Task 38649728

Name test_513-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND3323_0
Workunit 31594314
Created 23 Oct 2026, 21:57:35 UTC
Sent 23 Oct 2026, 22:10:07 UTC
Report deadline 28 Oct 2026, 22:10:07 UTC
Received 23 Oct 2026, 23:10:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 15 min 25 sec
CPU time 13 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.70 MB
Peak swap size 11.48 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:54:22 (10624): wrapper (7.9.26016): starting
00:54:22 (10624): 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
00:54:23 (10624): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:54:23 (10624): 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\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 'C:\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
01:09:09 (10624): C:/Windows/system32/cmd.exe exited; CPU time 834.312500
01:09:09 (10624): 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: 19812245 bytes.
Dumping objects ->
{3835276} normal block at 0x000001E0B42F7400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E0B42F7A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001E0B42F7470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001E0B42F7860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E0B42F7390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001E0B6186AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001E0B61A14E0, 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) : {3835187} normal block at 0x000001E0B42ED180, 8 bytes long.
 Data: <   &#180;&#224;   > 00 00 8D B4 E0 01 00 00 
{3834566} normal block at 0x000001E0B61A0880, 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 0x000001E0B42EDC20, 8 bytes long.
 Data: <&#208;&#219;-&#180;&#224;   > D0 DB 2D B4 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E0B42F1220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E0B42E6480, 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 0x000001E0B42F7DF0, 16 bytes long.
 Data: <8 /&#180;&#224;           > 38 90 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0B42F80C0, 16 bytes long.
 Data: <  /&#180;&#224;           > 10 90 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0B42EFAB0, 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 0x000001E0B42F8CA0, 16 bytes long.
 Data: <&#232; /&#180;&#224;           > E8 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0B42F8250, 16 bytes long.
 Data: <&#192; /&#180;&#224;           > C0 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0B42F8840, 16 bytes long.
 Data: <  /&#180;&#224;           > 98 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0B42F8C50, 16 bytes long.
 Data: <p /&#180;&#224;           > 70 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0B42F7940, 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 0x000001E0B42F7DA0, 16 bytes long.
 Data: <&#248; .&#180;&#224;           > F8 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0B42EF690, 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 0x000001E0B42F84D0, 16 bytes long.
 Data: <&#208; .&#180;&#224;           > D0 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0B42F7EE0, 16 bytes long.
 Data: <&#168; .&#180;&#224;           > A8 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0B42F8980, 16 bytes long.
 Data: <  .&#180;&#224;           > 80 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0B42F7F80, 16 bytes long.
 Data: <X .&#180;&#224;           > 58 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0B42F8C00, 16 bytes long.
 Data: <0 .&#180;&#224;           > 30 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0B42F8BB0, 16 bytes long.
 Data: <  .&#180;&#224;           > 08 8D 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0B42EF2D0, 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 0x000001E0B42F8610, 16 bytes long.
 Data: <&#224;&#140;.&#180;&#224;           > E0 8C 2E B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0B42E8CE0, 320 bytes long.
 Data: < &#134;/&#180;&#224;   &#208;&#242;.&#180;&#224;   > 10 86 2F B4 E0 01 00 00 D0 F2 2E B4 E0 01 00 00 
{276} normal block at 0x000001E0B42F7F30, 16 bytes long.
 Data: <P /&#180;&#224;           > 50 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0B42F88E0, 16 bytes long.
 Data: <( /&#180;&#224;           > 28 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0B42EF870, 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 0x000001E0B42F8020, 16 bytes long.
 Data: <  /&#180;&#224;           > 00 8F 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0B42EF9F0, 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 0x000001E0B42F8B60, 16 bytes long.
 Data: <H&#142;/&#180;&#224;           > 48 8E 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0B42F8390, 16 bytes long.
 Data: < &#142;/&#180;&#224;           > 20 8E 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0B42F8070, 16 bytes long.
 Data: <&#248; /&#180;&#224;           > F8 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0B42F8520, 16 bytes long.
 Data: <&#208; /&#180;&#224;           > D0 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0B42F87A0, 16 bytes long.
 Data: <&#168; /&#180;&#224;           > A8 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0B42F7FD0, 16 bytes long.
 Data: <  /&#180;&#224;           > 80 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0B42F8B10, 16 bytes long.
 Data: < w/&#180;&#224;           > 80 77 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0B42F7780, 40 bytes long.
 Data: < &#139;/&#180;&#224;   &#192;j &#182;&#224;   > 10 8B 2F B4 E0 01 00 00 C0 6A 18 B6 E0 01 00 00 
{262} normal block at 0x000001E0B42F8160, 16 bytes long.
 Data: <` /&#180;&#224;           > 60 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0B42F7D50, 16 bytes long.
 Data: <8 /&#180;&#224;           > 38 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0B42EF570, 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 0x000001E0B42F85C0, 16 bytes long.
 Data: <  /&#180;&#224;           > 10 8D 2F B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0B42F8D10, 992 bytes long.
 Data: <&#192;&#133;/&#180;&#224;   p&#245;.&#180;&#224;   > C0 85 2F B4 E0 01 00 00 70 F5 2E B4 E0 01 00 00 
{94} normal block at 0x000001E0B42EED90, 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 0x000001E0B42EDBD0, 16 bytes long.
 Data: < &#243;-&#180;&#224;           > 20 F3 2D B4 E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E0B42DF320, 40 bytes long.
 Data: <&#208;&#219;.&#180;&#224;    &#237;.&#180;&#224;   > D0 DB 2E B4 E0 01 00 00 90 ED 2E B4 E0 01 00 00 
{71} normal block at 0x000001E0B42ED900, 16 bytes long.
 Data: < &#234;:&#161;&#246;           > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E0B42ED3B0, 16 bytes long.
 Data: <@&#233;:&#161;&#246;           > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0B42ECF50, 16 bytes long.
 Data: <&#248;W7&#161;&#246;           > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0B42EDEA0, 16 bytes long.
 Data: <&#216;W7&#161;&#246;           > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0B42ED720, 16 bytes long.
 Data: <P 7&#161;&#246;           > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0B42EDE00, 16 bytes long.
 Data: <0 7&#161;&#246;           > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0B42ED4A0, 16 bytes long.
 Data: <&#224; 7&#161;&#246;           > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0B42EDCC0, 16 bytes long.
 Data: <  7&#161;&#246;           > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0B42ED590, 16 bytes long.
 Data: <p 7&#161;&#246;           > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0B42ED090, 16 bytes long.
 Data: < &#192;5&#161;&#246;           > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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