Task 38682865

Name test_111-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4126_0
Workunit 31624456
Created 27 Oct 2026, 9:28:35 UTC
Sent 27 Oct 2026, 9:28:42 UTC
Report deadline 1 Nov 2026, 9:28:42 UTC
Received 27 Oct 2026, 16:39:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 47 min 15 sec
CPU time 1 hours 43 min 49 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 672.05 MB
Peak swap size 6.72 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:54:03 (15492): wrapper (7.9.26016): starting
10:54:03 (15492): 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
10:54:05 (15492): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:54:05 (15492): 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
12:38:38 (15492): C:/Windows/system32/cmd.exe exited; CPU time 6229.140625
12:38:38 (15492): 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: 77766739 bytes.
Dumping objects ->
{3835209} normal block at 0x0000020B44906980, 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 0x0000020B44906050, 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 0x0000020B449069F0, 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 0x0000020B44905FE0, 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 0x0000020B44905F70, 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 0x0000020B4646C320, 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 0x0000020B464CDF20, 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 0x0000020B448D5D80, 8 bytes long.
 Data: <   F    > 00 00 1D 46 0B 02 00 00 
{3834523} normal block at 0x0000020B464CD420, 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 0x0000020B448D5330, 8 bytes long.
 Data: <  IF    > 10 04 49 46 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020B448E1B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B448DB2A0, 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 0x0000020B448E2CD0, 16 bytes long.
 Data: <8=&#142;D            > 38 3D 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B448E32C0, 16 bytes long.
 Data: < =&#142;D            > 10 3D 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B448DC1E0, 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 0x0000020B448E3590, 16 bytes long.
 Data: <&#232;<&#142;D            > E8 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B448E34A0, 16 bytes long.
 Data: <&#192;<&#142;D            > C0 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B448E3900, 16 bytes long.
 Data: < <&#142;D            > 98 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B448E3270, 16 bytes long.
 Data: <p<&#142;D            > 70 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B448DA4D0, 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 0x0000020B448E2EB0, 16 bytes long.
 Data: <8&#178; D            > 38 B2 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B448DBB20, 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 0x0000020B448E2FA0, 16 bytes long.
 Data: < &#178; D            > 10 B2 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B448E3950, 16 bytes long.
 Data: <&#232;&#177; D            > E8 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B448E3040, 16 bytes long.
 Data: <&#192;&#177; D            > C0 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B448E3400, 16 bytes long.
 Data: < &#177; D            > 98 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B448E3310, 16 bytes long.
 Data: <p&#177; D            > 70 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B448E2C80, 16 bytes long.
 Data: <H&#177; D            > 48 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B448DC180, 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 0x0000020B448E3720, 16 bytes long.
 Data: < &#177; D            > 20 B1 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B448DB120, 320 bytes long.
 Data: < 7&#142;D     &#193; D    > 20 37 8E 44 0B 02 00 00 80 C1 8D 44 0B 02 00 00 
{268} normal block at 0x0000020B448E35E0, 16 bytes long.
 Data: <P<&#142;D            > 50 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B448E37C0, 16 bytes long.
 Data: <(<&#142;D            > 28 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B448DB9A0, 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 0x0000020B448E2D70, 16 bytes long.
 Data: < <&#142;D            > 00 3C 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B448DB8E0, 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 0x0000020B448E31D0, 16 bytes long.
 Data: <H;&#142;D            > 48 3B 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B448E2BE0, 16 bytes long.
 Data: < ;&#142;D            > 20 3B 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B448E2F50, 16 bytes long.
 Data: <&#248;:&#142;D            > F8 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B448E3540, 16 bytes long.
 Data: <&#208;:&#142;D            > D0 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B448E2C30, 16 bytes long.
 Data: <&#168;:&#142;D            > A8 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B448E36D0, 16 bytes long.
 Data: < :&#142;D            > 80 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020B448E2B90, 16 bytes long.
 Data: <&#224;&#160; D            > E0 A0 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020B448DA0E0, 40 bytes long.
 Data: < +&#142;D     &#195;FF    > 90 2B 8E 44 0B 02 00 00 20 C3 46 46 0B 02 00 00 
{254} normal block at 0x0000020B448E3630, 16 bytes long.
 Data: <`:&#142;D            > 60 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020B448E2F00, 16 bytes long.
 Data: <8:&#142;D            > 38 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020B448DB820, 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 0x0000020B448E3180, 16 bytes long.
 Data: < :&#142;D            > 10 3A 8E 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020B448E3A10, 992 bytes long.
 Data: < 1&#142;D     &#184; D    > 80 31 8E 44 0B 02 00 00 20 B8 8D 44 0B 02 00 00 
{86} normal block at 0x0000020B448DBFA0, 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 0x0000020B448D5BF0, 16 bytes long.
 Data: < &#160; D            > 00 A0 8D 44 0B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020B448DA000, 40 bytes long.
 Data: <&#240;[ D    &#160;&#191; D    > F0 5B 8D 44 0B 02 00 00 A0 BF 8D 44 0B 02 00 00 
{63} normal block at 0x0000020B448D5DD0, 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 0x0000020B448D6140, 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 0x0000020B448D5510, 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 0x0000020B448D52E0, 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 0x0000020B448D5D30, 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 0x0000020B448D5BA0, 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 0x0000020B448D5B50, 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 0x0000020B448D5880, 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 0x0000020B448D5B00, 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 0x0000020B448D5A10, 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