Task 38671577

Name test_82-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND2529_0
Workunit 31613775
Created 25 Oct 2026, 20:56:06 UTC
Sent 25 Oct 2026, 20:56:11 UTC
Report deadline 30 Oct 2026, 20:56:11 UTC
Received 25 Oct 2026, 22:45:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654663
Run time 36 min 17 sec
CPU time 31 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.11 MB
Peak swap size 8.62 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:10:48 (39412): wrapper (7.9.26016): starting
23:10:48 (39412): 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
23:10:49 (39412): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:10:49 (39412): 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
23:45:28 (39412): C:/Windows/system32/cmd.exe exited; CPU time 1883.578125
23:45:28 (39412): 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: 46234975 bytes.
Dumping objects ->
{3835219} normal block at 0x000001589057D9B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001589057DA20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001589057D940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001589057E350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001588E815440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000158905CAFB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000158905DEE80, 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) : {3835130} normal block at 0x000001588E80E5C0, 8 bytes long.
 Data: <  &#193;&#142;X   > 00 00 C1 8E 58 01 00 00 
{3834536} normal block at 0x00000158905DEFE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001588E80E520, 8 bytes long.
 Data: < Lb X   > 00 4C 62 90 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001588E8122D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001588E806250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001588E815F00, 16 bytes long.
 Data: <Hq &#142;X           > 48 71 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001588E8168B0, 16 bytes long.
 Data: < q &#142;X           > 20 71 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001588E810060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001588E816B80, 16 bytes long.
 Data: <&#248;p &#142;X           > F8 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001588E8164F0, 16 bytes long.
 Data: <&#208;p &#142;X           > D0 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001588E816360, 16 bytes long.
 Data: <&#168;p &#142;X           > A8 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001588E815FF0, 16 bytes long.
 Data: < p &#142;X           > 80 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001588E815600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001588E816D10, 16 bytes long.
 Data: < &#185; &#142;X           > 98 B9 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001588E80FDC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001588E8162C0, 16 bytes long.
 Data: <p&#185; &#142;X           > 70 B9 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001588E816450, 16 bytes long.
 Data: <H&#185; &#142;X           > 48 B9 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001588E816270, 16 bytes long.
 Data: < &#185; &#142;X           > 20 B9 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001588E816CC0, 16 bytes long.
 Data: <&#248;&#184; &#142;X           > F8 B8 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001588E816400, 16 bytes long.
 Data: <&#208;&#184; &#142;X           > D0 B8 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001588E816950, 16 bytes long.
 Data: <&#168;&#184; &#142;X           > A8 B8 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001588E80F9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001588E816A90, 16 bytes long.
 Data: < &#184; &#142;X           > 80 B8 7F 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001588E7FB880, 320 bytes long.
 Data: < j &#142;X   &#160;&#249; &#142;X   > 90 6A 81 8E 58 01 00 00 A0 F9 80 8E 58 01 00 00 
{276} normal block at 0x000001588E8161D0, 16 bytes long.
 Data: <`p &#142;X           > 60 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001588E816C70, 16 bytes long.
 Data: <8p &#142;X           > 38 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001588E80FD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001588E816540, 16 bytes long.
 Data: < p &#142;X           > 10 70 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001588E80FD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001588E815EB0, 16 bytes long.
 Data: <Xo &#142;X           > 58 6F 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001588E815E60, 16 bytes long.
 Data: <0o &#142;X           > 30 6F 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001588E816AE0, 16 bytes long.
 Data: < o &#142;X           > 08 6F 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001588E816D60, 16 bytes long.
 Data: <&#224;n &#142;X           > E0 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001588E816A40, 16 bytes long.
 Data: <&#184;n &#142;X           > B8 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001588E8163B0, 16 bytes long.
 Data: < n &#142;X           > 90 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001588E816220, 16 bytes long.
 Data: < U &#142;X           > 90 55 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001588E815590, 40 bytes long.
 Data: < b &#142;X   &#176;&#175;\ X   > 20 62 81 8E 58 01 00 00 B0 AF 5C 90 58 01 00 00 
{262} normal block at 0x000001588E816B30, 16 bytes long.
 Data: <pn &#142;X           > 70 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001588E816180, 16 bytes long.
 Data: <Hn &#142;X           > 48 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001588E810240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001588E8169A0, 16 bytes long.
 Data: < n &#142;X           > 20 6E 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001588E816E20, 992 bytes long.
 Data: <&#160;i &#142;X   @  &#142;X   > A0 69 81 8E 58 01 00 00 40 02 81 8E 58 01 00 00 
{94} normal block at 0x000001588E810300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001588E80DDA0, 16 bytes long.
 Data: <&#192;P &#142;X           > C0 50 81 8E 58 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001588E8150C0, 40 bytes long.
 Data: <&#160;&#221; &#142;X      &#142;X   > A0 DD 80 8E 58 01 00 00 00 03 81 8E 58 01 00 00 
{71} normal block at 0x000001588E80E2A0, 16 bytes long.
 Data: < &#234;&#232;&#246;&#247;           > 80 EA E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001588E80E480, 16 bytes long.
 Data: <@&#233;&#232;&#246;&#247;           > 40 E9 E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001588E80DD50, 16 bytes long.
 Data: <&#248;W&#229;&#246;&#247;           > F8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001588E80DCB0, 16 bytes long.
 Data: <&#216;W&#229;&#246;&#247;           > D8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001588E80E2F0, 16 bytes long.
 Data: <P &#229;&#246;&#247;           > 50 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001588E80E160, 16 bytes long.
 Data: <0 &#229;&#246;&#247;           > 30 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001588E80DE40, 16 bytes long.
 Data: <&#224; &#229;&#246;&#247;           > E0 02 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001588E80E430, 16 bytes long.
 Data: <  &#229;&#246;&#247;           > 10 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001588E80E610, 16 bytes long.
 Data: <p &#229;&#246;&#247;           > 70 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001588E80DB70, 16 bytes long.
 Data: < &#192;&#227;&#246;&#247;           > 18 C0 E3 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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