Task 38658849

Name test_702-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2011_0
Workunit 31602412
Created 24 Oct 2026, 13:04:23 UTC
Sent 24 Oct 2026, 13:11:18 UTC
Report deadline 29 Oct 2026, 13:11:18 UTC
Received 24 Oct 2026, 13:55:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 22 min 20 sec
CPU time 20 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.75 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:34:02 (17492): wrapper (7.9.26016): starting
15:34:02 (17492): 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
15:34:04 (17492): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:34:04 (17492): 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 'D:\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 'D:\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
15:54:31 (17492): C:/Windows/system32/cmd.exe exited; CPU time 1220.562500
15:54:31 (17492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 20313277 bytes.
Dumping objects ->
{3835278} normal block at 0x0000025E97619AB0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000025E975F4AD0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000025E975F49F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x0000025E975F48A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000025E975F4980, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x0000025E992AA680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000025E992BF580, 102 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) : {3835189} normal block at 0x0000025E975EDA10, 8 bytes long.
 Data: <  &#250; ^   > 00 00 FA 98 5E 02 00 00 
{3834567} normal block at 0x0000025E992BF420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833962} normal block at 0x0000025E975ED060, 8 bytes long.
 Data: < &#228;  ^   > 00 E4 1B 99 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025E975F0B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025E975E65C0, 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 0x0000025E975F56A0, 16 bytes long.
 Data: < d_&#151;^           > 88 64 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025E975F5290, 16 bytes long.
 Data: <`d_&#151;^           > 60 64 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E975EEEC0, 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 0x0000025E975F54C0, 16 bytes long.
 Data: <8d_&#151;^           > 38 64 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E975F5740, 16 bytes long.
 Data: < d_&#151;^           > 10 64 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025E975F5600, 16 bytes long.
 Data: <&#232;c_&#151;^           > E8 63 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025E975F5BF0, 16 bytes long.
 Data: <&#192;c_&#151;^           > C0 63 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E975F4590, 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 0x0000025E975F5920, 16 bytes long.
 Data: < &#177;]&#151;^           > 18 B1 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E975EECE0, 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 0x0000025E975F5470, 16 bytes long.
 Data: <&#240;&#176;]&#151;^           > F0 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E975F5DD0, 16 bytes long.
 Data: <&#200;&#176;]&#151;^           > C8 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025E975F5510, 16 bytes long.
 Data: <&#160;&#176;]&#151;^           > A0 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E975F5D80, 16 bytes long.
 Data: <x&#176;]&#151;^           > 78 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025E975F59C0, 16 bytes long.
 Data: <P&#176;]&#151;^           > 50 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025E975F53D0, 16 bytes long.
 Data: <(&#176;]&#151;^           > 28 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E975EF100, 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 0x0000025E975F60A0, 16 bytes long.
 Data: < &#176;]&#151;^           > 00 B0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E975DB000, 320 bytes long.
 Data: <&#160;`_&#151;^    &#241;^&#151;^   > A0 60 5F 97 5E 02 00 00 00 F1 5E 97 5E 02 00 00 
{274} normal block at 0x0000025E975F56F0, 16 bytes long.
 Data: <&#160;c_&#151;^           > A0 63 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E975F5BA0, 16 bytes long.
 Data: <xc_&#151;^           > 78 63 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E975EEB60, 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 0x0000025E975F51A0, 16 bytes long.
 Data: <Pc_&#151;^           > 50 63 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E975EEC80, 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 0x0000025E975F5380, 16 bytes long.
 Data: < b_&#151;^           > 98 62 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025E975F57E0, 16 bytes long.
 Data: <pb_&#151;^           > 70 62 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E975F5330, 16 bytes long.
 Data: <Hb_&#151;^           > 48 62 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025E975F5B50, 16 bytes long.
 Data: < b_&#151;^           > 20 62 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E975F5EC0, 16 bytes long.
 Data: <&#248;a_&#151;^           > F8 61 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025E975F5420, 16 bytes long.
 Data: <&#208;a_&#151;^           > D0 61 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025E975F5C90, 16 bytes long.
 Data: <&#192;G_&#151;^           > C0 47 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E975F47C0, 40 bytes long.
 Data: < \_&#151;^    &#166;* ^   > 90 5C 5F 97 5E 02 00 00 80 A6 2A 99 5E 02 00 00 
{260} normal block at 0x0000025E975F5CE0, 16 bytes long.
 Data: <&#176;a_&#151;^           > B0 61 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025E975F5C40, 16 bytes long.
 Data: < a_&#151;^           > 88 61 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025E975EF580, 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 0x0000025E975F5D30, 16 bytes long.
 Data: <`a_&#151;^           > 60 61 5F 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025E975F6160, 992 bytes long.
 Data: <0]_&#151;^    &#245;^&#151;^   > 30 5D 5F 97 5E 02 00 00 80 F5 5E 97 5E 02 00 00 
{92} normal block at 0x0000025E975EF1C0, 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 0x0000025E975ED9C0, 16 bytes long.
 Data: <&#224;&#224;]&#151;^           > E0 E0 5D 97 5E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025E975DE0E0, 40 bytes long.
 Data: <&#192;&#217;^&#151;^   &#192;&#241;^&#151;^   > C0 D9 5E 97 5E 02 00 00 C0 F1 5E 97 5E 02 00 00 
{69} normal block at 0x0000025E975ED2E0, 16 bytes long.
 Data: < &#234;J&#170;&#246;           > 80 EA 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025E975ED560, 16 bytes long.
 Data: <@&#233;J&#170;&#246;           > 40 E9 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025E975ED420, 16 bytes long.
 Data: <&#248;WG&#170;&#246;           > F8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025E975ED970, 16 bytes long.
 Data: <&#216;WG&#170;&#246;           > D8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025E975ED240, 16 bytes long.
 Data: <P G&#170;&#246;           > 50 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E975ED740, 16 bytes long.
 Data: <0 G&#170;&#246;           > 30 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E975ED1F0, 16 bytes long.
 Data: <&#224; G&#170;&#246;           > E0 02 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E975ED290, 16 bytes long.
 Data: <  G&#170;&#246;           > 10 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E975EDE70, 16 bytes long.
 Data: <p G&#170;&#246;           > 70 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025E975EDBF0, 16 bytes long.
 Data: < &#192;E&#170;&#246;           > 18 C0 45 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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