Task 38677848

Name test_802-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND0064_0
Workunit 31619702
Created 26 Oct 2026, 15:36:53 UTC
Sent 26 Oct 2026, 15:36:57 UTC
Report deadline 31 Oct 2026, 15:36:57 UTC
Received 26 Oct 2026, 16:30:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654841
Run time 30 min 38 sec
CPU time 28 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.84 MB
Peak swap size 8.42 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:58:49 (6452): wrapper (7.9.26016): starting
17:58:49 (6452): 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
17:58:50 (6452): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:58:50 (6452): 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
18:28:45 (6452): C:/Windows/system32/cmd.exe exited; CPU time 1697.828125
18:28:45 (6452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23792639 bytes.
Dumping objects ->
{3835233} normal block at 0x0000022A26E00FC0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000022A26E01650, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000022A26E01260, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000022A26E00F50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000022A26E00EE0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000022A26EABCC0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000022A26F52860, 160 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) : {3835144} normal block at 0x0000022A252E6B00, 8 bytes long.
 Data: <  &%*   > 00 00 26 25 2A 02 00 00 
{3834543} normal block at 0x0000022A26F52E80, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833946} normal block at 0x0000022A252E69C0, 8 bytes long.
 Data: <@P&#249;&*   > 40 50 F9 26 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000022A252F1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A252DCF30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000022A252F2BB0, 16 bytes long.
 Data: <89/%*           > 38 39 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A252F2CF0, 16 bytes long.
 Data: < 9/%*           > 10 39 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A252ED1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000022A252F26B0, 16 bytes long.
 Data: <&#232;8/%*           > E8 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A252F2750, 16 bytes long.
 Data: <&#192;8/%*           > C0 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A252F2E80, 16 bytes long.
 Data: < 8/%*           > 98 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A252F2610, 16 bytes long.
 Data: <p8/%*           > 70 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A252EDF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000022A252F2890, 16 bytes long.
 Data: <&#200;&#206;-%*           > C8 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A252ED540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000022A252F2B60, 16 bytes long.
 Data: <&#160;&#206;-%*           > A0 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A252F25C0, 16 bytes long.
 Data: <x&#206;-%*           > 78 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A252F2E30, 16 bytes long.
 Data: <P&#206;-%*           > 50 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A252F3150, 16 bytes long.
 Data: <(&#206;-%*           > 28 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A252F2C50, 16 bytes long.
 Data: < &#206;-%*           > 00 CE 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A252F2B10, 16 bytes long.
 Data: <&#216;&#205;-%*           > D8 CD 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A252EDA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000022A252F2520, 16 bytes long.
 Data: <&#176;&#205;-%*           > B0 CD 2D 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A252DCDB0, 320 bytes long.
 Data: < %/%*    &#218;.%*   > 20 25 2F 25 2A 02 00 00 80 DA 2E 25 2A 02 00 00 
{266} normal block at 0x0000022A252F2AC0, 16 bytes long.
 Data: <P8/%*           > 50 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A252F2340, 16 bytes long.
 Data: <(8/%*           > 28 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A252EDA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000022A252F2840, 16 bytes long.
 Data: < 8/%*           > 00 38 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A252ECFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000022A252F2D40, 16 bytes long.
 Data: <H7/%*           > 48 37 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A252F22F0, 16 bytes long.
 Data: < 7/%*           > 20 37 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022A252F2480, 16 bytes long.
 Data: <&#248;6/%*           > F8 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A252F2FC0, 16 bytes long.
 Data: <&#208;6/%*           > D0 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A252F2570, 16 bytes long.
 Data: <&#168;6/%*           > A8 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022A252F2980, 16 bytes long.
 Data: < 6/%*           > 80 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022A252F2250, 16 bytes long.
 Data: <@&#228;.%*           > 40 E4 2E 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022A252EE440, 40 bytes long.
 Data: <P"/%*   &#192;&#188;&#234;&*   > 50 22 2F 25 2A 02 00 00 C0 BC EA 26 2A 02 00 00 
{252} normal block at 0x0000022A252F2430, 16 bytes long.
 Data: <`6/%*           > 60 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022A252F2660, 16 bytes long.
 Data: <86/%*           > 38 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022A252ED960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000022A252F2700, 16 bytes long.
 Data: < 6/%*           > 10 36 2F 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000022A252F3610, 992 bytes long.
 Data: < '/%*   `&#217;.%*   > 00 27 2F 25 2A 02 00 00 60 D9 2E 25 2A 02 00 00 
{84} normal block at 0x0000022A252ED120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000022A252E76E0, 16 bytes long.
 Data: <&#224;&#223;.%*           > E0 DF 2E 25 2A 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000022A252EDFE0, 40 bytes long.
 Data: <&#224;v.%*    &#209;.%*   > E0 76 2E 25 2A 02 00 00 20 D1 2E 25 2A 02 00 00 
{61} normal block at 0x0000022A252E6920, 16 bytes long.
 Data: < &#234;w&#167;&#246;           > 80 EA 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A252E6880, 16 bytes long.
 Data: <@&#233;w&#167;&#246;           > 40 E9 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022A252E6DD0, 16 bytes long.
 Data: <&#248;Wt&#167;&#246;           > F8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022A252E6E20, 16 bytes long.
 Data: <&#216;Wt&#167;&#246;           > D8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022A252E7690, 16 bytes long.
 Data: <P t&#167;&#246;           > 50 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022A252E71E0, 16 bytes long.
 Data: <0 t&#167;&#246;           > 30 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022A252E6A60, 16 bytes long.
 Data: <&#224; t&#167;&#246;           > E0 02 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022A252E68D0, 16 bytes long.
 Data: <  t&#167;&#246;           > 10 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000022A252E6A10, 16 bytes long.
 Data: <p t&#167;&#246;           > 70 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000022A252E7550, 16 bytes long.
 Data: < &#192;r&#167;&#246;           > 18 C0 72 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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