Task 38655876

Name test_886-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND4050_0
Workunit 31599627
Created 24 Oct 2026, 10:07:01 UTC
Sent 24 Oct 2026, 10:07:07 UTC
Report deadline 29 Oct 2026, 10:07:07 UTC
Received 24 Oct 2026, 10:33:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654886
Run time 23 min 33 sec
CPU time 21 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,871.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.47 MB
Peak swap size 5.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:10:35 (9680): wrapper (7.9.26016): starting
11:10:35 (9680): 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
11:10:36 (9680): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:10:36 (9680): 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
11:33:14 (9680): C:/Windows/system32/cmd.exe exited; CPU time 1272.109375
11:33:14 (9680): 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: 20031253 bytes.
Dumping objects ->
{3835235} normal block at 0x000001B434E06C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001B434E06DD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001B434D37C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000001B434D37BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001B434D37AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000001B436A6C890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001B436A82C00, 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) : {3835146} normal block at 0x000001B434D2DDD0, 8 bytes long.
 Data: <   5&#180;   > 00 00 1D 35 B4 01 00 00 
{3834547} normal block at 0x000001B436A821B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001B434D2DEC0, 8 bytes long.
 Data: <`S&#224;4&#180;   > 60 53 E0 34 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B434D2CE60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B434D264E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001B434D39630, 16 bytes long.
 Data: <&#248;&#165;&#211;4&#180;           > F8 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B434D395E0, 16 bytes long.
 Data: <&#208;&#165;&#211;4&#180;           > D0 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B434D33A20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001B434D3A1C0, 16 bytes long.
 Data: <&#168;&#165;&#211;4&#180;           > A8 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B434D39E00, 16 bytes long.
 Data: < &#165;&#211;4&#180;           > 80 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B434D39A40, 16 bytes long.
 Data: <X&#165;&#211;4&#180;           > 58 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B434D39810, 16 bytes long.
 Data: <0&#165;&#211;4&#180;           > 30 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B434D37D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001B434D397C0, 16 bytes long.
 Data: <&#232;0&#210;4&#180;           > E8 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B434D338A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001B434D3A170, 16 bytes long.
 Data: <&#192;0&#210;4&#180;           > C0 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B434D3A120, 16 bytes long.
 Data: < 0&#210;4&#180;           > 98 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B434D3A0D0, 16 bytes long.
 Data: <p0&#210;4&#180;           > 70 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B434D39590, 16 bytes long.
 Data: <H0&#210;4&#180;           > 48 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B434D399A0, 16 bytes long.
 Data: < 0&#210;4&#180;           > 20 30 D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B434D39950, 16 bytes long.
 Data: <&#248;/&#210;4&#180;           > F8 2F D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B434D33180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001B434D394A0, 16 bytes long.
 Data: <&#208;/&#210;4&#180;           > D0 2F D2 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B434D22FD0, 320 bytes long.
 Data: <&#160;&#148;&#211;4&#180;    1&#211;4&#180;   > A0 94 D3 34 B4 01 00 00 80 31 D3 34 B4 01 00 00 
{280} normal block at 0x000001B434D39450, 16 bytes long.
 Data: < &#165;&#211;4&#180;           > 10 A5 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B434D39A90, 16 bytes long.
 Data: <&#232;&#164;&#211;4&#180;           > E8 A4 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B434D33A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001B434D3A080, 16 bytes long.
 Data: <&#192;&#164;&#211;4&#180;           > C0 A4 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B434D332A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001B434D3A030, 16 bytes long.
 Data: < &#164;&#211;4&#180;           > 08 A4 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B434D39400, 16 bytes long.
 Data: <&#224;&#163;&#211;4&#180;           > E0 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B434D39770, 16 bytes long.
 Data: <&#184;&#163;&#211;4&#180;           > B8 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B434D39E50, 16 bytes long.
 Data: < &#163;&#211;4&#180;           > 90 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B434D393B0, 16 bytes long.
 Data: <h&#163;&#211;4&#180;           > 68 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B434D396D0, 16 bytes long.
 Data: <@&#163;&#211;4&#180;           > 40 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B434D3A210, 16 bytes long.
 Data: <&#208;}&#211;4&#180;           > D0 7D D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B434D37DD0, 40 bytes long.
 Data: < &#162;&#211;4&#180;    &#200;&#166;6&#180;   > 10 A2 D3 34 B4 01 00 00 90 C8 A6 36 B4 01 00 00 
{266} normal block at 0x000001B434D39360, 16 bytes long.
 Data: < &#163;&#211;4&#180;           > 20 A3 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B434D39310, 16 bytes long.
 Data: <&#248;&#162;&#211;4&#180;           > F8 A2 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B434D33720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001B434D3A260, 16 bytes long.
 Data: <&#208;&#162;&#211;4&#180;           > D0 A2 D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B434D3A2D0, 992 bytes long.
 Data: <`&#162;&#211;4&#180;    7&#211;4&#180;   > 60 A2 D3 34 B4 01 00 00 20 37 D3 34 B4 01 00 00 
{98} normal block at 0x000001B434D33120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001B434D2E050, 16 bytes long.
 Data: <  &#211;4&#180;           > 20 7F D3 34 B4 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001B434D37F20, 40 bytes long.
 Data: <P&#224;&#210;4&#180;    1&#211;4&#180;   > 50 E0 D2 34 B4 01 00 00 20 31 D3 34 B4 01 00 00 
{75} normal block at 0x000001B434D2DCE0, 16 bytes long.
 Data: < &#234;&#195;i&#247;           > 80 EA C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B434D2D2E0, 16 bytes long.
 Data: <@&#233;&#195;i&#247;           > 40 E9 C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B434D2D7E0, 16 bytes long.
 Data: <&#248;W&#192;i&#247;           > F8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B434D2D420, 16 bytes long.
 Data: <&#216;W&#192;i&#247;           > D8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B434D2E000, 16 bytes long.
 Data: <P &#192;i&#247;           > 50 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B434D2D290, 16 bytes long.
 Data: <0 &#192;i&#247;           > 30 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B434D2DC40, 16 bytes long.
 Data: <&#224; &#192;i&#247;           > E0 02 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B434D2E140, 16 bytes long.
 Data: <  &#192;i&#247;           > 10 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B434D2D740, 16 bytes long.
 Data: <p &#192;i&#247;           > 70 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B434D2D790, 16 bytes long.
 Data: < &#192;&#190;i&#247;           > 18 C0 BE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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