Task 38650762

Name test_462-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND6397_0
Workunit 31595241
Created 24 Oct 2026, 0:10:25 UTC
Sent 24 Oct 2026, 0:24:52 UTC
Report deadline 29 Oct 2026, 0:24:52 UTC
Received 24 Oct 2026, 7:23:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643201
Run time 17 min 59 sec
CPU time 17 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,192.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.13 MB
Peak swap size 5.46 GB
Peak disk usage 1.47 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:13:06 (34424): wrapper (7.9.26016): starting
05:13:06 (34424): 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
05:13:07 (34424): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:13:07 (34424): 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
09:22:00 (34424): C:/Windows/system32/cmd.exe exited; CPU time 1079.390625
09:22:00 (34424): 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: 255762617 bytes.
Dumping objects ->
{3835256} normal block at 0x0000028421ABCEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002841FEE4990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002841FEE4920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000002841FEE48B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002841FEE47D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000028421B0AA70, 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) : {3835168} normal block at 0x000002841FEDF850, 8 bytes long.
 Data: <    &#132;   > 00 00 1F 20 84 02 00 00 
{3833957} normal block at 0x000002841FEDF7B0, 8 bytes long.
 Data: <&#160;I&#171;!&#132;   > A0 49 AB 21 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002841FED5F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002841FED7520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002841FEE51F0, 16 bytes long.
 Data: <Hc&#238; &#132;           > 48 63 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002841FEE5880, 16 bytes long.
 Data: < c&#238; &#132;           > 20 63 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002841FEE0570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002841FEE51A0, 16 bytes long.
 Data: <&#248;b&#238; &#132;           > F8 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002841FEE5830, 16 bytes long.
 Data: <&#208;b&#238; &#132;           > D0 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002841FEE5BF0, 16 bytes long.
 Data: <&#168;b&#238; &#132;           > A8 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002841FEE5FB0, 16 bytes long.
 Data: < b&#238; &#132;           > 80 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002841FEE4450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002841FEE58D0, 16 bytes long.
 Data: < &#238;&#236; &#132;           > 98 EE EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002841FEE1350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002841FEE5F60, 16 bytes long.
 Data: <p&#238;&#236; &#132;           > 70 EE EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002841FEE5E70, 16 bytes long.
 Data: <H&#238;&#236; &#132;           > 48 EE EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002841FEE57E0, 16 bytes long.
 Data: < &#238;&#236; &#132;           > 20 EE EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002841FEE5150, 16 bytes long.
 Data: <&#248;&#237;&#236; &#132;           > F8 ED EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002841FEE5740, 16 bytes long.
 Data: <&#208;&#237;&#236; &#132;           > D0 ED EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002841FEE56F0, 16 bytes long.
 Data: <&#168;&#237;&#236; &#132;           > A8 ED EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002841FEE10B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002841FEE5650, 16 bytes long.
 Data: < &#237;&#236; &#132;           > 80 ED EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002841FECED80, 320 bytes long.
 Data: <PV&#238; &#132;   &#176; &#238; &#132;   > 50 56 EE 1F 84 02 00 00 B0 10 EE 1F 84 02 00 00 
{274} normal block at 0x000002841FEE5B00, 16 bytes long.
 Data: <`b&#238; &#132;           > 60 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002841FEE53D0, 16 bytes long.
 Data: <8b&#238; &#132;           > 38 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002841FEE08D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002841FEE5290, 16 bytes long.
 Data: < b&#238; &#132;           > 10 62 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002841FEE1050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002841FEE5790, 16 bytes long.
 Data: <Xa&#238; &#132;           > 58 61 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002841FEE5C90, 16 bytes long.
 Data: <0a&#238; &#132;           > 30 61 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002841FEE5BA0, 16 bytes long.
 Data: < a&#238; &#132;           > 08 61 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002841FEE5E20, 16 bytes long.
 Data: <&#224;`&#238; &#132;           > E0 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002841FEE55B0, 16 bytes long.
 Data: <&#184;`&#238; &#132;           > B8 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002841FEE5F10, 16 bytes long.
 Data: < `&#238; &#132;           > 90 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002841FEE5100, 16 bytes long.
 Data: <&#224;J&#238; &#132;           > E0 4A EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002841FEE4AE0, 40 bytes long.
 Data: < Q&#238; &#132;   p&#170;&#176;!&#132;   > 00 51 EE 1F 84 02 00 00 70 AA B0 21 84 02 00 00 
{260} normal block at 0x000002841FEE5240, 16 bytes long.
 Data: <p`&#238; &#132;           > 70 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002841FEE5EC0, 16 bytes long.
 Data: <H`&#238; &#132;           > 48 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002841FEE0B70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002841FEE5D30, 16 bytes long.
 Data: < `&#238; &#132;           > 20 60 EE 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002841FEE6020, 992 bytes long.
 Data: <0]&#238; &#132;   p &#238; &#132;   > 30 5D EE 1F 84 02 00 00 70 0B EE 1F 84 02 00 00 
{92} normal block at 0x000002841FEE0510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002841FEDF5D0, 16 bytes long.
 Data: <&#160;&#227;&#236; &#132;           > A0 E3 EC 1F 84 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002841FECE3A0, 40 bytes long.
 Data: <&#208;&#245;&#237; &#132;     &#238; &#132;   > D0 F5 ED 1F 84 02 00 00 10 05 EE 1F 84 02 00 00 
{69} normal block at 0x000002841FEDF530, 16 bytes long.
 Data: < &#234;0&#185;&#247;           > 80 EA 30 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002841FEDF440, 16 bytes long.
 Data: <@&#233;0&#185;&#247;           > 40 E9 30 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002841FEDF760, 16 bytes long.
 Data: <&#248;W-&#185;&#247;           > F8 57 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002841FEDFE90, 16 bytes long.
 Data: <&#216;W-&#185;&#247;           > D8 57 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002841FEDFB70, 16 bytes long.
 Data: <P -&#185;&#247;           > 50 04 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002841FEDFCB0, 16 bytes long.
 Data: <0 -&#185;&#247;           > 30 04 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002841FEE0250, 16 bytes long.
 Data: <&#224; -&#185;&#247;           > E0 02 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002841FEDF4E0, 16 bytes long.
 Data: <  -&#185;&#247;           > 10 04 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002841FEDFA30, 16 bytes long.
 Data: <p -&#185;&#247;           > 70 04 2D B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002841FEDFF30, 16 bytes long.
 Data: < &#192;+&#185;&#247;           > 18 C0 2B B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra