Task 38676484

Name test_465-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND8796_0
Workunit 31618392
Created 26 Oct 2026, 11:27:00 UTC
Sent 26 Oct 2026, 11:27:03 UTC
Report deadline 31 Oct 2026, 11:27:03 UTC
Received 26 Oct 2026, 11:59:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 16 min 7 sec
CPU time 15 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.98 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
12:43:19 (14112): wrapper (7.9.26016): starting
12:43:19 (14112): 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
12:43:20 (14112): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:20 (14112): 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
12:58:46 (14112): C:/Windows/system32/cmd.exe exited; CPU time 910.109375
12:58:46 (14112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 23217052 bytes.
Dumping objects ->
{3835546} normal block at 0x000001CCFA386AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001CCFA3869E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001CCFA386820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000001CCFA386970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001CCFA3867B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000001CCFC11AB90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001CCFC12F810, 85 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) : {3835457} normal block at 0x000001CCFA37F120, 8 bytes long.
 Data: <  4&#250;&#204;   > 00 00 34 FA CC 01 00 00 
{3834685} normal block at 0x000001CCFC12E190, 85 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 0x000001CCFA37F1C0, 8 bytes long.
 Data: <&#224;i &#252;&#204;   > E0 69 17 FC CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CCFA381140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CCFA376850, 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 0x000001CCFA387660, 16 bytes long.
 Data: <&#200; 8&#250;&#204;           > C8 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CCFA387890, 16 bytes long.
 Data: <&#160; 8&#250;&#204;           > A0 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CCFA380150, 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 0x000001CCFA387610, 16 bytes long.
 Data: <x 8&#250;&#204;           > 78 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCFA387D40, 16 bytes long.
 Data: <P 8&#250;&#204;           > 50 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCFA387CF0, 16 bytes long.
 Data: <( 8&#250;&#204;           > 28 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCFA3873E0, 16 bytes long.
 Data: <  8&#250;&#204;           > 00 81 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CCFA386B30, 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 0x000001CCFA387020, 16 bytes long.
 Data: < &#230;6&#250;&#204;           > 18 E6 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CCFA37FFD0, 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 0x000001CCFA387570, 16 bytes long.
 Data: <&#240;&#229;6&#250;&#204;           > F0 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCFA387CA0, 16 bytes long.
 Data: <&#200;&#229;6&#250;&#204;           > C8 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCFA3877F0, 16 bytes long.
 Data: <&#160;&#229;6&#250;&#204;           > A0 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCFA386FD0, 16 bytes long.
 Data: <x&#229;6&#250;&#204;           > 78 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCFA387340, 16 bytes long.
 Data: <P&#229;6&#250;&#204;           > 50 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCFA387E30, 16 bytes long.
 Data: <(&#229;6&#250;&#204;           > 28 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CCFA380510, 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 0x000001CCFA387520, 16 bytes long.
 Data: < &#229;6&#250;&#204;           > 00 E5 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CCFA36E500, 320 bytes long.
 Data: < u8&#250;&#204;     8&#250;&#204;   > 20 75 38 FA CC 01 00 00 10 05 38 FA CC 01 00 00 
{276} normal block at 0x000001CCFA387840, 16 bytes long.
 Data: <&#224; 8&#250;&#204;           > E0 80 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCFA387DE0, 16 bytes long.
 Data: <&#184; 8&#250;&#204;           > B8 80 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CCFA380390, 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 0x000001CCFA3879D0, 16 bytes long.
 Data: <  8&#250;&#204;           > 90 80 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CCFA37FD30, 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 0x000001CCFA386F80, 16 bytes long.
 Data: <&#216; 8&#250;&#204;           > D8 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCFA387C00, 16 bytes long.
 Data: <&#176; 8&#250;&#204;           > B0 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCFA3878E0, 16 bytes long.
 Data: <  8&#250;&#204;           > 88 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCFA387750, 16 bytes long.
 Data: <` 8&#250;&#204;           > 60 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCFA387070, 16 bytes long.
 Data: <8 8&#250;&#204;           > 38 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCFA387B60, 16 bytes long.
 Data: <  8&#250;&#204;           > 10 7F 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCFA3874D0, 16 bytes long.
 Data: <&#160;k8&#250;&#204;           > A0 6B 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCFA386BA0, 40 bytes long.
 Data: <&#208;t8&#250;&#204;    &#171; &#252;&#204;   > D0 74 38 FA CC 01 00 00 90 AB 11 FC CC 01 00 00 
{262} normal block at 0x000001CCFA387B10, 16 bytes long.
 Data: <&#240;~8&#250;&#204;           > F0 7E 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCFA3877A0, 16 bytes long.
 Data: <&#200;~8&#250;&#204;           > C8 7E 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CCFA37FF70, 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 0x000001CCFA387430, 16 bytes long.
 Data: <&#160;~8&#250;&#204;           > A0 7E 38 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CCFA387EA0, 992 bytes long.
 Data: <0t8&#250;&#204;   p&#255;7&#250;&#204;   > 30 74 38 FA CC 01 00 00 70 FF 37 FA CC 01 00 00 
{94} normal block at 0x000001CCFA380210, 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 0x000001CCFA37F170, 16 bytes long.
 Data: <&#176;&#210;6&#250;&#204;           > B0 D2 36 FA CC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CCFA36D2B0, 40 bytes long.
 Data: <p&#241;7&#250;&#204;     8&#250;&#204;   > 70 F1 37 FA CC 01 00 00 10 02 38 FA CC 01 00 00 
{71} normal block at 0x000001CCFA37ECC0, 16 bytes long.
 Data: < &#234;t &#246;           > 80 EA 74 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CCFA37EE50, 16 bytes long.
 Data: <@&#233;t &#246;           > 40 E9 74 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCFA37F0D0, 16 bytes long.
 Data: <&#248;Wq &#246;           > F8 57 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCFA37EB80, 16 bytes long.
 Data: <&#216;Wq &#246;           > D8 57 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCFA37EF40, 16 bytes long.
 Data: <P q &#246;           > 50 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCFA37F210, 16 bytes long.
 Data: <0 q &#246;           > 30 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCFA37E810, 16 bytes long.
 Data: <&#224; q &#246;           > E0 02 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCFA37F300, 16 bytes long.
 Data: <  q &#246;           > 10 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCFA37EE00, 16 bytes long.
 Data: <p q &#246;           > 70 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCFA37E720, 16 bytes long.
 Data: < &#192;o &#246;           > 18 C0 6F 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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