Task 38652686

Name test_291-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND9472_0
Workunit 31596808
Created 24 Oct 2026, 4:20:14 UTC
Sent 24 Oct 2026, 4:28:56 UTC
Report deadline 29 Oct 2026, 4:28:56 UTC
Received 24 Oct 2026, 6:25:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653984
Run time 1 hours 27 min 53 sec
CPU time 1 hours 23 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,792.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 896.34 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:56:46 (5680): wrapper (7.9.26016): starting
09:56:46 (5680): 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
09:56:48 (5680): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:48 (5680): 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\3\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\3\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
11:23:02 (5680): C:/Windows/system32/cmd.exe exited; CPU time 4982.984375
11:23:02 (5680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 64598045 bytes.
Dumping objects ->
{3835460} normal block at 0x0000027DA6DC9990, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000027DA6DC9A70, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000027DA6DA47A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x0000027DA6DA46C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000027DA6DA4650, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x0000027DA8A48030, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x0000027DA6DEE200, 141 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) : {3835371} normal block at 0x0000027DA6DA0230, 8 bytes long.
 Data: <  &#213;&#166;}   > 00 00 D5 A6 7D 02 00 00 
{3834653} normal block at 0x0000027DA6DEE540, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000027DA6D9FF60, 8 bytes long.
 Data: <&#240; &#223;&#166;}   > F0 06 DF A6 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027DA6DA07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027DA6D8F7D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000027DA6DA62D0, 16 bytes long.
 Data: <xS&#218;&#166;}           > 78 53 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027DA6DA5560, 16 bytes long.
 Data: <PS&#218;&#166;}           > 50 53 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027DA6D9E8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000027DA6DA6190, 16 bytes long.
 Data: <(S&#218;&#166;}           > 28 53 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027DA6DA60F0, 16 bytes long.
 Data: < S&#218;&#166;}           > 00 53 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027DA6DA5DD0, 16 bytes long.
 Data: <&#216;R&#218;&#166;}           > D8 52 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027DA6DA5FB0, 16 bytes long.
 Data: <&#176;R&#218;&#166;}           > B0 52 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027DA6DA4810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000027DA6DA6320, 16 bytes long.
 Data: <&#168;&#181;&#216;&#166;}           > A8 B5 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027DA6D9EC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000027DA6DA5740, 16 bytes long.
 Data: < &#181;&#216;&#166;}           > 80 B5 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027DA6DA56F0, 16 bytes long.
 Data: <X&#181;&#216;&#166;}           > 58 B5 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027DA6DA56A0, 16 bytes long.
 Data: <0&#181;&#216;&#166;}           > 30 B5 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027DA6DA5510, 16 bytes long.
 Data: < &#181;&#216;&#166;}           > 08 B5 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027DA6DA5A10, 16 bytes long.
 Data: <&#224;&#180;&#216;&#166;}           > E0 B4 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027DA6DA6370, 16 bytes long.
 Data: <&#184;&#180;&#216;&#166;}           > B8 B4 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027DA6D9EF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000027DA6DA6230, 16 bytes long.
 Data: < &#180;&#216;&#166;}           > 90 B4 D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027DA6D8B490, 320 bytes long.
 Data: <0b&#218;&#166;}    &#239;&#217;&#166;}   > 30 62 DA A6 7D 02 00 00 10 EF D9 A6 7D 02 00 00 
{274} normal block at 0x0000027DA6DA59C0, 16 bytes long.
 Data: < R&#218;&#166;}           > 90 52 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027DA6DA6140, 16 bytes long.
 Data: <hR&#218;&#166;}           > 68 52 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027DA6D9F1B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000027DA6DA5650, 16 bytes long.
 Data: <@R&#218;&#166;}           > 40 52 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027DA6D9F150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000027DA6DA61E0, 16 bytes long.
 Data: < Q&#218;&#166;}           > 88 51 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027DA6DA5BA0, 16 bytes long.
 Data: <`Q&#218;&#166;}           > 60 51 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027DA6DA6280, 16 bytes long.
 Data: <8Q&#218;&#166;}           > 38 51 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027DA6DA5F60, 16 bytes long.
 Data: < Q&#218;&#166;}           > 10 51 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027DA6DA5D80, 16 bytes long.
 Data: <&#232;P&#218;&#166;}           > E8 50 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027DA6D9F6F0, 16 bytes long.
 Data: <&#192;P&#218;&#166;}           > C0 50 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027DA6DA0460, 16 bytes long.
 Data: < E&#218;&#166;}           > 00 45 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027DA6DA4500, 40 bytes long.
 Data: <` &#218;&#166;}   0 &#164;&#168;}   > 60 04 DA A6 7D 02 00 00 30 80 A4 A8 7D 02 00 00 
{260} normal block at 0x0000027DA6D9FEC0, 16 bytes long.
 Data: <&#160;P&#218;&#166;}           > A0 50 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027DA6D9FE70, 16 bytes long.
 Data: <xP&#218;&#166;}           > 78 50 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027DA6D9E550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000027DA6D9F920, 16 bytes long.
 Data: <PP&#218;&#166;}           > 50 50 DA A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027DA6DA5050, 992 bytes long.
 Data: < &#249;&#217;&#166;}   P&#229;&#217;&#166;}   > 20 F9 D9 A6 7D 02 00 00 50 E5 D9 A6 7D 02 00 00 
{92} normal block at 0x0000027DA6D9F2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000027DA6D9F650, 16 bytes long.
 Data: <&#208;&#254;&#216;&#166;}           > D0 FE D8 A6 7D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027DA6D8FED0, 40 bytes long.
 Data: <P&#246;&#217;&#166;}   &#208;&#242;&#217;&#166;}   > 50 F6 D9 A6 7D 02 00 00 D0 F2 D9 A6 7D 02 00 00 
{69} normal block at 0x0000027DA6DA0190, 16 bytes long.
 Data: < &#234;&#233;i&#247;           > 80 EA E9 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027DA6D9FA10, 16 bytes long.
 Data: <@&#233;&#233;i&#247;           > 40 E9 E9 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027DA6DA0410, 16 bytes long.
 Data: <&#248;W&#230;i&#247;           > F8 57 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027DA6D9FA60, 16 bytes long.
 Data: <&#216;W&#230;i&#247;           > D8 57 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027DA6D9F6A0, 16 bytes long.
 Data: <P &#230;i&#247;           > 50 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027DA6D9F9C0, 16 bytes long.
 Data: <0 &#230;i&#247;           > 30 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027DA6D9F790, 16 bytes long.
 Data: <&#224; &#230;i&#247;           > E0 02 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027DA6D9F5B0, 16 bytes long.
 Data: <  &#230;i&#247;           > 10 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027DA6DA04B0, 16 bytes long.
 Data: <p &#230;i&#247;           > 70 04 E6 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027DA6D9F880, 16 bytes long.
 Data: < &#192;&#228;i&#247;           > 18 C0 E4 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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