Task 38683778

Name test_361-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND9965_0
Workunit 31625323
Created 27 Oct 2026, 13:18:10 UTC
Sent 27 Oct 2026, 13:18:16 UTC
Report deadline 1 Nov 2026, 13:18:16 UTC
Received 27 Oct 2026, 18:27:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 47 min 19 sec
CPU time 1 hours 44 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.43 MB
Peak swap size 6.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:41:41 (6296): wrapper (7.9.26016): starting
12:41:41 (6296): 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
12:41:44 (6296): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:41:44 (6296): 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
14:26:24 (6296): C:/Windows/system32/cmd.exe exited; CPU time 6241.781250
14:26:24 (6296): 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: 77910477 bytes.
Dumping objects ->
{3835209} normal block at 0x000001AB8C846960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001AB8C846D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001AB8C8463B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000001AB8C846810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001AB8C846180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000001AB8E3F2820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x000001AB8E40D060, 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) : {3835120} normal block at 0x000001AB8C8150D0, 8 bytes long.
 Data: <  {&#140;&#171;   > 00 00 7B 8C AB 01 00 00 
{3834523} normal block at 0x000001AB8E40CF00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001AB8C815260, 8 bytes long.
 Data: <  H&#142;&#171;   > 20 08 48 8E AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AB8C821BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AB8C81AE70, 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 0x000001AB8C822C50, 16 bytes long.
 Data: <&#248;=&#130;&#140;&#171;           > F8 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AB8C8231F0, 16 bytes long.
 Data: <&#208;=&#130;&#140;&#171;           > D0 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AB8C81BB90, 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 0x000001AB8C822C00, 16 bytes long.
 Data: <&#168;=&#130;&#140;&#171;           > A8 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AB8C822E30, 16 bytes long.
 Data: < =&#130;&#140;&#171;           > 80 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AB8C822BB0, 16 bytes long.
 Data: <X=&#130;&#140;&#171;           > 58 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB8C823380, 16 bytes long.
 Data: <0=&#130;&#140;&#171;           > 30 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AB8C819CB0, 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 0x000001AB8C822B60, 16 bytes long.
 Data: < &#174; &#140;&#171;           > 08 AE 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AB8C81BBF0, 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 0x000001AB8C823290, 16 bytes long.
 Data: <&#224;&#173; &#140;&#171;           > E0 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AB8C8235B0, 16 bytes long.
 Data: <&#184;&#173; &#140;&#171;           > B8 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AB8C823920, 16 bytes long.
 Data: < &#173; &#140;&#171;           > 90 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AB8C822ED0, 16 bytes long.
 Data: <h&#173; &#140;&#171;           > 68 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AB8C823150, 16 bytes long.
 Data: <@&#173; &#140;&#171;           > 40 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AB8C823510, 16 bytes long.
 Data: < &#173; &#140;&#171;           > 18 AD 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AB8C81B5F0, 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 0x000001AB8C822B10, 16 bytes long.
 Data: <&#240;&#172; &#140;&#171;           > F0 AC 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AB8C81ACF0, 320 bytes long.
 Data: < +&#130;&#140;&#171;   &#240;&#181; &#140;&#171;   > 10 2B 82 8C AB 01 00 00 F0 B5 81 8C AB 01 00 00 
{268} normal block at 0x000001AB8C823790, 16 bytes long.
 Data: < =&#130;&#140;&#171;           > 10 3D 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AB8C823A60, 16 bytes long.
 Data: <&#232;<&#130;&#140;&#171;           > E8 3C 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AB8C81B050, 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 0x000001AB8C8236F0, 16 bytes long.
 Data: <&#192;<&#130;&#140;&#171;           > C0 3C 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AB8C81BE30, 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 0x000001AB8C823880, 16 bytes long.
 Data: < <&#130;&#140;&#171;           > 08 3C 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AB8C823060, 16 bytes long.
 Data: <&#224;;&#130;&#140;&#171;           > E0 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AB8C822D40, 16 bytes long.
 Data: <&#184;;&#130;&#140;&#171;           > B8 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AB8C823740, 16 bytes long.
 Data: < ;&#130;&#140;&#171;           > 90 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB8C8238D0, 16 bytes long.
 Data: <h;&#130;&#140;&#171;           > 68 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AB8C823470, 16 bytes long.
 Data: <@;&#130;&#140;&#171;           > 40 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AB8C8231A0, 16 bytes long.
 Data: <p&#158; &#140;&#171;           > 70 9E 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AB8C819E70, 40 bytes long.
 Data: <&#160;1&#130;&#140;&#171;    (?&#142;&#171;   > A0 31 82 8C AB 01 00 00 20 28 3F 8E AB 01 00 00 
{254} normal block at 0x000001AB8C823100, 16 bytes long.
 Data: < ;&#130;&#140;&#171;           > 20 3B 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AB8C823970, 16 bytes long.
 Data: <&#248;:&#130;&#140;&#171;           > F8 3A 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AB8C81B530, 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 0x000001AB8C8239C0, 16 bytes long.
 Data: <&#208;:&#130;&#140;&#171;           > D0 3A 82 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AB8C823AD0, 992 bytes long.
 Data: <&#192;9&#130;&#140;&#171;   0&#181; &#140;&#171;   > C0 39 82 8C AB 01 00 00 30 B5 81 8C AB 01 00 00 
{86} normal block at 0x000001AB8C81BF50, 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 0x000001AB8C814F40, 16 bytes long.
 Data: <&#208;&#155; &#140;&#171;           > D0 9B 81 8C AB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AB8C819BD0, 40 bytes long.
 Data: <@O &#140;&#171;   P&#191; &#140;&#171;   > 40 4F 81 8C AB 01 00 00 50 BF 81 8C AB 01 00 00 
{63} normal block at 0x000001AB8C814EA0, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AB8C815350, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB8C815990, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AB8C815530, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AB8C815940, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AB8C8158A0, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AB8C815850, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AB8C815DF0, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AB8C815300, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AB8C8151C0, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra