Task 38688337

Name test_600-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND7740_0
Workunit 31629692
Created 28 Oct 2026, 13:12:25 UTC
Sent 28 Oct 2026, 13:12:28 UTC
Report deadline 2 Nov 2026, 13:12:28 UTC
Received 28 Oct 2026, 14:28:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 22 min 58 sec
CPU time 16 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.52 MB
Peak swap size 11.52 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:07:44 (3328): wrapper (7.9.26016): starting
10:07:44 (3328): 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
10:07:45 (3328): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:45 (3328): 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\13\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\13\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
10:25:57 (3328): C:/Windows/system32/cmd.exe exited; CPU time 984.984375
10:25:57 (3328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 21637373 bytes.
Dumping objects ->
{3835525} normal block at 0x000001DD84593030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001DD84592F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001DD84592FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x000001DD84592E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001DD84592E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x000001DD86269E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000001DD845F8A20, 140 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) : {3835436} normal block at 0x000001DD8458E8B0, 8 bytes long.
 Data: <  &#150;&#132;&#221;   > 00 00 96 84 DD 01 00 00 
{3834686} normal block at 0x000001DD845F8950, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DD8458DFA0, 8 bytes long.
 Data: < &#147;'&#134;&#221;   > 20 93 27 86 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DD84586C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DD845877B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DD84593780, 16 bytes long.
 Data: < LY&#132;&#221;           > 88 4C 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD84594270, 16 bytes long.
 Data: <`LY&#132;&#221;           > 60 4C 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DD8458F590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DD845943B0, 16 bytes long.
 Data: <8LY&#132;&#221;           > 38 4C 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD84593690, 16 bytes long.
 Data: < LY&#132;&#221;           > 10 4C 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD84594220, 16 bytes long.
 Data: <&#232;KY&#132;&#221;           > E8 4B 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD845944F0, 16 bytes long.
 Data: <&#192;KY&#132;&#221;           > C0 4B 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD845931F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DD84593DC0, 16 bytes long.
 Data: <(&#166;X&#132;&#221;           > 28 A6 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD8458F3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DD845941D0, 16 bytes long.
 Data: < &#166;X&#132;&#221;           > 00 A6 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD845938C0, 16 bytes long.
 Data: <&#216;&#165;X&#132;&#221;           > D8 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD84593730, 16 bytes long.
 Data: <&#176;&#165;X&#132;&#221;           > B0 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD84593640, 16 bytes long.
 Data: < &#165;X&#132;&#221;           > 88 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD84594180, 16 bytes long.
 Data: <`&#165;X&#132;&#221;           > 60 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD84593A50, 16 bytes long.
 Data: <8&#165;X&#132;&#221;           > 38 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD8458FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DD84593D70, 16 bytes long.
 Data: < &#165;X&#132;&#221;           > 10 A5 58 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD8458A510, 320 bytes long.
 Data: <p=Y&#132;&#221;    &#253;X&#132;&#221;   > 70 3D 59 84 DD 01 00 00 10 FD 58 84 DD 01 00 00 
{274} normal block at 0x000001DD84594090, 16 bytes long.
 Data: <&#160;KY&#132;&#221;           > A0 4B 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD84594360, 16 bytes long.
 Data: <xKY&#132;&#221;           > 78 4B 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DD8458FBF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DD84593E60, 16 bytes long.
 Data: <PKY&#132;&#221;           > 50 4B 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD8458F8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DD84593D20, 16 bytes long.
 Data: < JY&#132;&#221;           > 98 4A 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD84594040, 16 bytes long.
 Data: <pJY&#132;&#221;           > 70 4A 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD84594310, 16 bytes long.
 Data: <HJY&#132;&#221;           > 48 4A 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD84594400, 16 bytes long.
 Data: < JY&#132;&#221;           > 20 4A 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD84593E10, 16 bytes long.
 Data: <&#248;IY&#132;&#221;           > F8 49 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD845940E0, 16 bytes long.
 Data: <&#208;IY&#132;&#221;           > D0 49 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD84593FF0, 16 bytes long.
 Data: < -Y&#132;&#221;           > 90 2D 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DD84592D90, 40 bytes long.
 Data: <&#240;?Y&#132;&#221;    &#158;&&#134;&#221;   > F0 3F 59 84 DD 01 00 00 20 9E 26 86 DD 01 00 00 
{260} normal block at 0x000001DD845936E0, 16 bytes long.
 Data: <&#176;IY&#132;&#221;           > B0 49 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD84593870, 16 bytes long.
 Data: < IY&#132;&#221;           > 88 49 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DD8458F470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DD84593FA0, 16 bytes long.
 Data: <`IY&#132;&#221;           > 60 49 59 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DD84594960, 992 bytes long.
 Data: <&#160;?Y&#132;&#221;   p&#244;X&#132;&#221;   > A0 3F 59 84 DD 01 00 00 70 F4 58 84 DD 01 00 00 
{92} normal block at 0x000001DD8458FB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DD8458DF50, 16 bytes long.
 Data: < &#215;W&#132;&#221;           > 80 D7 57 84 DD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DD8457D780, 40 bytes long.
 Data: <P&#223;X&#132;&#221;    &#251;X&#132;&#221;   > 50 DF 58 84 DD 01 00 00 90 FB 58 84 DD 01 00 00 
{69} normal block at 0x000001DD8458E860, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD8458E810, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD8458EA90, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD8458E5E0, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD8458E6D0, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD8458EAE0, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD8458E270, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD8458E9A0, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD8458E180, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DD8458DE60, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra