000001BB9CA7A7E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000001BB9CA7B340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000001BB9E89B0D0, 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) : {3835433} normal block at 0x000001BB9CA51090, 8 bytes long.
 Data: <    &#187;   > 00 00 03 9D BB 01 00 00 
{3833971} normal block at 0x000001BB9CA514A0, 8 bytes long.
 Data: < &#189;&#167;&#156;&#187;   > 00 BD A7 9C BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001BB9CA46C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BB9CA472B0, 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 0x000001BB9CA576E0, 16 bytes long.
 Data: < &#130;&#165;&#156;&#187;           > 98 82 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BB9CA572D0, 16 bytes long.
 Data: <p&#130;&#165;&#156;&#187;           > 70 82 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BB9CA502D0, 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 0x000001BB9CA57BE0, 16 bytes long.
 Data: <H&#130;&#165;&#156;&#187;           > 48 82 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB9CA575F0, 16 bytes long.
 Data: < &#130;&#165;&#156;&#187;           > 20 82 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BB9CA57F00, 16 bytes long.
 Data: <&#248; &#165;&#156;&#187;           > F8 81 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB9CA575A0, 16 bytes long.
 Data: <&#208; &#165;&#156;&#187;           > D0 81 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BB9CA4E3B0, 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 0x000001BB9CA57730, 16 bytes long.
 Data: <H &#164;&#156;&#187;           > 48 02 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB9CA4FF70, 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 0x000001BB9CA57820, 16 bytes long.
 Data: <  &#164;&#156;&#187;           > 20 02 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB9CA57DC0, 16 bytes long.
 Data: <&#248; &#164;&#156;&#187;           > F8 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BB9CA57050, 16 bytes long.
 Data: <&#208; &#164;&#156;&#187;           > D0 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB9CA574B0, 16 bytes long.
 Data: <&#168; &#164;&#156;&#187;           > A8 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB9CA57D70, 16 bytes long.
 Data: <  &#164;&#156;&#187;           > 80 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB9CA57D20, 16 bytes long.
 Data: <X &#164;&#156;&#187;           > 58 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB9CA4FD30, 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 0x000001BB9CA57E10, 16 bytes long.
 Data: <0 &#164;&#156;&#187;           > 30 01 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB9CA40130, 320 bytes long.
 Data: < ~&#165;&#156;&#187;   0&#253;&#164;&#156;&#187;   > 10 7E A5 9C BB 01 00 00 30 FD A4 9C BB 01 00 00 
{281} normal block at 0x000001BB9CA57960, 16 bytes long.
 Data: <&#176; &#165;&#156;&#187;           > B0 81 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB9CA57690, 16 bytes long.
 Data: <  &#165;&#156;&#187;           > 88 81 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB9CA4FCD0, 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 0x000001BB9CA57550, 16 bytes long.
 Data: <` &#165;&#156;&#187;           > 60 81 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB9CA50750, 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 0x000001BB9CA57370, 16 bytes long.
 Data: <&#168; &#165;&#156;&#187;           > A8 80 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB9CA57280, 16 bytes long.
 Data: <  &#165;&#156;&#187;           > 80 80 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB9CA57EB0, 16 bytes long.
 Data: <X &#165;&#156;&#187;           > 58 80 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB9CA57C30, 16 bytes long.
 Data: <0 &#165;&#156;&#187;           > 30 80 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB9CA57B90, 16 bytes long.
 Data: <  &#165;&#156;&#187;           > 08 80 A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB9CA57E60, 16 bytes long.
 Data: <&#224; &#165;&#156;&#187;           > E0 7F A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB9CA57140, 16 bytes long.
 Data: <@&#227;&#164;&#156;&#187;           > 40 E3 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BB9CA4E340, 40 bytes long.
 Data: <@q&#165;&#156;&#187;   &#208;&#176;&#137;&#158;&#187;   > 40 71 A5 9C BB 01 00 00 D0 B0 89 9E BB 01 00 00 
{267} normal block at 0x000001BB9CA57500, 16 bytes long.
 Data: <&#192; &#165;&#156;&#187;           > C0 7F A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB9CA57460, 16 bytes long.
 Data: <  &#165;&#156;&#187;           > 98 7F A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BB9CA4FAF0, 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 0x000001BB9CA57A50, 16 bytes long.
 Data: <p &#165;&#156;&#187;           > 70 7F A5 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BB9CA57F70, 992 bytes long.
 Data: <Pz&#165;&#156;&#187;   &#240;&#250;&#164;&#156;&#187;   > 50 7A A5 9C BB 01 00 00 F0 FA A4 9C BB 01 00 00 
{99} normal block at 0x000001BB9CA50570, 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 0x000001BB9CA50AF0, 16 bytes long.
 Data: < &#232;&#164;&#156;&#187;           > 10 E8 A4 9C BB 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001BB9CA4E810, 40 bytes long.
 Data: <&#240; &#165;&#156;&#187;   p &#165;&#156;&#187;   > F0 0A A5 9C BB 01 00 00 70 05 A5 9C BB 01 00 00 
{76} normal block at 0x000001BB9CA50A50, 16 bytes long.
 Data: < &#234;s&#183;&#247;           > 80 EA 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BB9CA50C30, 16 bytes long.
 Data: <@&#233;s&#183;&#247;           > 40 E9 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BB9CA51360, 16 bytes long.
 Data: <&#248;Wp&#183;&#247;           > F8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BB9CA50FF0, 16 bytes long.
 Data: <&#216;Wp&#183;&#247;           > D8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BB9CA50FA0, 16 bytes long.
 Data: <P p&#183;&#247;           > 50 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BB9CA50BE0, 16 bytes long.
 Data: <0 p&#183;&#247;           > 30 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB9CA50E10, 16 bytes long.
 Data: <&#224; p&#183;&#247;           > E0 02 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB9CA50B90, 16 bytes long.
 Data: <  p&#183;&#247;           > 10 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB9CA51310, 16 bytes long.
 Data: <p p&#183;&#247;           > 70 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB9CA514F0, 16 bytes long.
 Data: < &#192;n&#183;&#247;           > 18 C0 6E B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra