Task 38666794

Name test_772-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4016_2
Workunit 31608839
Created 25 Oct 2026, 4:48:10 UTC
Sent 25 Oct 2026, 5:07:19 UTC
Report deadline 30 Oct 2026, 5:07:19 UTC
Received 25 Oct 2026, 8:40:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624458
Run time 3 hours 1 min 43 sec
CPU time 3 hours 1 min 43 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 44,355.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.18 MB
Peak swap size 13.01 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:46:37 (12244): wrapper (7.9.26016): starting
01:46:37 (12244): 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
01:46:38 (12244): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:46:38 (12244): 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\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 'C:\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
04:40:14 (12244): C:/Windows/system32/cmd.exe exited; CPU time 10903.968750
04:40:14 (12244): 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: 135581635 bytes.
Dumping objects ->
{3835562} normal block at 0x00000159A9776760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x00000159A9775E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x00000159A9776840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x00000159A9776220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x00000159A97760D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x00000159A9775520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000159A972FF60, 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) : {3835473} normal block at 0x00000159A79C0700, 8 bytes long.
 Data: <  &#151;&#167;Y   > 00 00 97 A7 59 01 00 00 
{3834695} normal block at 0x00000159A972F5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000159A79C0250, 8 bytes long.
 Data: <p&#228;b&#169;Y   > 70 E4 62 A9 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000159A79C19B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000159A79B6D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000159A79C6D90, 16 bytes long.
 Data: <&#248;f&#156;&#167;Y           > F8 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000159A79C7600, 16 bytes long.
 Data: <&#208;f&#156;&#167;Y           > D0 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000159A79C11C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000159A79C6E80, 16 bytes long.
 Data: <&#168;f&#156;&#167;Y           > A8 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000159A79C6CA0, 16 bytes long.
 Data: < f&#156;&#167;Y           > 80 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000159A79C76F0, 16 bytes long.
 Data: <Xf&#156;&#167;Y           > 58 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000159A79C76A0, 16 bytes long.
 Data: <0f&#156;&#167;Y           > 30 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000159A79C50A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000159A79C6F70, 16 bytes long.
 Data: <&#232;&#182;&#154;&#167;Y           > E8 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000159A79C1100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000159A79C6D40, 16 bytes long.
 Data: <&#192;&#182;&#154;&#167;Y           > C0 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000159A79C7100, 16 bytes long.
 Data: < &#182;&#154;&#167;Y           > 98 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000159A79C6A70, 16 bytes long.
 Data: <p&#182;&#154;&#167;Y           > 70 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000159A79C7650, 16 bytes long.
 Data: <H&#182;&#154;&#167;Y           > 48 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000159A79C6840, 16 bytes long.
 Data: < &#182;&#154;&#167;Y           > 20 B6 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000159A79C7560, 16 bytes long.
 Data: <&#248;&#181;&#154;&#167;Y           > F8 B5 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000159A79C0B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000159A79C6C00, 16 bytes long.
 Data: <&#208;&#181;&#154;&#167;Y           > D0 B5 9A A7 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000159A79AB5D0, 320 bytes long.
 Data: < l&#156;&#167;Y     &#156;&#167;Y   > 00 6C 9C A7 59 01 00 00 00 0B 9C A7 59 01 00 00 
{279} normal block at 0x00000159A79C74C0, 16 bytes long.
 Data: < f&#156;&#167;Y           > 10 66 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000159A79C6B10, 16 bytes long.
 Data: <&#232;e&#156;&#167;Y           > E8 65 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000159A79C1340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000159A79C7060, 16 bytes long.
 Data: <&#192;e&#156;&#167;Y           > C0 65 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000159A79C0D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000159A79C6A20, 16 bytes long.
 Data: < e&#156;&#167;Y           > 08 65 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000159A79C75B0, 16 bytes long.
 Data: <&#224;d&#156;&#167;Y           > E0 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000159A79C68E0, 16 bytes long.
 Data: <&#184;d&#156;&#167;Y           > B8 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000159A79C6C50, 16 bytes long.
 Data: < d&#156;&#167;Y           > 90 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000159A79C6CF0, 16 bytes long.
 Data: <hd&#156;&#167;Y           > 68 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000159A79C0340, 16 bytes long.
 Data: <@d&#156;&#167;Y           > 40 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000159A79C02F0, 16 bytes long.
 Data: < N&#156;&#167;Y           > 00 4E 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000159A79C4E00, 40 bytes long.
 Data: <&#240; &#156;&#167;Y    Uw&#169;Y   > F0 02 9C A7 59 01 00 00 20 55 77 A9 59 01 00 00 
{265} normal block at 0x00000159A79C0200, 16 bytes long.
 Data: < d&#156;&#167;Y           > 20 64 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159A79BFD50, 16 bytes long.
 Data: <&#248;c&#156;&#167;Y           > F8 63 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000159A79C0CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000159A79C05C0, 16 bytes long.
 Data: <&#208;c&#156;&#167;Y           > D0 63 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000159A79C63D0, 992 bytes long.
 Data: <&#192; &#156;&#167;Y   &#224; &#156;&#167;Y   > C0 05 9C A7 59 01 00 00 E0 0C 9C A7 59 01 00 00 
{97} normal block at 0x00000159A79C0980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000159A79BFA30, 16 bytes long.
 Data: <&#208;R&#156;&#167;Y           > D0 52 9C A7 59 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000159A79C52D0, 40 bytes long.
 Data: <0&#250;&#155;&#167;Y    	&#156;&#167;Y   > 30 FA 9B A7 59 01 00 00 80 09 9C A7 59 01 00 00 
{74} normal block at 0x00000159A79C0480, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 98 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000159A79BFDF0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 98 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000159A79C03E0, 16 bytes long.
 Data: <&#248;W&#149; &#247;           > F8 57 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000159A79C0020, 16 bytes long.
 Data: <&#216;W&#149; &#247;           > D8 57 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000159A79BF9E0, 16 bytes long.
 Data: <P &#149; &#247;           > 50 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000159A79BFB70, 16 bytes long.
 Data: <0 &#149; &#247;           > 30 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000159A79BFFD0, 16 bytes long.
 Data: <&#224; &#149; &#247;           > E0 02 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000159A79BFF80, 16 bytes long.
 Data: <  &#149; &#247;           > 10 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000159A79BFB20, 16 bytes long.
 Data: <p &#149; &#247;           > 70 04 95 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000159A79C0430, 16 bytes long.
 Data: < &#192;&#147; &#247;           > 18 C0 93 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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