Task 38677010

Name test_548-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND2909_0
Workunit 31618897
Created 26 Oct 2026, 12:58:41 UTC
Sent 26 Oct 2026, 12:58:44 UTC
Report deadline 31 Oct 2026, 12:58:44 UTC
Received 26 Oct 2026, 13:35:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 36 min 24 sec
CPU time 33 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.34 MB
Peak swap size 9.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:00:01 (58144): wrapper (7.9.26016): starting
14:00:01 (58144): 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
14:00:02 (58144): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:02 (58144): 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
14:35:18 (58144): C:/Windows/system32/cmd.exe exited; CPU time 2003.250000
14:35:18 (58144): 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: 55051817 bytes.
Dumping objects ->
{3835228} normal block at 0x000002027F36F3D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002027F36F600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002027F36F670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000002027F36EE20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002027F36F4B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000002027F36B3C0, 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) : {3835140} normal block at 0x000002027E9506E0, 8 bytes long.
 Data: <  &#146;~    > 00 00 92 7E 02 02 00 00 
{3833987} normal block at 0x000002027E950BE0, 8 bytes long.
 Data: <Pu:     > 50 75 3A 7F 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000002027E949D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000002027E941000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000002027E958E70, 16 bytes long.
 Data: <8&#148;&#149;~            > 38 94 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002027E958560, 16 bytes long.
 Data: < &#148;&#149;~            > 10 94 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002027E951630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000002027E958C90, 16 bytes long.
 Data: <&#232;&#147;&#149;~            > E8 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002027E958330, 16 bytes long.
 Data: <&#192;&#147;&#149;~            > C0 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002027E9583D0, 16 bytes long.
 Data: < &#147;&#149;~            > 98 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002027E9582E0, 16 bytes long.
 Data: <p&#147;&#149;~            > 70 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002027E956650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000002027E958D30, 16 bytes long.
 Data: <&#216; &#148;~            > D8 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002027E951DB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000002027E958F60, 16 bytes long.
 Data: <&#176; &#148;~            > B0 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002027E9588D0, 16 bytes long.
 Data: <  &#148;~            > 88 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002027E958380, 16 bytes long.
 Data: <` &#148;~            > 60 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002027E958240, 16 bytes long.
 Data: <8 &#148;~            > 38 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002027E9581F0, 16 bytes long.
 Data: <  &#148;~            > 10 17 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002027E958970, 16 bytes long.
 Data: <&#232; &#148;~            > E8 16 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002027E9515D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000002027E958E20, 16 bytes long.
 Data: <&#192; &#148;~            > C0 16 94 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002027E9416C0, 320 bytes long.
 Data: < &#142;&#149;~    &#208; &#149;~    > 20 8E 95 7E 02 02 00 00 D0 15 95 7E 02 02 00 00 
{289} normal block at 0x000002027E958510, 16 bytes long.
 Data: <P&#147;&#149;~            > 50 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002027E958600, 16 bytes long.
 Data: <(&#147;&#149;~            > 28 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002027E9517B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000002027E9590A0, 16 bytes long.
 Data: < &#147;&#149;~            > 00 93 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002027E951570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000002027E958DD0, 16 bytes long.
 Data: <H&#146;&#149;~            > 48 92 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002027E9584C0, 16 bytes long.
 Data: < &#146;&#149;~            > 20 92 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002027E958C40, 16 bytes long.
 Data: <&#248;&#145;&#149;~            > F8 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002027E959000, 16 bytes long.
 Data: <&#208;&#145;&#149;~            > D0 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002027E958D80, 16 bytes long.
 Data: <&#168;&#145;&#149;~            > A8 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002027E959050, 16 bytes long.
 Data: < &#145;&#149;~            > 80 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002027E958740, 16 bytes long.
 Data: <&#176;c&#149;~            > B0 63 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002027E9563B0, 40 bytes long.
 Data: <@&#135;&#149;~    &#192;&#179;6     > 40 87 95 7E 02 02 00 00 C0 B3 36 7F 02 02 00 00 
{275} normal block at 0x000002027E958470, 16 bytes long.
 Data: <`&#145;&#149;~            > 60 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002027E958150, 16 bytes long.
 Data: <8&#145;&#149;~            > 38 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002027E951750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000002027E958420, 16 bytes long.
 Data: < &#145;&#149;~            > 10 91 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002027E959110, 992 bytes long.
 Data: < &#132;&#149;~    P &#149;~    > 20 84 95 7E 02 02 00 00 50 17 95 7E 02 02 00 00 
{107} normal block at 0x000002027E951390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000002027E950550, 16 bytes long.
 Data: < d&#149;~            > 90 64 95 7E 02 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002027E956490, 40 bytes long.
 Data: <P &#149;~      &#149;~    > 50 05 95 7E 02 02 00 00 90 13 95 7E 02 02 00 00 
{84} normal block at 0x000002027E950500, 16 bytes long.
 Data: < &#234;&#175;&#175;&#247;           > 80 EA AF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002027E950410, 16 bytes long.
 Data: <@&#233;&#175;&#175;&#247;           > 40 E9 AF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002027E950690, 16 bytes long.
 Data: <&#248;W&#172;&#175;&#247;           > F8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002027E950B90, 16 bytes long.
 Data: <&#216;W&#172;&#175;&#247;           > D8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002027E950C30, 16 bytes long.
 Data: <P &#172;&#175;&#247;           > 50 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002027E950910, 16 bytes long.
 Data: <0 &#172;&#175;&#247;           > 30 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002027E950EB0, 16 bytes long.
 Data: <&#224; &#172;&#175;&#247;           > E0 02 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002027E9502D0, 16 bytes long.
 Data: <  &#172;&#175;&#247;           > 10 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002027E9504B0, 16 bytes long.
 Data: <p &#172;&#175;&#247;           > 70 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002027E950F00, 16 bytes long.
 Data: < &#192;&#170;&#175;&#247;           > 18 C0 AA AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra