Task 38683109

Name test_45-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND7240_1
Workunit 31624612
Created 27 Oct 2026, 10:28:24 UTC
Sent 27 Oct 2026, 10:28:33 UTC
Report deadline 1 Nov 2026, 10:28:33 UTC
Received 27 Oct 2026, 11:55:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 43 min 51 sec
CPU time 42 min 2 sec
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 705.40 MB
Peak swap size 9.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:12:17 (22344): wrapper (7.9.26016): starting
12:12:17 (22344): 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
12:12:18 (22344): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:12:18 (22344): 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
12:54:47 (22344): C:/Windows/system32/cmd.exe exited; CPU time 2522.078125
12:54:47 (22344): 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: 47427501 bytes.
Dumping objects ->
{3835207} normal block at 0x000001A470B74B10, 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 0x000001A470B74AA0, 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 0x000001A470B74A30, 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 0x000001A470B749C0, 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 0x000001A470B74950, 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 0x000001A472935BB0, 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 0x000001A472988A90, 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 0x000001A470B6E480, 8 bytes long.
 Data: <   q&#164;   > 00 00 07 71 A4 01 00 00 
{3834522} normal block at 0x000001A472988F60, 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 0x000001A470B6E520, 8 bytes long.
 Data: <&#176;&#214;&#181;p&#164;   > B0 D6 B5 70 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A470B709A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A470B65B40, 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 0x000001A470B75310, 16 bytes long.
 Data: <&#168;`&#183;p&#164;           > A8 60 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A470B75AE0, 16 bytes long.
 Data: < `&#183;p&#164;           > 80 60 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A470B6F550, 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 0x000001A470B75770, 16 bytes long.
 Data: <X`&#183;p&#164;           > 58 60 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A470B75D10, 16 bytes long.
 Data: <0`&#183;p&#164;           > 30 60 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A470B75CC0, 16 bytes long.
 Data: < `&#183;p&#164;           > 08 60 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A470B75C20, 16 bytes long.
 Data: <&#224;_&#183;p&#164;           > E0 5F B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A470B745D0, 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 0x000001A470B74F50, 16 bytes long.
 Data: <h&#180;&#181;p&#164;           > 68 B4 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A470B6FCD0, 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 0x000001A470B75590, 16 bytes long.
 Data: <@&#180;&#181;p&#164;           > 40 B4 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A470B75C70, 16 bytes long.
 Data: < &#180;&#181;p&#164;           > 18 B4 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A470B75040, 16 bytes long.
 Data: <&#240;&#179;&#181;p&#164;           > F0 B3 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A470B75950, 16 bytes long.
 Data: <&#200;&#179;&#181;p&#164;           > C8 B3 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A470B75900, 16 bytes long.
 Data: <&#160;&#179;&#181;p&#164;           > A0 B3 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A470B752C0, 16 bytes long.
 Data: <x&#179;&#181;p&#164;           > 78 B3 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A470B6F9D0, 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 0x000001A470B75A90, 16 bytes long.
 Data: <P&#179;&#181;p&#164;           > 50 B3 B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A470B5B350, 320 bytes long.
 Data: < Z&#183;p&#164;   &#208;&#249;&#182;p&#164;   > 90 5A B7 70 A4 01 00 00 D0 F9 B6 70 A4 01 00 00 
{269} normal block at 0x000001A470B74FF0, 16 bytes long.
 Data: <&#192;_&#183;p&#164;           > C0 5F B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A470B759F0, 16 bytes long.
 Data: < _&#183;p&#164;           > 98 5F B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A470B6FC70, 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 0x000001A470B75130, 16 bytes long.
 Data: <p_&#183;p&#164;           > 70 5F B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A470B6FC10, 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 0x000001A470B750E0, 16 bytes long.
 Data: <&#184;^&#183;p&#164;           > B8 5E B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A470B74FA0, 16 bytes long.
 Data: < ^&#183;p&#164;           > 90 5E B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A470B759A0, 16 bytes long.
 Data: <h^&#183;p&#164;           > 68 5E B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A470B75180, 16 bytes long.
 Data: <@^&#183;p&#164;           > 40 5E B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A470B75680, 16 bytes long.
 Data: < ^&#183;p&#164;           > 18 5E B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A470B75270, 16 bytes long.
 Data: <&#240;]&#183;p&#164;           > F0 5D B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A470B74EB0, 16 bytes long.
 Data: <&#176;F&#183;p&#164;           > B0 46 B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A470B746B0, 40 bytes long.
 Data: <&#176;N&#183;p&#164;   &#176;[&#147;r&#164;   > B0 4E B7 70 A4 01 00 00 B0 5B 93 72 A4 01 00 00 
{255} normal block at 0x000001A470B75810, 16 bytes long.
 Data: <&#208;]&#183;p&#164;           > D0 5D B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A470B75BD0, 16 bytes long.
 Data: <&#168;]&#183;p&#164;           > A8 5D B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A470B6F970, 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 0x000001A470B753B0, 16 bytes long.
 Data: < ]&#183;p&#164;           > 80 5D B7 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A470B75D80, 992 bytes long.
 Data: <&#176;S&#183;p&#164;   p&#249;&#182;p&#164;   > B0 53 B7 70 A4 01 00 00 70 F9 B6 70 A4 01 00 00 
{87} normal block at 0x000001A470B6FB50, 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 0x000001A470B6E570, 16 bytes long.
 Data: <&#240;&#237;&#181;p&#164;           > F0 ED B5 70 A4 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001A470B5EDF0, 40 bytes long.
 Data: <p&#229;&#182;p&#164;   P&#251;&#182;p&#164;   > 70 E5 B6 70 A4 01 00 00 50 FB B6 70 A4 01 00 00 
{64} normal block at 0x000001A470B6ED90, 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 0x000001A470B6EA20, 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 0x000001A470B6EC50, 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 0x000001A470B6E890, 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 0x000001A470B6E3E0, 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 0x000001A470B6EC00, 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 0x000001A470B6E200, 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 0x000001A470B6EDE0, 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 0x000001A470B6EAC0, 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 0x000001A470B6EBB0, 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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