Task 38688135

Name test_744-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND0042_0
Workunit 31629504
Created 28 Oct 2026, 11:53:10 UTC
Sent 28 Oct 2026, 11:53:14 UTC
Report deadline 2 Nov 2026, 11:53:14 UTC
Received 28 Oct 2026, 14:08:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 45 min 14 sec
CPU time 41 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,607.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.91 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:24:08 (29900): wrapper (7.9.26016): starting
07:24:08 (29900): 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
07:24:10 (29900): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:24:10 (29900): 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\19\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\19\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
08:07:52 (29900): C:/Windows/system32/cmd.exe exited; CPU time 2462.343750
08:07:52 (29900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 61513691 bytes.
Dumping objects ->
{3835483} normal block at 0x000001E3DC0DD3C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000001E3DC0B6360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001E3DC0B6210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x000001E3DC0B6520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000001E3DC0B62F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x000001E3DDCED1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835395} normal block at 0x000001E3DC0B0370, 8 bytes long.
 Data: <  &#175;&#221;&#227;   > 00 00 AF DD E3 01 00 00 
{3833957} normal block at 0x000001E3DC0B0AF0, 8 bytes long.
 Data: <p&#219;	&#220;&#227;   > 70 DB 09 DC E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E3DC0A5740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E3DC0A6850, 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 0x000001E3DC0B7440, 16 bytes long.
 Data: <H{ &#220;&#227;           > 48 7B 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E3DC0B7670, 16 bytes long.
 Data: < { &#220;&#227;           > 20 7B 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3DC0AF190, 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 0x000001E3DC0B6D60, 16 bytes long.
 Data: <&#248;z &#220;&#227;           > F8 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3DC0B7210, 16 bytes long.
 Data: <&#208;z &#220;&#227;           > D0 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3DC0B72B0, 16 bytes long.
 Data: <&#168;z &#220;&#227;           > A8 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3DC0B6B30, 16 bytes long.
 Data: < z &#220;&#227;           > 80 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3DC0B6670, 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 0x000001E3DC0B7580, 16 bytes long.
 Data: <X&#238; &#220;&#227;           > 58 EE 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E3DC0AF2B0, 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 0x000001E3DC0B7620, 16 bytes long.
 Data: <0&#238; &#220;&#227;           > 30 EE 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3DC0B71C0, 16 bytes long.
 Data: < &#238; &#220;&#227;           > 08 EE 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3DC0B7170, 16 bytes long.
 Data: <&#224;&#237; &#220;&#227;           > E0 ED 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3DC0B6AE0, 16 bytes long.
 Data: <&#184;&#237; &#220;&#227;           > B8 ED 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3DC0B76C0, 16 bytes long.
 Data: < &#237; &#220;&#227;           > 90 ED 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3DC0B6EF0, 16 bytes long.
 Data: <h&#237; &#220;&#227;           > 68 ED 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3DC0AF5B0, 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 0x000001E3DC0B7120, 16 bytes long.
 Data: <@&#237; &#220;&#227;           > 40 ED 0A DC E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3DC0AED40, 320 bytes long.
 Data: < q &#220;&#227;   &#176;&#245; &#220;&#227;   > 20 71 0B DC E3 01 00 00 B0 F5 0A DC E3 01 00 00 
{274} normal block at 0x000001E3DC0B6950, 16 bytes long.
 Data: <`z &#220;&#227;           > 60 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E3DC0B7530, 16 bytes long.
 Data: <8z &#220;&#227;           > 38 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E3DC0AF130, 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 0x000001E3DC0B6F90, 16 bytes long.
 Data: < z &#220;&#227;           > 10 7A 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3DC0AF4F0, 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 0x000001E3DC0B7300, 16 bytes long.
 Data: <Xy &#220;&#227;           > 58 79 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3DC0B70D0, 16 bytes long.
 Data: <0y &#220;&#227;           > 30 79 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3DC0B6A90, 16 bytes long.
 Data: < y &#220;&#227;           > 08 79 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E3DC0B6EA0, 16 bytes long.
 Data: <&#224;x &#220;&#227;           > E0 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3DC0B6A40, 16 bytes long.
 Data: <&#184;x &#220;&#227;           > B8 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3DC0B69F0, 16 bytes long.
 Data: < x &#220;&#227;           > 90 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E3DC0B6900, 16 bytes long.
 Data: <&#192;` &#220;&#227;           > C0 60 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3DC0B60C0, 40 bytes long.
 Data: < i &#220;&#227;   &#176;&#209;&#206;&#221;&#227;   > 00 69 0B DC E3 01 00 00 B0 D1 CE DD E3 01 00 00 
{260} normal block at 0x000001E3DC0B6D10, 16 bytes long.
 Data: <px &#220;&#227;           > 70 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3DC0B6F40, 16 bytes long.
 Data: <Hx &#220;&#227;           > 48 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E3DC0AEFB0, 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 0x000001E3DC0B73A0, 16 bytes long.
 Data: < x &#220;&#227;           > 20 78 0B DC E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E3DC0B7820, 992 bytes long.
 Data: <&#160;s &#220;&#227;   &#176;&#239; &#220;&#227;   > A0 73 0B DC E3 01 00 00 B0 EF 0A DC E3 01 00 00 
{92} normal block at 0x000001E3DC0AF670, 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 0x000001E3DC0B0820, 16 bytes long.
 Data: <`&#227;	&#220;&#227;           > 60 E3 09 DC E3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E3DC09E360, 40 bytes long.
 Data: <   &#220;&#227;   p&#246; &#220;&#227;   > 20 08 0B DC E3 01 00 00 70 F6 0A DC E3 01 00 00 
{69} normal block at 0x000001E3DC0B07D0, 16 bytes long.
 Data: < &#234;&#173;`&#246;           > 80 EA AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3DC0B0500, 16 bytes long.
 Data: <@&#233;&#173;`&#246;           > 40 E9 AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3DC0B06E0, 16 bytes long.
 Data: <&#248;W&#170;`&#246;           > F8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3DC0B0D20, 16 bytes long.
 Data: <&#216;W&#170;`&#246;           > D8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3DC0B02D0, 16 bytes long.
 Data: <P &#170;`&#246;           > 50 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3DC0B0CD0, 16 bytes long.
 Data: <0 &#170;`&#246;           > 30 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3DC0B00F0, 16 bytes long.
 Data: <&#224; &#170;`&#246;           > E0 02 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E3DC0B0960, 16 bytes long.
 Data: <  &#170;`&#246;           > 10 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E3DC0B00A0, 16 bytes long.
 Data: <p &#170;`&#246;           > 70 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E3DC0B04B0, 16 bytes long.
 Data: < &#192;&#168;`&#246;           > 18 C0 A8 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra