Task 38677183

Name test_993-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND6641_0
Workunit 31619064
Created 26 Oct 2026, 13:33:10 UTC
Sent 26 Oct 2026, 13:33:12 UTC
Report deadline 31 Oct 2026, 13:33:12 UTC
Received 26 Oct 2026, 15:35:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 53 sec
CPU time 39 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.02 MB
Peak swap size 11.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:53:22 (14416): wrapper (7.9.26016): starting
16:53:22 (14416): 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
16:53:24 (14416): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:53:24 (14416): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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
17:33:34 (14416): C:/Windows/system32/cmd.exe exited; CPU time 2374.656250
17:33:34 (14416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 35994125 bytes.
Dumping objects ->
{3835234} normal block at 0x0000020DA6AE77B0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000020DA6AE7A50, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020DA6AE7190, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000020DA6AE7740, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000020DA6AE76D0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000020DA6A4D000, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000020DA4F5C480, 160 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) : {3835145} normal block at 0x0000020DA4E76BC0, 8 bytes long.
 Data: <  }&#166;    > 00 00 7D A6 0D 02 00 00 
{3834544} normal block at 0x0000020DA4F5BF40, 160 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 0x0000020DA4E76F30, 8 bytes long.
 Data: <&#160;d&#182;&#166;    > A0 64 B6 A6 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020DA4E81370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DA4E7C6D0, 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 0x0000020DA4E821D0, 16 bytes long.
 Data: <xH&#232;&#164;            > 78 48 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DA4E830D0, 16 bytes long.
 Data: <PH&#232;&#164;            > 50 48 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020DA4E7D000, 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 0x0000020DA4E82E50, 16 bytes long.
 Data: <(H&#232;&#164;            > 28 48 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DA4E82E00, 16 bytes long.
 Data: < H&#232;&#164;            > 00 48 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DA4E82EF0, 16 bytes long.
 Data: <&#216;G&#232;&#164;            > D8 47 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DA4E83080, 16 bytes long.
 Data: <&#176;G&#232;&#164;            > B0 47 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DA4E7B4D0, 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 0x0000020DA4E82D60, 16 bytes long.
 Data: <h&#198;&#231;&#164;            > 68 C6 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DA4E7D5A0, 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 0x0000020DA4E82770, 16 bytes long.
 Data: <@&#198;&#231;&#164;            > 40 C6 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DA4E82EA0, 16 bytes long.
 Data: < &#198;&#231;&#164;            > 18 C6 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DA4E83030, 16 bytes long.
 Data: <&#240;&#197;&#231;&#164;            > F0 C5 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DA4E82CC0, 16 bytes long.
 Data: <&#200;&#197;&#231;&#164;            > C8 C5 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020DA4E82AE0, 16 bytes long.
 Data: <&#160;&#197;&#231;&#164;            > A0 C5 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DA4E826D0, 16 bytes long.
 Data: <x&#197;&#231;&#164;            > 78 C5 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020DA4E7CFA0, 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 0x0000020DA4E825E0, 16 bytes long.
 Data: <P&#197;&#231;&#164;            > 50 C5 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DA4E7C550, 320 bytes long.
 Data: <&#224;%&#232;&#164;    &#160;&#207;&#231;&#164;    > E0 25 E8 A4 0D 02 00 00 A0 CF E7 A4 0D 02 00 00 
{269} normal block at 0x0000020DA4E82A40, 16 bytes long.
 Data: < G&#232;&#164;            > 90 47 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DA4E82180, 16 bytes long.
 Data: <hG&#232;&#164;            > 68 47 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DA4E7CBE0, 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 0x0000020DA4E82680, 16 bytes long.
 Data: <@G&#232;&#164;            > 40 47 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DA4E7CDC0, 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 0x0000020DA4E82450, 16 bytes long.
 Data: < F&#232;&#164;            > 88 46 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020DA4E82F90, 16 bytes long.
 Data: <`F&#232;&#164;            > 60 46 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DA4E82590, 16 bytes long.
 Data: <8F&#232;&#164;            > 38 46 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DA4E829F0, 16 bytes long.
 Data: < F&#232;&#164;            > 10 46 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020DA4E82270, 16 bytes long.
 Data: <&#232;E&#232;&#164;            > E8 45 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DA4E82360, 16 bytes long.
 Data: <&#192;E&#232;&#164;            > C0 45 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020DA4E82900, 16 bytes long.
 Data: <&#240;&#179;&#231;&#164;            > F0 B3 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020DA4E7B3F0, 40 bytes long.
 Data: < )&#232;&#164;     &#208;&#164;&#166;    > 00 29 E8 A4 0D 02 00 00 00 D0 A4 A6 0D 02 00 00 
{255} normal block at 0x0000020DA4E82F40, 16 bytes long.
 Data: <&#160;E&#232;&#164;            > A0 45 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020DA4E824A0, 16 bytes long.
 Data: <xE&#232;&#164;            > 78 45 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020DA4E7CB80, 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 0x0000020DA4E829A0, 16 bytes long.
 Data: <PE&#232;&#164;            > 50 45 E8 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020DA4E84550, 992 bytes long.
 Data: <&#160;)&#232;&#164;     &#203;&#231;&#164;    > A0 29 E8 A4 0D 02 00 00 80 CB E7 A4 0D 02 00 00 
{87} normal block at 0x0000020DA4E7D4E0, 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 0x0000020DA4E76B20, 16 bytes long.
 Data: < &#179;&#231;&#164;            > 80 B3 E7 A4 0D 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020DA4E7B380, 40 bytes long.
 Data: < k&#231;&#164;    &#224;&#212;&#231;&#164;    > 20 6B E7 A4 0D 02 00 00 E0 D4 E7 A4 0D 02 00 00 
{64} normal block at 0x0000020DA4E76E40, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DA4E76CB0, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020DA4E77020, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020DA4E765D0, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020DA4E774D0, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020DA4E76DA0, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020DA4E77160, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020DA4E770C0, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020DA4E77480, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020DA4E77430, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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