Task 38681914

Name test_454-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND9391_0
Workunit 31623556
Created 27 Oct 2026, 5:51:54 UTC
Sent 27 Oct 2026, 5:51:58 UTC
Report deadline 1 Nov 2026, 5:51:58 UTC
Received 27 Oct 2026, 6:44:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651312
Run time 16 min 59 sec
CPU time 15 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.29 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:27:35 (58364): wrapper (7.9.26016): starting
01:27:35 (58364): 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
01:27:36 (58364): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:27:36 (58364): 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
01:44:18 (58364): C:/Windows/system32/cmd.exe exited; CPU time 948.046875
01:44:18 (58364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 21587705 bytes.
Dumping objects ->
{3835289} normal block at 0x000001783E5A4760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001783E5A4680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001783E5A4610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835256} normal block at 0x000001783E5A45A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001783E5A4990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835214} normal block at 0x00000178402C8A60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001783E5FD1C0, 135 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) : {3835200} normal block at 0x000001783E59FF00, 8 bytes long.
 Data: <  T>x   > 00 00 54 3E 78 01 00 00 
{3834577} normal block at 0x000001783E5FD0F0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001783E59F870, 8 bytes long.
 Data: < J'@x   > 10 4A 27 40 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001783E5A0600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001783E595C10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001783E5A5870, 16 bytes long.
 Data: <&#200;RZ>x           > C8 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001783E5A5B40, 16 bytes long.
 Data: <&#160;RZ>x           > A0 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001783E59EF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001783E5A5A00, 16 bytes long.
 Data: <xRZ>x           > 78 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001783E5A5CD0, 16 bytes long.
 Data: <PRZ>x           > 50 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001783E5A5C80, 16 bytes long.
 Data: <(RZ>x           > 28 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001783E5A59B0, 16 bytes long.
 Data: < RZ>x           > 00 52 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001783E5A46F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001783E5A6130, 16 bytes long.
 Data: < &#142;Y>x           > 88 8E 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001783E59F3A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001783E5A6360, 16 bytes long.
 Data: <`&#142;Y>x           > 60 8E 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001783E5A5550, 16 bytes long.
 Data: <8&#142;Y>x           > 38 8E 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001783E5A5F00, 16 bytes long.
 Data: < &#142;Y>x           > 10 8E 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001783E5A5820, 16 bytes long.
 Data: <&#232; Y>x           > E8 8D 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001783E5A5500, 16 bytes long.
 Data: <&#192; Y>x           > C0 8D 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001783E5A5E10, 16 bytes long.
 Data: <  Y>x           > 98 8D 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001783E59F040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001783E5A5DC0, 16 bytes long.
 Data: <p Y>x           > 70 8D 59 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001783E598D70, 320 bytes long.
 Data: <&#192;]Z>x   @&#240;Y>x   > C0 5D 5A 3E 78 01 00 00 40 F0 59 3E 78 01 00 00 
{273} normal block at 0x000001783E5A5D70, 16 bytes long.
 Data: <&#224;QZ>x           > E0 51 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001783E5A57D0, 16 bytes long.
 Data: <&#184;QZ>x           > B8 51 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001783E59ECE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001783E5A5EB0, 16 bytes long.
 Data: < QZ>x           > 90 51 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001783E59EAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001783E5A61D0, 16 bytes long.
 Data: <&#216;PZ>x           > D8 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001783E5A5780, 16 bytes long.
 Data: <&#176;PZ>x           > B0 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001783E5A5AF0, 16 bytes long.
 Data: < PZ>x           > 88 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001783E5A6090, 16 bytes long.
 Data: <`PZ>x           > 60 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001783E59F910, 16 bytes long.
 Data: <8PZ>x           > 38 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001783E59F730, 16 bytes long.
 Data: < PZ>x           > 10 50 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001783E59F9B0, 16 bytes long.
 Data: < JZ>x           > 00 4A 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001783E5A4A00, 40 bytes long.
 Data: <&#176;&#249;Y>x   `&#138;,@x   > B0 F9 59 3E 78 01 00 00 60 8A 2C 40 78 01 00 00 
{259} normal block at 0x000001783E5A03B0, 16 bytes long.
 Data: <&#240;OZ>x           > F0 4F 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001783E5A0310, 16 bytes long.
 Data: <&#200;OZ>x           > C8 4F 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001783E59E800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001783E59FF50, 16 bytes long.
 Data: <&#160;OZ>x           > A0 4F 5A 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001783E5A4FA0, 992 bytes long.
 Data: <P&#255;Y>x    &#232;Y>x   > 50 FF 59 3E 78 01 00 00 00 E8 59 3E 78 01 00 00 
{91} normal block at 0x000001783E59F1C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001783E5A0090, 16 bytes long.
 Data: <@&#211;X>x           > 40 D3 58 3E 78 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001783E58D340, 40 bytes long.
 Data: <  Z>x   &#192;&#241;Y>x   > 90 00 5A 3E 78 01 00 00 C0 F1 59 3E 78 01 00 00 
{68} normal block at 0x000001783E59FC80, 16 bytes long.
 Data: < &#234;&#140; &#247;           > 80 EA 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001783E59FC30, 16 bytes long.
 Data: <@&#233;&#140; &#247;           > 40 E9 8C 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001783E59FA50, 16 bytes long.
 Data: <&#248;W&#137; &#247;           > F8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001783E59FAA0, 16 bytes long.
 Data: <&#216;W&#137; &#247;           > D8 57 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001783E59F820, 16 bytes long.
 Data: <P &#137; &#247;           > 50 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001783E59F500, 16 bytes long.
 Data: <0 &#137; &#247;           > 30 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001783E59FB90, 16 bytes long.
 Data: <&#224; &#137; &#247;           > E0 02 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001783E59FD70, 16 bytes long.
 Data: <  &#137; &#247;           > 10 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001783E59FFF0, 16 bytes long.
 Data: <p &#137; &#247;           > 70 04 89 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001783E5A0040, 16 bytes long.
 Data: < &#192;&#135; &#247;           > 18 C0 87 81 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra