Task 38682377

Name test_403-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND1692_0
Workunit 31623994
Created 27 Oct 2026, 7:35:10 UTC
Sent 27 Oct 2026, 7:35:14 UTC
Report deadline 1 Nov 2026, 7:35:14 UTC
Received 27 Oct 2026, 9:45:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 42 min 37 sec
CPU time 41 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.25 MB
Peak swap size 9.87 GB
Peak disk usage 3.40 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:03:05 (27548): wrapper (7.9.26016): starting
10:03:05 (27548): 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
10:03:07 (27548): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:03:07 (27548): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
10:44:25 (27548): C:/Windows/system32/cmd.exe exited; CPU time 2460.906250
10:44:25 (27548): 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: 44072081 bytes.
Dumping objects ->
{3835207} normal block at 0x000001DDA5F34790, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001DDA5F34640, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001DDA5F34BF0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000001DDA5F34B80, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001DDA5F34A30, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000001DDA7DD4220, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001DDA7DEE810, 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) : {3835118} normal block at 0x000001DDA5F2E410, 8 bytes long.
 Data: <  B&#166;&#221;   > 00 00 42 A6 DD 01 00 00 
{3834522} normal block at 0x000001DDA7DEE080, 102 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 0x000001DDA5F2E690, 8 bytes long.
 Data: <&#176;&#214;&#241;&#165;&#221;   > B0 D6 F1 A5 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DDA5F306B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDA5F25690, 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 0x000001DDA5F34EF0, 16 bytes long.
 Data: <8a&#243;&#165;&#221;           > 38 61 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDA5F35490, 16 bytes long.
 Data: < a&#243;&#165;&#221;           > 10 61 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDA5F2F540, 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 0x000001DDA5F35710, 16 bytes long.
 Data: <&#232;`&#243;&#165;&#221;           > E8 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDA5F358A0, 16 bytes long.
 Data: <&#192;`&#243;&#165;&#221;           > C0 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDA5F35DA0, 16 bytes long.
 Data: < `&#243;&#165;&#221;           > 98 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDA5F356C0, 16 bytes long.
 Data: <p`&#243;&#165;&#221;           > 70 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDA5F349C0, 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 0x000001DDA5F34F40, 16 bytes long.
 Data: <&#216;&#253;&#241;&#165;&#221;           > D8 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDA5F2F840, 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 0x000001DDA5F35210, 16 bytes long.
 Data: <&#176;&#253;&#241;&#165;&#221;           > B0 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDA5F35D50, 16 bytes long.
 Data: < &#253;&#241;&#165;&#221;           > 88 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DDA5F35300, 16 bytes long.
 Data: <`&#253;&#241;&#165;&#221;           > 60 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDA5F35BC0, 16 bytes long.
 Data: <8&#253;&#241;&#165;&#221;           > 38 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDA5F35B20, 16 bytes long.
 Data: < &#253;&#241;&#165;&#221;           > 10 FD F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDA5F35990, 16 bytes long.
 Data: <&#232;&#252;&#241;&#165;&#221;           > E8 FC F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDA5F2F7E0, 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 0x000001DDA5F35AD0, 16 bytes long.
 Data: <&#192;&#252;&#241;&#165;&#221;           > C0 FC F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDA5F1FCC0, 320 bytes long.
 Data: <&#208;Z&#243;&#165;&#221;   &#224;&#247;&#242;&#165;&#221;   > D0 5A F3 A5 DD 01 00 00 E0 F7 F2 A5 DD 01 00 00 
{269} normal block at 0x000001DDA5F35440, 16 bytes long.
 Data: <P`&#243;&#165;&#221;           > 50 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDA5F35B70, 16 bytes long.
 Data: <(`&#243;&#165;&#221;           > 28 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDA5F2F060, 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 0x000001DDA5F34E50, 16 bytes long.
 Data: < `&#243;&#165;&#221;           > 00 60 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDA5F2F180, 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 0x000001DDA5F35A80, 16 bytes long.
 Data: <H_&#243;&#165;&#221;           > 48 5F F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDA5F35D00, 16 bytes long.
 Data: < _&#243;&#165;&#221;           > 20 5F F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDA5F359E0, 16 bytes long.
 Data: <&#248;^&#243;&#165;&#221;           > F8 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDA5F35CB0, 16 bytes long.
 Data: <&#208;^&#243;&#165;&#221;           > D0 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDA5F35A30, 16 bytes long.
 Data: <&#168;^&#243;&#165;&#221;           > A8 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDA5F35800, 16 bytes long.
 Data: < ^&#243;&#165;&#221;           > 80 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDA5F35530, 16 bytes long.
 Data: <pH&#243;&#165;&#221;           > 70 48 F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDA5F34870, 40 bytes long.
 Data: <0U&#243;&#165;&#221;    B&#221;&#167;&#221;   > 30 55 F3 A5 DD 01 00 00 20 42 DD A7 DD 01 00 00 
{255} normal block at 0x000001DDA5F351C0, 16 bytes long.
 Data: <`^&#243;&#165;&#221;           > 60 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DDA5F35C60, 16 bytes long.
 Data: <8^&#243;&#165;&#221;           > 38 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DDA5F2F720, 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 0x000001DDA5F35170, 16 bytes long.
 Data: < ^&#243;&#165;&#221;           > 10 5E F3 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DDA5F35E10, 992 bytes long.
 Data: <pQ&#243;&#165;&#221;    &#247;&#242;&#165;&#221;   > 70 51 F3 A5 DD 01 00 00 20 F7 F2 A5 DD 01 00 00 
{87} normal block at 0x000001DDA5F2F2A0, 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 0x000001DDA5F2E0F0, 16 bytes long.
 Data: < &#198;&#241;&#165;&#221;           > 20 C6 F1 A5 DD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DDA5F1C620, 40 bytes long.
 Data: <&#240;&#224;&#242;&#165;&#221;   &#160;&#242;&#242;&#165;&#221;   > F0 E0 F2 A5 DD 01 00 00 A0 F2 F2 A5 DD 01 00 00 
{64} normal block at 0x000001DDA5F2E640, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDA5F2EFA0, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDA5F2E6E0, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDA5F2E0A0, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDA5F2EB40, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DDA5F2ECD0, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DDA5F2E140, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DDA5F2E460, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DDA5F2EA50, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DDA5F2E5F0, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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