Task 38700001

Name test_474-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND8718_0
Workunit 31640340
Created 6 Nov 2026, 13:01:07 UTC
Sent 6 Nov 2026, 13:01:13 UTC
Report deadline 11 Nov 2026, 13:01:13 UTC
Received 6 Nov 2026, 19:34:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617107
Run time 6 hours 31 min 1 sec
CPU time 4 hours 35 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,352.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 848.13 MB
Peak swap size 8.42 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:06:04 (15540): wrapper (7.9.26016): starting
08:06:04 (15540): 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
08:06:06 (15540): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:06:06 (15540): 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\15\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\15\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
14:33:22 (15540): C:/Windows/system32/cmd.exe exited; CPU time 16559.671875
14:33:22 (15540): 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: 425046139 bytes.
Dumping objects ->
{3835487} normal block at 0x000001D6F697C2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001D6F697D1B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x000001D6F697CF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x000001D6F4BD4720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x000001D6F4BD4560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x000001D6F69C56E0, 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) : {3835399} normal block at 0x000001D6F4BCFA90, 8 bytes long.
 Data: <  &#183;&#244;&#214;   > 00 00 B7 F4 D6 01 00 00 
{3833959} normal block at 0x000001D6F4BCF9F0, 8 bytes long.
 Data: <&#192;=&#189;&#244;&#214;   > C0 3D BD F4 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D6F4BC6090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D6F4BC7280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D6F4BD5DB0, 16 bytes long.
 Data: <HT&#189;&#244;&#214;           > 48 54 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6F4BD5C70, 16 bytes long.
 Data: < T&#189;&#244;&#214;           > 20 54 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6F4BD1240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D6F4BD56D0, 16 bytes long.
 Data: <&#248;S&#189;&#244;&#214;           > F8 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6F4BD6490, 16 bytes long.
 Data: <&#208;S&#189;&#244;&#214;           > D0 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6F4BD6260, 16 bytes long.
 Data: <&#168;S&#189;&#244;&#214;           > A8 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6F4BD5D60, 16 bytes long.
 Data: < S&#189;&#244;&#214;           > 80 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6F4BD4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D6F4BD5A40, 16 bytes long.
 Data: <(&#245;&#188;&#244;&#214;           > 28 F5 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6F4BD0640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D6F4BD5680, 16 bytes long.
 Data: < &#245;&#188;&#244;&#214;           > 00 F5 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D6F4BD6300, 16 bytes long.
 Data: <&#216;&#244;&#188;&#244;&#214;           > D8 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6F4BD61C0, 16 bytes long.
 Data: <&#176;&#244;&#188;&#244;&#214;           > B0 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6F4BD5F90, 16 bytes long.
 Data: < &#244;&#188;&#244;&#214;           > 88 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6F4BD6170, 16 bytes long.
 Data: <`&#244;&#188;&#244;&#214;           > 60 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6F4BD5A90, 16 bytes long.
 Data: <8&#244;&#188;&#244;&#214;           > 38 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6F4BD0EE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D6F4BD5C20, 16 bytes long.
 Data: < &#244;&#188;&#244;&#214;           > 10 F4 BC F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6F4BCF410, 320 bytes long.
 Data: < \&#189;&#244;&#214;   &#224; &#189;&#244;&#214;   > 20 5C BD F4 D6 01 00 00 E0 0E BD F4 D6 01 00 00 
{275} normal block at 0x000001D6F4BD6120, 16 bytes long.
 Data: <`S&#189;&#244;&#214;           > 60 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6F4BD5630, 16 bytes long.
 Data: <8S&#189;&#244;&#214;           > 38 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6F4BD1540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D6F4BD60D0, 16 bytes long.
 Data: < S&#189;&#244;&#214;           > 10 53 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6F4BD0E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D6F4BD5BD0, 16 bytes long.
 Data: <XR&#189;&#244;&#214;           > 58 52 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6F4BD6210, 16 bytes long.
 Data: <0R&#189;&#244;&#214;           > 30 52 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6F4BD6350, 16 bytes long.
 Data: < R&#189;&#244;&#214;           > 08 52 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6F4BD63F0, 16 bytes long.
 Data: <&#224;Q&#189;&#244;&#214;           > E0 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6F4BD6030, 16 bytes long.
 Data: <&#184;Q&#189;&#244;&#214;           > B8 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6F4BCFF90, 16 bytes long.
 Data: < Q&#189;&#244;&#214;           > 90 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6F4BCFE00, 16 bytes long.
 Data: <&#192;I&#189;&#244;&#214;           > C0 49 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6F4BD49C0, 40 bytes long.
 Data: < &#254;&#188;&#244;&#214;   &#224;V&#156;&#246;&#214;   > 00 FE BC F4 D6 01 00 00 E0 56 9C F6 D6 01 00 00 
{261} normal block at 0x000001D6F4BCFD60, 16 bytes long.
 Data: <pQ&#189;&#244;&#214;           > 70 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6F4BCF770, 16 bytes long.
 Data: <HQ&#189;&#244;&#214;           > 48 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6F4BD1360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D6F4BCF6D0, 16 bytes long.
 Data: < Q&#189;&#244;&#214;           > 20 51 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D6F4BD5120, 992 bytes long.
 Data: <&#208;&#246;&#188;&#244;&#214;   ` &#189;&#244;&#214;   > D0 F6 BC F4 D6 01 00 00 60 13 BD F4 D6 01 00 00 
{93} normal block at 0x000001D6F4BD0E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D6F4BCF7C0, 16 bytes long.
 Data: <pH&#189;&#244;&#214;           > 70 48 BD F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D6F4BD4870, 40 bytes long.
 Data: <&#192;&#247;&#188;&#244;&#214;     &#189;&#244;&#214;   > C0 F7 BC F4 D6 01 00 00 80 0E BD F4 D6 01 00 00 
{70} normal block at 0x000001D6F4BCF900, 16 bytes long.
 Data: < &#234;&#247; &#246;           > 80 EA F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D6F4BD0260, 16 bytes long.
 Data: <@&#233;&#247; &#246;           > 40 E9 F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6F4BD0170, 16 bytes long.
 Data: <&#248;W&#244; &#246;           > F8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6F4BCFBD0, 16 bytes long.
 Data: <&#216;W&#244; &#246;           > D8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6F4BCF860, 16 bytes long.
 Data: <P &#244; &#246;           > 50 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6F4BCFA40, 16 bytes long.
 Data: <0 &#244; &#246;           > 30 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6F4BCFC70, 16 bytes long.
 Data: <&#224; &#244; &#246;           > E0 02 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6F4BCFEF0, 16 bytes long.
 Data: <  &#244; &#246;           > 10 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6F4BCF810, 16 bytes long.
 Data: <p &#244; &#246;           > 70 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6F4BCFE50, 16 bytes long.
 Data: < &#192;&#242; &#246;           > 18 C0 F2 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra