Task 38669121

Name test_111-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND4126_0
Workunit 31611508
Created 25 Oct 2026, 13:42:35 UTC
Sent 25 Oct 2026, 13:42:39 UTC
Report deadline 30 Oct 2026, 13:42:39 UTC
Received 25 Oct 2026, 15:32:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652619
Run time 1 hours 34 min 22 sec
CPU time 1 hours 30 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.88 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:59:36 (7976): wrapper (7.9.26016): starting
21:59:36 (7976): 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
21:59:40 (7976): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:40 (7976): 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
23:32:14 (7976): C:/Windows/system32/cmd.exe exited; CPU time 5403.578125
23:32:14 (7976): 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: 87815099 bytes.
Dumping objects ->
{3835481} normal block at 0x0000021AC55D37B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000021AC38649C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000021AC38648E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000021AC38646B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000021AC3864800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x0000021AC54FB2D0, 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) : {3835393} normal block at 0x0000021AC385F4F0, 8 bytes long.
 Data: <  *&#197;    > 00 00 2A C5 1A 02 00 00 
{3833953} normal block at 0x0000021AC385FBD0, 8 bytes long.
 Data: <&#176; F&#197;    > B0 00 46 C5 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021AC38602D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021AC3850110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021AC3866230, 16 bytes long.
 Data: < Q&#134;&#195;            > 98 51 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021AC3865F10, 16 bytes long.
 Data: <pQ&#134;&#195;            > 70 51 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021AC385EA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021AC38661E0, 16 bytes long.
 Data: <HQ&#134;&#195;            > 48 51 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AC3865AB0, 16 bytes long.
 Data: < Q&#134;&#195;            > 20 51 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021AC3866050, 16 bytes long.
 Data: <&#248;P&#134;&#195;            > F8 50 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021AC3865EC0, 16 bytes long.
 Data: <&#208;P&#134;&#195;            > D0 50 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021AC3864B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021AC3865F60, 16 bytes long.
 Data: <&#232;&#221;&#133;&#195;            > E8 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021AC385E250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021AC3865FB0, 16 bytes long.
 Data: <&#192;&#221;&#133;&#195;            > C0 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AC3866190, 16 bytes long.
 Data: < &#221;&#133;&#195;            > 98 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AC3865D80, 16 bytes long.
 Data: <p&#221;&#133;&#195;            > 70 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AC3865E20, 16 bytes long.
 Data: <H&#221;&#133;&#195;            > 48 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021AC3865790, 16 bytes long.
 Data: < &#221;&#133;&#195;            > 20 DD 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021AC3866000, 16 bytes long.
 Data: <&#248;&#220;&#133;&#195;            > F8 DC 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021AC385E610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021AC3865C40, 16 bytes long.
 Data: <&#208;&#220;&#133;&#195;            > D0 DC 85 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021AC385DCD0, 320 bytes long.
 Data: <@\&#134;&#195;     &#230;&#133;&#195;    > 40 5C 86 C3 1A 02 00 00 10 E6 85 C3 1A 02 00 00 
{272} normal block at 0x0000021AC3865DD0, 16 bytes long.
 Data: <&#176;P&#134;&#195;            > B0 50 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021AC3865740, 16 bytes long.
 Data: < P&#134;&#195;            > 88 50 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021AC385ED90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021AC3865CE0, 16 bytes long.
 Data: <`P&#134;&#195;            > 60 50 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021AC385E2B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021AC38658D0, 16 bytes long.
 Data: <&#168;O&#134;&#195;            > A8 4F 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AC3865BF0, 16 bytes long.
 Data: < O&#134;&#195;            > 80 4F 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AC3865380, 16 bytes long.
 Data: <XO&#134;&#195;            > 58 4F 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021AC385F770, 16 bytes long.
 Data: <0O&#134;&#195;            > 30 4F 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021AC385F090, 16 bytes long.
 Data: < O&#134;&#195;            > 08 4F 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021AC385F720, 16 bytes long.
 Data: <&#224;N&#134;&#195;            > E0 4E 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021AC385F040, 16 bytes long.
 Data: <`L&#134;&#195;            > 60 4C 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021AC3864C60, 40 bytes long.
 Data: <@&#240;&#133;&#195;    &#208;&#178;O&#197;    > 40 F0 85 C3 1A 02 00 00 D0 B2 4F C5 1A 02 00 00 
{258} normal block at 0x0000021AC385F6D0, 16 bytes long.
 Data: <&#192;N&#134;&#195;            > C0 4E 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021AC385EFA0, 16 bytes long.
 Data: < N&#134;&#195;            > 98 4E 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021AC385E310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021AC385F5E0, 16 bytes long.
 Data: <pN&#134;&#195;            > 70 4E 86 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021AC3864E70, 992 bytes long.
 Data: <&#224;&#245;&#133;&#195;     &#227;&#133;&#195;    > E0 F5 85 C3 1A 02 00 00 10 E3 85 C3 1A 02 00 00 
{90} normal block at 0x0000021AC385E670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021AC385FA40, 16 bytes long.
 Data: <p&#233;&#132;&#195;            > 70 E9 84 C3 1A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021AC384E970, 40 bytes long.
 Data: <@&#250;&#133;&#195;    p&#230;&#133;&#195;    > 40 FA 85 C3 1A 02 00 00 70 E6 85 C3 1A 02 00 00 
{67} normal block at 0x0000021AC385FCC0, 16 bytes long.
 Data: < &#234;&#199;J&#246;           > 80 EA C7 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AC385F9A0, 16 bytes long.
 Data: <@&#233;&#199;J&#246;           > 40 E9 C7 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AC385F630, 16 bytes long.
 Data: <&#248;W&#196;J&#246;           > F8 57 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AC385F180, 16 bytes long.
 Data: <&#216;W&#196;J&#246;           > D8 57 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AC385F9F0, 16 bytes long.
 Data: <P &#196;J&#246;           > 50 04 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AC385FB80, 16 bytes long.
 Data: <0 &#196;J&#246;           > 30 04 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AC385F950, 16 bytes long.
 Data: <&#224; &#196;J&#246;           > E0 02 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021AC385FDB0, 16 bytes long.
 Data: <  &#196;J&#246;           > 10 04 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021AC385F1D0, 16 bytes long.
 Data: <p &#196;J&#246;           > 70 04 C4 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021AC385FC70, 16 bytes long.
 Data: < &#192;&#194;J&#246;           > 18 C0 C2 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra