Task 38681769

Name test_711-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2206_0
Workunit 31623420
Created 27 Oct 2026, 5:15:55 UTC
Sent 27 Oct 2026, 5:15:58 UTC
Report deadline 1 Nov 2026, 5:15:58 UTC
Received 27 Oct 2026, 8:08:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654590
Run time 1 hours 9 min 40 sec
CPU time 1 hours 3 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.68 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:00:07 (3060): wrapper (7.9.26016): starting
00:00:07 (3060): 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
00:00:13 (3060): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:00:13 (3060): 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
01:08:11 (3060): C:/Windows/system32/cmd.exe exited; CPU time 3789.281250
01:08:11 (3060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 63988391 bytes.
Dumping objects ->
{3835449} normal block at 0x000001FED8BB97A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001FED8B94120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001FED8B94270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x000001FED8B94200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000001FED8B94430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x000001FEDA89BDC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001FED8BEC620, 140 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) : {3835360} normal block at 0x000001FED8B8EBC0, 8 bytes long.
 Data: <   &#217;&#254;   > 00 00 1B D9 FE 01 00 00 
{3834646} normal block at 0x000001FED8BEC480, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001FED8B8EAD0, 8 bytes long.
 Data: < &#230;&#198;&#216;&#254;   > 00 E6 C6 D8 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FED8B904E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FED8B85340, 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 0x000001FED8B95430, 16 bytes long.
 Data: < K&#185;&#216;&#254;           > 18 4B B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FED8B95A70, 16 bytes long.
 Data: <&#240;J&#185;&#216;&#254;           > F0 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FED8B8E600, 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 0x000001FED8B95200, 16 bytes long.
 Data: <&#200;J&#185;&#216;&#254;           > C8 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FED8B94C60, 16 bytes long.
 Data: <&#160;J&#185;&#216;&#254;           > A0 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FED8B95250, 16 bytes long.
 Data: <xJ&#185;&#216;&#254;           > 78 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FED8B95AC0, 16 bytes long.
 Data: <PJ&#185;&#216;&#254;           > 50 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FED8B944A0, 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 0x000001FED8B95B10, 16 bytes long.
 Data: < &#133;&#184;&#216;&#254;           > 08 85 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FED8B8E840, 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 0x000001FED8B957A0, 16 bytes long.
 Data: <&#224;&#132;&#184;&#216;&#254;           > E0 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FED8B95930, 16 bytes long.
 Data: <&#184;&#132;&#184;&#216;&#254;           > B8 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FED8B94E90, 16 bytes long.
 Data: < &#132;&#184;&#216;&#254;           > 90 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FED8B95750, 16 bytes long.
 Data: <h&#132;&#184;&#216;&#254;           > 68 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FED8B950C0, 16 bytes long.
 Data: <@&#132;&#184;&#216;&#254;           > 40 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FED8B95700, 16 bytes long.
 Data: < &#132;&#184;&#216;&#254;           > 18 84 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FED8B8DF40, 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 0x000001FED8B94FD0, 16 bytes long.
 Data: <&#240;&#131;&#184;&#216;&#254;           > F0 83 B8 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FED8B883F0, 320 bytes long.
 Data: <&#208;O&#185;&#216;&#254;   @&#223;&#184;&#216;&#254;   > D0 4F B9 D8 FE 01 00 00 40 DF B8 D8 FE 01 00 00 
{272} normal block at 0x000001FED8B956B0, 16 bytes long.
 Data: <0J&#185;&#216;&#254;           > 30 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FED8B958E0, 16 bytes long.
 Data: < J&#185;&#216;&#254;           > 08 4A B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FED8B8E4E0, 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 0x000001FED8B95890, 16 bytes long.
 Data: <&#224;I&#185;&#216;&#254;           > E0 49 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FED8B8E7E0, 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 0x000001FED8B957F0, 16 bytes long.
 Data: <(I&#185;&#216;&#254;           > 28 49 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FED8B95660, 16 bytes long.
 Data: < I&#185;&#216;&#254;           > 00 49 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FED8B94D50, 16 bytes long.
 Data: <&#216;H&#185;&#216;&#254;           > D8 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FED8B8F570, 16 bytes long.
 Data: <&#176;H&#185;&#216;&#254;           > B0 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FED8B8EEE0, 16 bytes long.
 Data: < H&#185;&#216;&#254;           > 88 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FED8B8F4D0, 16 bytes long.
 Data: <`H&#185;&#216;&#254;           > 60 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FED8B8EDF0, 16 bytes long.
 Data: < E&#185;&#216;&#254;           > 10 45 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FED8B94510, 40 bytes long.
 Data: <&#240;&#237;&#184;&#216;&#254;   &#192;&#189;&#137;&#218;&#254;   > F0 ED B8 D8 FE 01 00 00 C0 BD 89 DA FE 01 00 00 
{258} normal block at 0x000001FED8B8F250, 16 bytes long.
 Data: <@H&#185;&#216;&#254;           > 40 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FED8B8ED00, 16 bytes long.
 Data: < H&#185;&#216;&#254;           > 18 48 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FED8B8E2A0, 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 0x000001FED8B8F020, 16 bytes long.
 Data: <&#240;G&#185;&#216;&#254;           > F0 47 B9 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FED8B947F0, 992 bytes long.
 Data: < &#240;&#184;&#216;&#254;   &#160;&#226;&#184;&#216;&#254;   > 20 F0 B8 D8 FE 01 00 00 A0 E2 B8 D8 FE 01 00 00 
{90} normal block at 0x000001FED8B8E9C0, 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 0x000001FED8B8F3E0, 16 bytes long.
 Data: <&#160;&#198;&#183;&#216;&#254;           > A0 C6 B7 D8 FE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001FED8B7C6A0, 40 bytes long.
 Data: <&#224;&#243;&#184;&#216;&#254;   &#192;&#233;&#184;&#216;&#254;   > E0 F3 B8 D8 FE 01 00 00 C0 E9 B8 D8 FE 01 00 00 
{67} normal block at 0x000001FED8B8EE40, 16 bytes long.
 Data: < &#234;&#148;R&#247;           > 80 EA 94 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FED8B8F700, 16 bytes long.
 Data: <@&#233;&#148;R&#247;           > 40 E9 94 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FED8B8F750, 16 bytes long.
 Data: <&#248;W&#145;R&#247;           > F8 57 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FED8B8F6B0, 16 bytes long.
 Data: <&#216;W&#145;R&#247;           > D8 57 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FED8B8F200, 16 bytes long.
 Data: <P &#145;R&#247;           > 50 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FED8B8EB20, 16 bytes long.
 Data: <0 &#145;R&#247;           > 30 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FED8B8F5C0, 16 bytes long.
 Data: <&#224; &#145;R&#247;           > E0 02 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FED8B8F7F0, 16 bytes long.
 Data: <  &#145;R&#247;           > 10 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FED8B8F390, 16 bytes long.
 Data: <p &#145;R&#247;           > 70 04 91 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FED8B8F160, 16 bytes long.
 Data: < &#192; R&#247;           > 18 C0 8F 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra