Task 38650138

Name test_944-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8426_0
Workunit 31594659
Created 23 Oct 2026, 22:48:34 UTC
Sent 23 Oct 2026, 23:07:16 UTC
Report deadline 28 Oct 2026, 23:07:16 UTC
Received 24 Oct 2026, 2:50:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630147
Run time 57 min 17 sec
CPU time 53 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.04 MB
Peak swap size 6.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:53:39 (11172): wrapper (7.9.26016): starting
10:53:39 (11172): 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
10:53:40 (11172): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:53:40 (11172): 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
11:50:13 (11172): C:/Windows/system32/cmd.exe exited; CPU time 3184.140625
11:50:13 (11172): 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: 50838299 bytes.
Dumping objects ->
{3835659} normal block at 0x000001E29DFECB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835648} normal block at 0x000001E29DFEC3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835637} normal block at 0x000001E29BF84950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835626} normal block at 0x000001E29BF848E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835615} normal block at 0x000001E29BF84800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835584} normal block at 0x000001E29E03A900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000001E29E04E630, 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) : {3835570} normal block at 0x000001E29BF7ED10, 8 bytes long.
 Data: <  I     > 00 00 49 9C E2 01 00 00 
{3834789} normal block at 0x000001E29E04E8F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x000001E29BF7EB80, 8 bytes long.
 Data: < A	     > 00 41 09 9E E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E29BF81410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E29BF76910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E29BF855B0, 16 bytes long.
 Data: <Xg              > 58 67 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E29BF86050, 16 bytes long.
 Data: <0g              > 30 67 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E29BF7FCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E29BF85510, 16 bytes long.
 Data: < g              > 08 67 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E29BF85560, 16 bytes long.
 Data: < f              > E0 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E29BF86190, 16 bytes long.
 Data: <&#184;f              > B8 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E29BF861E0, 16 bytes long.
 Data: < f              > 90 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E29BF846B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E29BF85E70, 16 bytes long.
 Data: <&#216;&#181;              > D8 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E29BF7F8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E29BF85D80, 16 bytes long.
 Data: <&#176;&#181;              > B0 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E29BF86140, 16 bytes long.
 Data: < &#181;              > 88 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E29BF858D0, 16 bytes long.
 Data: <`&#181;              > 60 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E29BF85F10, 16 bytes long.
 Data: <8&#181;              > 38 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E29BF86370, 16 bytes long.
 Data: < &#181;              > 10 B5 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E29BF863C0, 16 bytes long.
 Data: < &#180;              > E8 B4 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E29BF80260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E29BF85CE0, 16 bytes long.
 Data: <&#192;&#180;              > C0 B4 F6 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E29BF6B4C0, 320 bytes long.
 Data: < \      `       > E0 5C F8 9B E2 01 00 00 60 02 F8 9B E2 01 00 00 
{277} normal block at 0x000001E29BF85A10, 16 bytes long.
 Data: <pf              > 70 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E29BF85D30, 16 bytes long.
 Data: <Hf              > 48 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E29BF80080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E29BF85E20, 16 bytes long.
 Data: < f              > 20 66 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E29BF802C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E29BF856F0, 16 bytes long.
 Data: <he              > 68 65 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E29BF85650, 16 bytes long.
 Data: <@e              > 40 65 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E29BF854C0, 16 bytes long.
 Data: < e              > 18 65 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E29BF85BA0, 16 bytes long.
 Data: < d              > F0 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E29BF85FB0, 16 bytes long.
 Data: <&#200;d              > C8 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E29BF86000, 16 bytes long.
 Data: < d              > A0 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E29BF85B50, 16 bytes long.
 Data: <&#176;M              > B0 4D F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E29BF84DB0, 40 bytes long.
 Data: <P[       &#169;      > 50 5B F8 9B E2 01 00 00 00 A9 03 9E E2 01 00 00 
{263} normal block at 0x000001E29BF85F60, 16 bytes long.
 Data: < d              > 80 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E29BF85C90, 16 bytes long.
 Data: <Xd              > 58 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E29BF80140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E29BF862D0, 16 bytes long.
 Data: <0d              > 30 64 F8 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E29BF86430, 992 bytes long.
 Data: <&#208;b      @       > D0 62 F8 9B E2 01 00 00 40 01 F8 9B E2 01 00 00 
{95} normal block at 0x000001E29BF7FC60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E29BF7E950, 16 bytes long.
 Data: <                > 80 E6 F7 9B E2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E29BF7E680, 40 bytes long.
 Data: <P       `       > 50 E9 F7 9B E2 01 00 00 60 FC F7 9B E2 01 00 00 
{70} normal block at 0x000001E29BF7ED60, 16 bytes long.
 Data: <  yb            > 80 EA 79 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E29BF7E900, 16 bytes long.
 Data: <@ yb            > 40 E9 79 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E29BF7F3F0, 16 bytes long.
 Data: < Wvb            > F8 57 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E29BF7EEF0, 16 bytes long.
 Data: <&#216;Wvb            > D8 57 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E29BF7F620, 16 bytes long.
 Data: <P vb            > 50 04 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E29BF7F0D0, 16 bytes long.
 Data: <0 vb            > 30 04 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E29BF7F300, 16 bytes long.
 Data: <  vb            > E0 02 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E29BF7E8B0, 16 bytes long.
 Data: <  vb            > 10 04 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E29BF7F2B0, 16 bytes long.
 Data: <p vb            > 70 04 76 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E29BF7EC70, 16 bytes long.
 Data: < &#192;tb            > 18 C0 74 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra