Task 38673077

Name test_115-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND9995_0
Workunit 31615182
Created 26 Oct 2026, 1:23:49 UTC
Sent 26 Oct 2026, 1:23:55 UTC
Report deadline 31 Oct 2026, 1:23:55 UTC
Received 26 Oct 2026, 3:40:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 29 sec
CPU time 1 hours 54 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.71 MB
Peak swap size 2.20 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:41:44 (1940): wrapper (7.9.26016): starting
02:41:44 (1940): 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
02:41:48 (1940): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:41:48 (1940): 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\1\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\1\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
04:38:48 (1940): C:/Windows/system32/cmd.exe exited; CPU time 6874.734375
04:38:48 (1940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 73685859 bytes.
Dumping objects ->
{3835251} normal block at 0x00000192AF5712F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000192AF5718A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000192AF571DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000192AF571D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000192AF571980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000192AF61AED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000192ADB817B0, 145 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) : {3835162} normal block at 0x00000192ADB50680, 8 bytes long.
 Data: <  &#178;&#173;&#146;   > 00 00 B2 AD 92 01 00 00 
{3834548} normal block at 0x00000192ADB816E0, 145 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 0x00000192ADB50450, 8 bytes long.
 Data: < &#142;&#183;&#173;&#146;   > 80 8E B7 AD 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000192ADB508A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192ADB3AEE0, 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 0x00000192ADB45B80, 16 bytes long.
 Data: <&#200; &#181;&#173;&#146;           > C8 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192ADB469E0, 16 bytes long.
 Data: <&#160; &#181;&#173;&#146;           > A0 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192ADB4C410, 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 0x00000192ADB46990, 16 bytes long.
 Data: <x &#181;&#173;&#146;           > 78 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000192ADB45CC0, 16 bytes long.
 Data: <P &#181;&#173;&#146;           > 50 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192ADB46620, 16 bytes long.
 Data: <( &#181;&#173;&#146;           > 28 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192ADB46580, 16 bytes long.
 Data: <  &#181;&#173;&#146;           > 00 1E B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192ADB4AD00, 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 0x00000192ADB46490, 16 bytes long.
 Data: < &#188;&#180;&#173;&#146;           > 88 BC B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192ADB4C050, 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 0x00000192ADB463F0, 16 bytes long.
 Data: <`&#188;&#180;&#173;&#146;           > 60 BC B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192ADB46AD0, 16 bytes long.
 Data: <8&#188;&#180;&#173;&#146;           > 38 BC B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192ADB463A0, 16 bytes long.
 Data: < &#188;&#180;&#173;&#146;           > 10 BC B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192ADB46080, 16 bytes long.
 Data: <&#232;&#187;&#180;&#173;&#146;           > E8 BB B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192ADB504F0, 16 bytes long.
 Data: <&#192;&#187;&#180;&#173;&#146;           > C0 BB B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000192ADB50400, 16 bytes long.
 Data: < &#187;&#180;&#173;&#146;           > 98 BB B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192ADB4BF90, 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 0x00000192ADB503B0, 16 bytes long.
 Data: <p&#187;&#180;&#173;&#146;           > 70 BB B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192ADB4BB70, 320 bytes long.
 Data: <&#176; &#181;&#173;&#146;    &#191;&#180;&#173;&#146;   > B0 03 B5 AD 92 01 00 00 90 BF B4 AD 92 01 00 00 
{268} normal block at 0x00000192ADB502C0, 16 bytes long.
 Data: <&#224; &#181;&#173;&#146;           > E0 1D B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192ADB504A0, 16 bytes long.
 Data: <&#184; &#181;&#173;&#146;           > B8 1D B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192ADB4BF30, 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 0x00000192ADB50130, 16 bytes long.
 Data: <  &#181;&#173;&#146;           > 90 1D B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192ADB4C8F0, 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 0x00000192ADB500E0, 16 bytes long.
 Data: <&#216; &#181;&#173;&#146;           > D8 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192ADB50270, 16 bytes long.
 Data: <&#176; &#181;&#173;&#146;           > B0 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192ADB4FFA0, 16 bytes long.
 Data: <  &#181;&#173;&#146;           > 88 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192ADB50220, 16 bytes long.
 Data: <` &#181;&#173;&#146;           > 60 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192ADB50360, 16 bytes long.
 Data: <8 &#181;&#173;&#146;           > 38 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000192ADB50310, 16 bytes long.
 Data: <  &#181;&#173;&#146;           > 10 1C B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000192ADB50180, 16 bytes long.
 Data: <&#240;&#169;&#180;&#173;&#146;           > F0 A9 B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000192ADB4A9F0, 40 bytes long.
 Data: <  &#181;&#173;&#146;   &#208;&#174;a&#175;&#146;   > 80 01 B5 AD 92 01 00 00 D0 AE 61 AF 92 01 00 00 
{254} normal block at 0x00000192ADB50630, 16 bytes long.
 Data: <&#240; &#181;&#173;&#146;           > F0 1B B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000192ADB505E0, 16 bytes long.
 Data: <&#200; &#181;&#173;&#146;           > C8 1B B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000192ADB4C3B0, 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 0x00000192ADB501D0, 16 bytes long.
 Data: <&#160; &#181;&#173;&#146;           > A0 1B B5 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000192ADB51BA0, 992 bytes long.
 Data: <&#208; &#181;&#173;&#146;   &#176;&#195;&#180;&#173;&#146;   > D0 01 B5 AD 92 01 00 00 B0 C3 B4 AD 92 01 00 00 
{86} normal block at 0x00000192ADB4C170, 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 0x00000192ADB45F90, 16 bytes long.
 Data: < &#169;&#180;&#173;&#146;           > 80 A9 B4 AD 92 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000192ADB4A980, 40 bytes long.
 Data: < _&#180;&#173;&#146;   p&#193;&#180;&#173;&#146;   > 90 5F B4 AD 92 01 00 00 70 C1 B4 AD 92 01 00 00 
{63} normal block at 0x00000192ADB468F0, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192ADB46670, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192ADB46800, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192ADB46030, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000192ADB45C70, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000192ADB45EA0, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000192ADB465D0, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000192ADB45E50, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000192ADB46350, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000192ADB46170, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra