Task 38678403

Name test_31-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND6856_1
Workunit 31620073
Created 26 Oct 2026, 17:17:03 UTC
Sent 26 Oct 2026, 17:17:05 UTC
Report deadline 31 Oct 2026, 17:17:05 UTC
Received 26 Oct 2026, 18:47:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652544
Run time 45 min 26 sec
CPU time 42 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,076.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.81 MB
Peak swap size 12.91 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:03:32 (39648): wrapper (7.9.26016): starting
19:03:32 (39648): 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
19:03:34 (39648): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:03:34 (39648): 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\5\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\5\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
19:46:41 (39648): C:/Windows/system32/cmd.exe exited; CPU time 2559.593750
19:46:41 (39648): 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: 67292045 bytes.
Dumping objects ->
{3835258} normal block at 0x0000023ECC231100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000023ECC231410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000023ECC230BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000023ECC230E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023ECC2313A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000023ECC2DAEE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000023ECC2D0610, 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) : {3835169} normal block at 0x0000023ECA745E80, 8 bytes long.
 Data: <  q&#202;>   > 00 00 71 CA 3E 02 00 00 
{3834553} normal block at 0x0000023ECC2D06E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000023ECA746510, 8 bytes long.
 Data: < |7&#204;>   > 10 7C 37 CC 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023ECA750F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023ECA751EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000023ECA752EF0, 16 bytes long.
 Data: < 6u&#202;>           > 88 36 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023ECA752270, 16 bytes long.
 Data: <`6u&#202;>           > 60 36 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023ECA74BED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000023ECA752540, 16 bytes long.
 Data: <86u&#202;>           > 38 36 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023ECA7521D0, 16 bytes long.
 Data: < 6u&#202;>           > 10 36 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023ECA752C70, 16 bytes long.
 Data: <&#232;5u&#202;>           > E8 35 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023ECA7523B0, 16 bytes long.
 Data: <&#192;5u&#202;>           > C0 35 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023ECA74A870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000023ECA752590, 16 bytes long.
 Data: <8 u&#202;>           > 38 1E 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023ECA74C8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000023ECA752C20, 16 bytes long.
 Data: <  u&#202;>           > 10 1E 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023ECA752090, 16 bytes long.
 Data: <&#232; u&#202;>           > E8 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023ECA7527C0, 16 bytes long.
 Data: <&#192; u&#202;>           > C0 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023ECA752220, 16 bytes long.
 Data: <  u&#202;>           > 98 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023ECA7529F0, 16 bytes long.
 Data: <p u&#202;>           > 70 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023ECA7528B0, 16 bytes long.
 Data: <H u&#202;>           > 48 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023ECA74C950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000023ECA752E50, 16 bytes long.
 Data: <  u&#202;>           > 20 1D 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023ECA751D20, 320 bytes long.
 Data: <P.u&#202;>   P&#201;t&#202;>   > 50 2E 75 CA 3E 02 00 00 50 C9 74 CA 3E 02 00 00 
{269} normal block at 0x0000023ECA752E00, 16 bytes long.
 Data: <&#160;5u&#202;>           > A0 35 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023ECA752D10, 16 bytes long.
 Data: <x5u&#202;>           > 78 35 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023ECA74C890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000023ECA752400, 16 bytes long.
 Data: <P5u&#202;>           > 50 35 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023ECA74C350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000023ECA752770, 16 bytes long.
 Data: < 4u&#202;>           > 98 34 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023ECA752310, 16 bytes long.
 Data: <p4u&#202;>           > 70 34 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023ECA7524A0, 16 bytes long.
 Data: <H4u&#202;>           > 48 34 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023ECA7522C0, 16 bytes long.
 Data: < 4u&#202;>           > 20 34 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023ECA752360, 16 bytes long.
 Data: <&#248;3u&#202;>           > F8 33 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023ECA752950, 16 bytes long.
 Data: <&#208;3u&#202;>           > D0 33 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023ECA752B30, 16 bytes long.
 Data: <`&#172;t&#202;>           > 60 AC 74 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023ECA74AC60, 40 bytes long.
 Data: <0+u&#202;>   &#224;&#174;-&#204;>   > 30 2B 75 CA 3E 02 00 00 E0 AE 2D CC 3E 02 00 00 
{255} normal block at 0x0000023ECA752DB0, 16 bytes long.
 Data: <&#176;3u&#202;>           > B0 33 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023ECA752180, 16 bytes long.
 Data: < 3u&#202;>           > 88 33 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023ECA74C050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000023ECA7526D0, 16 bytes long.
 Data: <`3u&#202;>           > 60 33 75 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023ECA753360, 992 bytes long.
 Data: <&#208;&u&#202;>   P&#192;t&#202;>   > D0 26 75 CA 3E 02 00 00 50 C0 74 CA 3E 02 00 00 
{87} normal block at 0x0000023ECA74C0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000023ECA7461A0, 16 bytes long.
 Data: < &#171;t&#202;>           > 80 AB 74 CA 3E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023ECA74AB80, 40 bytes long.
 Data: <&#160;at&#202;>   &#176;&#192;t&#202;>   > A0 61 74 CA 3E 02 00 00 B0 C0 74 CA 3E 02 00 00 
{64} normal block at 0x0000023ECA746560, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023ECA746830, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023ECA746880, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023ECA745CA0, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023ECA746470, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023ECA7466A0, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023ECA745F20, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023ECA7460B0, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023ECA745E30, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023ECA746100, 16 bytes long.
 Data: < &#192;&#139;&#202;&#246;           > 18 C0 8B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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