Task 38664615

Name test_208-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9978_0
Workunit 31607753
Created 24 Oct 2026, 23:48:57 UTC
Sent 24 Oct 2026, 23:49:01 UTC
Report deadline 29 Oct 2026, 23:49:01 UTC
Received 27 Oct 2026, 8:51:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653984
Run time 15 hours 21 min 33 sec
CPU time 14 hours 36 min 26 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 3,792.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 883.60 MB
Peak swap size 5.25 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:29:04 (12692): wrapper (7.9.26016): starting
22:29:04 (12692): 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
22:29:06 (12692): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:29:06 (12692): 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\1\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\1\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
13:49:11 (12692): C:/Windows/system32/cmd.exe exited; CPU time 52586.171875
13:49:11 (12692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 700219731 bytes.
Dumping objects ->
{3835460} normal block at 0x000001B85180BCF0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000001B85180BF90, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001B84FBD48D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000001B84FBD4B70, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000001B84FBD47F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000001B85185AC30, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000001B84FC1EA40, 141 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) : {3835371} normal block at 0x000001B84FBCF7F0, 8 bytes long.
 Data: <   P&#184;   > 00 00 01 50 B8 01 00 00 
{3834653} normal block at 0x000001B84FC1E630, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B84FBD03D0, 8 bytes long.
 Data: <&#240;8&#139;Q&#184;   > F0 38 8B 51 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B84FBD0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B84FBC5E00, 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 0x000001B84FBD6170, 16 bytes long.
 Data: <&#200;V&#189;O&#184;           > C8 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B84FBD5F90, 16 bytes long.
 Data: <&#160;V&#189;O&#184;           > A0 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B84FBCF410, 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 0x000001B84FBD5DB0, 16 bytes long.
 Data: <xV&#189;O&#184;           > 78 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B84FBD64E0, 16 bytes long.
 Data: <PV&#189;O&#184;           > 50 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B84FBD6300, 16 bytes long.
 Data: <(V&#189;O&#184;           > 28 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B84FBD5A40, 16 bytes long.
 Data: < V&#189;O&#184;           > 00 56 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B84FBD4A20, 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 0x000001B84FBD6490, 16 bytes long.
 Data: <&#232; &#188;O&#184;           > E8 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B84FBCE6F0, 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 0x000001B84FBD5BD0, 16 bytes long.
 Data: <&#192; &#188;O&#184;           > C0 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B84FBD6030, 16 bytes long.
 Data: <  &#188;O&#184;           > 98 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B84FBD6440, 16 bytes long.
 Data: <p &#188;O&#184;           > 70 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B84FBD61C0, 16 bytes long.
 Data: <H &#188;O&#184;           > 48 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B84FBD5A90, 16 bytes long.
 Data: <  &#188;O&#184;           > 20 8F BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B84FBD5CC0, 16 bytes long.
 Data: <&#248;&#142;&#188;O&#184;           > F8 8E BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B84FBCF290, 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 0x000001B84FBD6120, 16 bytes long.
 Data: <&#208;&#142;&#188;O&#184;           > D0 8E BC 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B84FBC8ED0, 320 bytes long.
 Data: < a&#189;O&#184;    &#242;&#188;O&#184;   > 20 61 BD 4F B8 01 00 00 90 F2 BC 4F B8 01 00 00 
{274} normal block at 0x000001B84FBD63A0, 16 bytes long.
 Data: <&#224;U&#189;O&#184;           > E0 55 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B84FBD60D0, 16 bytes long.
 Data: <&#184;U&#189;O&#184;           > B8 55 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B84FBCE9F0, 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 0x000001B84FBD5C70, 16 bytes long.
 Data: < U&#189;O&#184;           > 90 55 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B84FBCE8D0, 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 0x000001B84FBD6580, 16 bytes long.
 Data: <&#216;T&#189;O&#184;           > D8 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B84FBD62B0, 16 bytes long.
 Data: <&#176;T&#189;O&#184;           > B0 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B84FBD58B0, 16 bytes long.
 Data: < T&#189;O&#184;           > 88 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B84FBD5950, 16 bytes long.
 Data: <`T&#189;O&#184;           > 60 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B84FBD5900, 16 bytes long.
 Data: <8T&#189;O&#184;           > 38 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B84FBD0290, 16 bytes long.
 Data: < T&#189;O&#184;           > 10 54 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B84FBCFBB0, 16 bytes long.
 Data: <&#224;K&#189;O&#184;           > E0 4B BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B84FBD4BE0, 40 bytes long.
 Data: <&#176;&#251;&#188;O&#184;   0&#172;&#133;Q&#184;   > B0 FB BC 4F B8 01 00 00 30 AC 85 51 B8 01 00 00 
{260} normal block at 0x000001B84FBCF980, 16 bytes long.
 Data: <&#240;S&#189;O&#184;           > F0 53 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B84FBD0240, 16 bytes long.
 Data: <&#200;S&#189;O&#184;           > C8 53 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B84FBCF470, 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 0x000001B84FBCF7A0, 16 bytes long.
 Data: <&#160;S&#189;O&#184;           > A0 53 BD 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B84FBD53A0, 992 bytes long.
 Data: <&#160;&#247;&#188;O&#184;   p&#244;&#188;O&#184;   > A0 F7 BC 4F B8 01 00 00 70 F4 BC 4F B8 01 00 00 
{92} normal block at 0x000001B84FBCEF30, 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 0x000001B84FBCFAC0, 16 bytes long.
 Data: <&#224;&#238;&#187;O&#184;           > E0 EE BB 4F B8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B84FBBEEE0, 40 bytes long.
 Data: <&#192;&#250;&#188;O&#184;   0&#239;&#188;O&#184;   > C0 FA BC 4F B8 01 00 00 30 EF BC 4F B8 01 00 00 
{69} normal block at 0x000001B84FBD0470, 16 bytes long.
 Data: < &#234;:&#159;&#247;           > 80 EA 3A 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B84FBCFED0, 16 bytes long.
 Data: <@&#233;:&#159;&#247;           > 40 E9 3A 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B84FBD0150, 16 bytes long.
 Data: <&#248;W7&#159;&#247;           > F8 57 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B84FBD0510, 16 bytes long.
 Data: <&#216;W7&#159;&#247;           > D8 57 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B84FBCF930, 16 bytes long.
 Data: <P 7&#159;&#247;           > 50 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B84FBD0010, 16 bytes long.
 Data: <0 7&#159;&#247;           > 30 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B84FBCFA70, 16 bytes long.
 Data: <&#224; 7&#159;&#247;           > E0 02 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B84FBCF700, 16 bytes long.
 Data: <  7&#159;&#247;           > 10 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B84FBCFD40, 16 bytes long.
 Data: <p 7&#159;&#247;           > 70 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B84FBCFDE0, 16 bytes long.
 Data: < &#192;5&#159;&#247;           > 18 C0 35 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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