Task 38687017

Name test_60-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND5548_0
Workunit 31628423
Created 28 Oct 2026, 5:33:58 UTC
Sent 28 Oct 2026, 5:34:02 UTC
Report deadline 2 Nov 2026, 5:34:02 UTC
Received 28 Oct 2026, 5:58:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 23 min 45 sec
CPU time 20 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.70 MB
Peak swap size 11.44 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:35:27 (8908): wrapper (7.9.26016): starting
23:35:27 (8908): 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
23:35:28 (8908): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:35:28 (8908): 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\14\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\14\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
23:58:24 (8908): C:/Windows/system32/cmd.exe exited; CPU time 1211.000000
23:58:24 (8908): 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: 28533331 bytes.
Dumping objects ->
{3835259} normal block at 0x0000015F3114D430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000015F2F3E4CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000015F2F3E4AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x0000015F2F3E4660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000015F2F3E4A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000015F31197E90, 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) : {3835171} normal block at 0x0000015F2F3DE750, 8 bytes long.
 Data: <  &#138;/_   > 00 00 8A 2F 5F 01 00 00 
{3833961} normal block at 0x0000015F2F3DF0B0, 8 bytes long.
 Data: <`&#235;K/_   > 60 EB 4B 2F 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015F2F3E1350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015F2F3D6700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000015F2F3E60E0, 16 bytes long.
 Data: < V>/_           > 88 56 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015F2F3E6680, 16 bytes long.
 Data: <`V>/_           > 60 56 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015F2F3DFF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000015F2F3E5C80, 16 bytes long.
 Data: <8V>/_           > 38 56 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015F2F3E5AA0, 16 bytes long.
 Data: < V>/_           > 10 56 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015F2F3E59B0, 16 bytes long.
 Data: <&#232;U>/_           > E8 55 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015F2F3E6130, 16 bytes long.
 Data: <&#192;U>/_           > C0 55 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015F2F3E4740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000015F2F3E6270, 16 bytes long.
 Data: <&#232; =/_           > E8 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F2F3E00E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000015F2F3E6180, 16 bytes long.
 Data: <&#192; =/_           > C0 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015F2F3E6590, 16 bytes long.
 Data: <  =/_           > 98 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015F2F3E63B0, 16 bytes long.
 Data: <p =/_           > 70 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015F2F3E5A00, 16 bytes long.
 Data: <H =/_           > 48 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015F2F3E5C30, 16 bytes long.
 Data: <  =/_           > 20 8F 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015F2F3E5F50, 16 bytes long.
 Data: <&#248;&#142;=/_           > F8 8E 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F2F3E0500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000015F2F3E5DC0, 16 bytes long.
 Data: <&#208;&#142;=/_           > D0 8E 3D 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015F2F3D8ED0, 320 bytes long.
 Data: <&#192;]>/_     >/_   > C0 5D 3E 2F 5F 01 00 00 00 05 3E 2F 5F 01 00 00 
{276} normal block at 0x0000015F2F3E5CD0, 16 bytes long.
 Data: <&#160;U>/_           > A0 55 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015F2F3E5EB0, 16 bytes long.
 Data: <xU>/_           > 78 55 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015F2F3E0080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000015F2F3E6450, 16 bytes long.
 Data: <PU>/_           > 50 55 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015F2F3E0260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000015F2F3E6360, 16 bytes long.
 Data: < T>/_           > 98 54 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015F2F3E61D0, 16 bytes long.
 Data: <pT>/_           > 70 54 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015F2F3E64A0, 16 bytes long.
 Data: <HT>/_           > 48 54 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015F2F3E5FA0, 16 bytes long.
 Data: < T>/_           > 20 54 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015F2F3E5960, 16 bytes long.
 Data: <&#248;S>/_           > F8 53 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015F2F3DE700, 16 bytes long.
 Data: <&#208;S>/_           > D0 53 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F2F3DE6B0, 16 bytes long.
 Data: <pI>/_           > 70 49 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015F2F3E4970, 40 bytes long.
 Data: <&#176;&#230;=/_    ~ 1_   > B0 E6 3D 2F 5F 01 00 00 90 7E 19 31 5F 01 00 00 
{262} normal block at 0x0000015F2F3DF5B0, 16 bytes long.
 Data: <&#176;S>/_           > B0 53 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015F2F3DF330, 16 bytes long.
 Data: < S>/_           > 88 53 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015F2F3E04A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000015F2F3DF1F0, 16 bytes long.
 Data: <`S>/_           > 60 53 3E 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015F2F3E5360, 992 bytes long.
 Data: <&#240;&#241;=/_   &#160; >/_   > F0 F1 3D 2F 5F 01 00 00 A0 04 3E 2F 5F 01 00 00 
{94} normal block at 0x0000015F2F3DF840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000015F2F3DEA70, 16 bytes long.
 Data: <&#176;&#238;</_           > B0 EE 3C 2F 5F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015F2F3CEEB0, 40 bytes long.
 Data: <p&#234;=/_   @&#248;=/_   > 70 EA 3D 2F 5F 01 00 00 40 F8 3D 2F 5F 01 00 00 
{71} normal block at 0x0000015F2F3DED90, 16 bytes long.
 Data: < &#234;'s&#247;           > 80 EA 27 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015F2F3DE930, 16 bytes long.
 Data: <@&#233;'s&#247;           > 40 E9 27 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015F2F3DEC50, 16 bytes long.
 Data: <&#248;W$s&#247;           > F8 57 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015F2F3DF240, 16 bytes long.
 Data: <&#216;W$s&#247;           > D8 57 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015F2F3DF600, 16 bytes long.
 Data: <P $s&#247;           > 50 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F2F3DED40, 16 bytes long.
 Data: <0 $s&#247;           > 30 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015F2F3DE890, 16 bytes long.
 Data: <&#224; $s&#247;           > E0 02 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015F2F3DF3D0, 16 bytes long.
 Data: <  $s&#247;           > 10 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015F2F3DE840, 16 bytes long.
 Data: <p $s&#247;           > 70 04 24 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015F2F3DEDE0, 16 bytes long.
 Data: < &#192;"s&#247;           > 18 C0 22 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra