Task 38659386

Name test_1422-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2283_0
Workunit 31602936
Created 24 Oct 2026, 13:24:47 UTC
Sent 24 Oct 2026, 15:19:43 UTC
Report deadline 29 Oct 2026, 15:19:43 UTC
Received 25 Oct 2026, 12:20:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 18 min 22 sec
CPU time 16 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.18 MB
Peak swap size 3.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:29:07 (15100): wrapper (7.9.26016): starting
23:29:07 (15100): 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
23:29:24 (15100): Library/usr/bin/tar.exe exited; CPU time 0.078125
23:29:24 (15100): 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
23:46:48 (15100): C:/Windows/system32/cmd.exe exited; CPU time 985.156250
23:46:48 (15100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 19657255 bytes.
Dumping objects ->
{3835168} normal block at 0x000001FE3A9834C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001FE38C25090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001FE38C24AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835135} normal block at 0x000001FE38C25020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x000001FE38C24F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835093} normal block at 0x000001FE3A928F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835080} normal block at 0x000001FE38C1ED30, 8 bytes long.
 Data: <   9&#254;   > 00 00 0D 39 FE 01 00 00 
{3833939} normal block at 0x000001FE38C1E560, 8 bytes long.
 Data: <&#176;&#228;&#131;:&#254;   > B0 E4 83 3A FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001FE38C1FB60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE38C15AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001FE38C26230, 16 bytes long.
 Data: <XU&#194;8&#254;           > 58 55 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE38C26370, 16 bytes long.
 Data: <0U&#194;8&#254;           > 30 55 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE38C22020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001FE38C25F60, 16 bytes long.
 Data: < U&#194;8&#254;           > 08 55 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE38C25E70, 16 bytes long.
 Data: <&#224;T&#194;8&#254;           > E0 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE38C265F0, 16 bytes long.
 Data: <&#184;T&#194;8&#254;           > B8 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE38C25BA0, 16 bytes long.
 Data: <&#144;T&#194;8&#254;           > 90 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE38C25100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001FE38C25B50, 16 bytes long.
 Data: < &#180;&#192;8&#254;           > 08 B4 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE38C21900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001FE38C25CE0, 16 bytes long.
 Data: <&#224;&#179;&#192;8&#254;           > E0 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE38C263C0, 16 bytes long.
 Data: <&#184;&#179;&#192;8&#254;           > B8 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE38C25A60, 16 bytes long.
 Data: <&#144;&#179;&#192;8&#254;           > 90 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE38C260F0, 16 bytes long.
 Data: <h&#179;&#192;8&#254;           > 68 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE38C262D0, 16 bytes long.
 Data: <@&#179;&#192;8&#254;           > 40 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE38C25D30, 16 bytes long.
 Data: < &#179;&#192;8&#254;           > 18 B3 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE38C21420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001FE38C25DD0, 16 bytes long.
 Data: <&#240;&#178;&#192;8&#254;           > F0 B2 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE38C0B2F0, 320 bytes long.
 Data: <&#208;]&#194;8&#254;     &#194;8&#254;   > D0 5D C2 38 FE 01 00 00 20 14 C2 38 FE 01 00 00 
{265} normal block at 0x000001FE38C258D0, 16 bytes long.
 Data: <pT&#194;8&#254;           > 70 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE38C26500, 16 bytes long.
 Data: <HT&#194;8&#254;           > 48 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE38C213C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001FE38C25A10, 16 bytes long.
 Data: < T&#194;8&#254;           > 20 54 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE38C21CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001FE38C26460, 16 bytes long.
 Data: <hS&#194;8&#254;           > 68 53 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FE38C26280, 16 bytes long.
 Data: <@S&#194;8&#254;           > 40 53 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE38C264B0, 16 bytes long.
 Data: < S&#194;8&#254;           > 18 53 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FE38C25C90, 16 bytes long.
 Data: <&#240;R&#194;8&#254;           > F0 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FE38C1EDD0, 16 bytes long.
 Data: <&#200;R&#194;8&#254;           > C8 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FE38C1E8D0, 16 bytes long.
 Data: <&#160;R&#194;8&#254;           > A0 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FE38C1ECE0, 16 bytes long.
 Data: <0L&#194;8&#254;           > 30 4C C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FE38C24C30, 40 bytes long.
 Data: <&#224;&#236;&#193;8&#254;    &#143;&#146;:&#254;   > E0 EC C1 38 FE 01 00 00 00 8F 92 3A FE 01 00 00 
{251} normal block at 0x000001FE38C1F140, 16 bytes long.
 Data: <&#128;R&#194;8&#254;           > 80 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FE38C1E5B0, 16 bytes long.
 Data: <XR&#194;8&#254;           > 58 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001FE38C21F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001FE38C1E380, 16 bytes long.
 Data: <0R&#194;8&#254;           > 30 52 C2 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001FE38C25230, 992 bytes long.
 Data: <&#128;&#227;&#193;8&#254;     &#194;8&#254;   > 80 E3 C1 38 FE 01 00 00 00 1F C2 38 FE 01 00 00 
{83} normal block at 0x000001FE38C217E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001FE38C1E4C0, 16 bytes long.
 Data: <&#224;&#197;&#192;8&#254;           > E0 C5 C0 38 FE 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001FE38C0C5E0, 40 bytes long.
 Data: <&#192;&#228;&#193;8&#254;   &#224; &#194;8&#254;   > C0 E4 C1 38 FE 01 00 00 E0 17 C2 38 FE 01 00 00 
{60} normal block at 0x000001FE38C1E740, 16 bytes long.
 Data: <&#128;&#234;&#198; &#247;           > 80 EA C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FE38C1F190, 16 bytes long.
 Data: <@&#233;&#198; &#247;           > 40 E9 C6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FE38C1EAB0, 16 bytes long.
 Data: <&#248;W&#195; &#247;           > F8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FE38C1E600, 16 bytes long.
 Data: <&#216;W&#195; &#247;           > D8 57 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FE38C1F0F0, 16 bytes long.
 Data: <P &#195; &#247;           > 50 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FE38C1E470, 16 bytes long.
 Data: <0 &#195; &#247;           > 30 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FE38C1EFB0, 16 bytes long.
 Data: <&#224; &#195; &#247;           > E0 02 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001FE38C1EB50, 16 bytes long.
 Data: <  &#195; &#247;           > 10 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001FE38C1F050, 16 bytes long.
 Data: <p &#195; &#247;           > 70 04 C3 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001FE38C1EC90, 16 bytes long.
 Data: < &#192;&#193; &#247;           > 18 C0 C1 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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