Task 38683511

Name test_63-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3110_0
Workunit 31625065
Created 27 Oct 2026, 12:05:37 UTC
Sent 27 Oct 2026, 12:05:40 UTC
Report deadline 1 Nov 2026, 12:05:40 UTC
Received 27 Oct 2026, 14:53:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 44 min 29 sec
CPU time 40 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.54 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:09:27 (10956): wrapper (7.9.26016): starting
09:09:27 (10956): 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
09:09:34 (10956): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:09:34 (10956): 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\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 'D:\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
09:52:51 (10956): C:/Windows/system32/cmd.exe exited; CPU time 2430.656250
09:52:51 (10956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 41330239 bytes.
Dumping objects ->
{3835319} normal block at 0x000001DF19BB69D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000001DF19BB6420, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001DF19BB6490, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000001DF17EBD720, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001DF17EBD8E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000001DF19ACC300, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001DF19BB9240, 135 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) : {3835230} normal block at 0x000001DF17EB7840, 8 bytes long.
 Data: <    &#223;   > 00 00 8F 19 DF 01 00 00 
{3834589} normal block at 0x000001DF19BB93E0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001DF17EB72A0, 8 bytes long.
 Data: <@P&#187; &#223;   > 40 50 BB 19 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DF17EC09E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF17EAB3A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001DF17EC26A0, 16 bytes long.
 Data: <(@&#236; &#223;           > 28 40 EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF17EC19D0, 16 bytes long.
 Data: < @&#236; &#223;           > 00 40 EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DF17EBB870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001DF17EC2650, 16 bytes long.
 Data: <&#216;?&#236; &#223;           > D8 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF17EC2290, 16 bytes long.
 Data: <&#176;?&#236; &#223;           > B0 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF17EC21F0, 16 bytes long.
 Data: < ?&#236; &#223;           > 88 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF17EC20B0, 16 bytes long.
 Data: <`?&#236; &#223;           > 60 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF17EBDB10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001DF17EC2060, 16 bytes long.
 Data: <H&#210;&#235; &#223;           > 48 D2 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF17EBBC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001DF17EC1930, 16 bytes long.
 Data: < &#210;&#235; &#223;           > 20 D2 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF17EC25B0, 16 bytes long.
 Data: <&#248;&#209;&#235; &#223;           > F8 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF17EC2010, 16 bytes long.
 Data: <&#208;&#209;&#235; &#223;           > D0 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF17EC1FC0, 16 bytes long.
 Data: <&#168;&#209;&#235; &#223;           > A8 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF17EC1F70, 16 bytes long.
 Data: < &#209;&#235; &#223;           > 80 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF17EC2560, 16 bytes long.
 Data: <X&#209;&#235; &#223;           > 58 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF17EBC470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001DF17EC1AC0, 16 bytes long.
 Data: <0&#209;&#235; &#223;           > 30 D1 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF17EBD130, 320 bytes long.
 Data: <&#192; &#236; &#223;   p&#196;&#235; &#223;   > C0 1A EC 17 DF 01 00 00 70 C4 EB 17 DF 01 00 00 
{270} normal block at 0x000001DF17EC2790, 16 bytes long.
 Data: <@?&#236; &#223;           > 40 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF17EC24C0, 16 bytes long.
 Data: < ?&#236; &#223;           > 18 3F EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF17EBB990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001DF17EC1E80, 16 bytes long.
 Data: <&#240;>&#236; &#223;           > F0 3E EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF17EBBBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001DF17EC2420, 16 bytes long.
 Data: <8>&#236; &#223;           > 38 3E EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DF17EC1E30, 16 bytes long.
 Data: < >&#236; &#223;           > 10 3E EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF17EC1A20, 16 bytes long.
 Data: <&#232;=&#236; &#223;           > E8 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF17EC2150, 16 bytes long.
 Data: <&#192;=&#236; &#223;           > C0 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF17EC1D90, 16 bytes long.
 Data: < =&#236; &#223;           > 98 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF17EC2330, 16 bytes long.
 Data: <p=&#236; &#223;           > 70 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DF17EC2240, 16 bytes long.
 Data: <`&#220;&#235; &#223;           > 60 DC EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DF17EBDC60, 40 bytes long.
 Data: <@"&#236; &#223;    &#195;&#172; &#223;   > 40 22 EC 17 DF 01 00 00 00 C3 AC 19 DF 01 00 00 
{256} normal block at 0x000001DF17EC2600, 16 bytes long.
 Data: <P=&#236; &#223;           > 50 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DF17EC22E0, 16 bytes long.
 Data: <(=&#236; &#223;           > 28 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DF17EBC410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001DF17EC2510, 16 bytes long.
 Data: < =&#236; &#223;           > 00 3D EC 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DF17EC3D00, 992 bytes long.
 Data: < %&#236; &#223;    &#196;&#235; &#223;   > 10 25 EC 17 DF 01 00 00 10 C4 EB 17 DF 01 00 00 
{88} normal block at 0x000001DF17EBC050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001DF17EB7700, 16 bytes long.
 Data: < &#216;&#235; &#223;           > 00 D8 EB 17 DF 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DF17EBD800, 40 bytes long.
 Data: < w&#235; &#223;   P&#192;&#235; &#223;   > 00 77 EB 17 DF 01 00 00 50 C0 EB 17 DF 01 00 00 
{65} normal block at 0x000001DF17EB69E0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF17EB6DA0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DF17EB7160, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF17EB6AD0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF17EB6DF0, 16 bytes long.
 Data: <P   &#247;           > 50 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DF17EB7570, 16 bytes long.
 Data: <0   &#247;           > 30 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DF17EB7520, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DF17EB6C10, 16 bytes long.
 Data: <    &#247;           > 10 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DF17EB7110, 16 bytes long.
 Data: <p   &#247;           > 70 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DF17EB77A0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 17 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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