Task 38688136

Name test_644-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND2666_0
Workunit 31629505
Created 28 Oct 2026, 11:53:10 UTC
Sent 28 Oct 2026, 11:53:14 UTC
Report deadline 2 Nov 2026, 11:53:14 UTC
Received 28 Oct 2026, 14:53:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 44 min 42 sec
CPU time 41 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,607.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.37 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:09:43 (28132): wrapper (7.9.26016): starting
08:09:43 (28132): 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
08:09:45 (28132): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:09:45 (28132): 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\19\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\19\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
08:52:56 (28132): C:/Windows/system32/cmd.exe exited; CPU time 2463.265625
08:52:56 (28132): 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: 60769281 bytes.
Dumping objects ->
{3835483} normal block at 0x0000012C3FB8D0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000012C3DE74BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000012C3DE74CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x0000012C3DE74AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x0000012C3DE74890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x0000012C3FBD8380, 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) : {3835395} normal block at 0x0000012C3DE70CC0, 8 bytes long.
 Data: <  '>,   > 00 00 27 3E 2C 01 00 00 
{3833957} normal block at 0x0000012C3DE71490, 8 bytes long.
 Data: <&#192;&#214;&#190;?,   > C0 D6 BE 3F 2C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012C3DE66240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012C3DE67C30, 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 0x0000012C3DE75CF0, 16 bytes long.
 Data: < g&#231;=,           > 18 67 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012C3DE758E0, 16 bytes long.
 Data: <&#240;f&#231;=,           > F0 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012C3DE6F8F0, 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 0x0000012C3DE75A70, 16 bytes long.
 Data: <&#200;f&#231;=,           > C8 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012C3DE75930, 16 bytes long.
 Data: <&#160;f&#231;=,           > A0 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012C3DE75C00, 16 bytes long.
 Data: <xf&#231;=,           > 78 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012C3DE75BB0, 16 bytes long.
 Data: <Pf&#231;=,           > 50 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012C3DE74F20, 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 0x0000012C3DE75DE0, 16 bytes long.
 Data: < &#185;&#229;=,           > 08 B9 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012C3DE707F0, 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 0x0000012C3DE75CA0, 16 bytes long.
 Data: <&#224;&#184;&#229;=,           > E0 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012C3DE76150, 16 bytes long.
 Data: <&#184;&#184;&#229;=,           > B8 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012C3DE756B0, 16 bytes long.
 Data: < &#184;&#229;=,           > 90 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012C3DE75ED0, 16 bytes long.
 Data: <h&#184;&#229;=,           > 68 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012C3DE762E0, 16 bytes long.
 Data: <@&#184;&#229;=,           > 40 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012C3DE75840, 16 bytes long.
 Data: < &#184;&#229;=,           > 18 B8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012C3DE70310, 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 0x0000012C3DE75FC0, 16 bytes long.
 Data: <&#240;&#183;&#229;=,           > F0 B7 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012C3DE5B7F0, 320 bytes long.
 Data: <&#192;_&#231;=,     &#231;=,   > C0 5F E7 3D 2C 01 00 00 10 03 E7 3D 2C 01 00 00 
{274} normal block at 0x0000012C3DE761A0, 16 bytes long.
 Data: <0f&#231;=,           > 30 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012C3DE75570, 16 bytes long.
 Data: < f&#231;=,           > 08 66 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012C3DE70670, 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 0x0000012C3DE76100, 16 bytes long.
 Data: <&#224;e&#231;=,           > E0 65 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012C3DE6FEF0, 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 0x0000012C3DE75F70, 16 bytes long.
 Data: <(e&#231;=,           > 28 65 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012C3DE76290, 16 bytes long.
 Data: < e&#231;=,           > 00 65 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012C3DE76010, 16 bytes long.
 Data: <&#216;d&#231;=,           > D8 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012C3DE75AC0, 16 bytes long.
 Data: <&#176;d&#231;=,           > B0 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012C3DE75890, 16 bytes long.
 Data: < d&#231;=,           > 88 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012C3DE76060, 16 bytes long.
 Data: <`d&#231;=,           > 60 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012C3DE75A20, 16 bytes long.
 Data: <&#208;M&#231;=,           > D0 4D E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012C3DE74DD0, 40 bytes long.
 Data: < Z&#231;=,    &#131;&#189;?,   > 20 5A E7 3D 2C 01 00 00 80 83 BD 3F 2C 01 00 00 
{260} normal block at 0x0000012C3DE75B60, 16 bytes long.
 Data: <@d&#231;=,           > 40 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012C3DE76240, 16 bytes long.
 Data: < d&#231;=,           > 18 64 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012C3DE6FB90, 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 0x0000012C3DE75E30, 16 bytes long.
 Data: <&#240;c&#231;=,           > F0 63 E7 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012C3DE763F0, 992 bytes long.
 Data: <0^&#231;=,    &#251;&#230;=,   > 30 5E E7 3D 2C 01 00 00 90 FB E6 3D 2C 01 00 00 
{92} normal block at 0x0000012C3DE70130, 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 0x0000012C3DE70A90, 16 bytes long.
 Data: <0&#232;&#229;=,           > 30 E8 E5 3D 2C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012C3DE5E830, 40 bytes long.
 Data: <  &#231;=,   0 &#231;=,   > 90 0A E7 3D 2C 01 00 00 30 01 E7 3D 2C 01 00 00 
{69} normal block at 0x0000012C3DE709A0, 16 bytes long.
 Data: < &#234;&#173;`&#246;           > 80 EA AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012C3DE71300, 16 bytes long.
 Data: <@&#233;&#173;`&#246;           > 40 E9 AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012C3DE71710, 16 bytes long.
 Data: <&#248;W&#170;`&#246;           > F8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012C3DE715D0, 16 bytes long.
 Data: <&#216;W&#170;`&#246;           > D8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012C3DE71850, 16 bytes long.
 Data: <P &#170;`&#246;           > 50 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012C3DE71580, 16 bytes long.
 Data: <0 &#170;`&#246;           > 30 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012C3DE709F0, 16 bytes long.
 Data: <&#224; &#170;`&#246;           > E0 02 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012C3DE70B30, 16 bytes long.
 Data: <  &#170;`&#246;           > 10 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012C3DE71530, 16 bytes long.
 Data: <p &#170;`&#246;           > 70 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012C3DE70B80, 16 bytes long.
 Data: < &#192;&#168;`&#246;           > 18 C0 A8 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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