Task 38685030

Name test_776-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7159_0
Workunit 31626519
Created 27 Oct 2026, 19:03:22 UTC
Sent 27 Oct 2026, 19:03:45 UTC
Report deadline 1 Nov 2026, 19:03:45 UTC
Received 27 Oct 2026, 20:57:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 1 hours 45 min 34 sec
CPU time 1 hours 45 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.58 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:05:34 (57920): wrapper (7.9.26016): starting
13:05:34 (57920): 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
13:05:35 (57920): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:35 (57920): 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\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 'C:\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
14:57:23 (57920): C:/Windows/system32/cmd.exe exited; CPU time 6334.000000
14:57:23 (57920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 141394975 bytes.
Dumping objects ->
{3835232} normal block at 0x000001D6A421D1C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001D6A25A4C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001D6A25A4C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001D6A25A4CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001D6A25A4D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001D6A42646A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001D6A2609F10, 140 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) : {3835143} normal block at 0x000001D6A259F500, 8 bytes long.
 Data: <   &#162;&#214;   > 00 00 9D A2 D6 01 00 00 
{3834543} normal block at 0x000001D6A260AA70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D6A259F320, 8 bytes long.
 Data: <`J/&#164;&#214;   > 60 4A 2F A4 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D6A25A13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D6A2596DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D6A25A5C40, 16 bytes long.
 Data: <&#248;gZ&#162;&#214;           > F8 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D6A25A63C0, 16 bytes long.
 Data: <&#208;gZ&#162;&#214;           > D0 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6A25A0750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D6A25A5A10, 16 bytes long.
 Data: <&#168;gZ&#162;&#214;           > A8 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6A25A60F0, 16 bytes long.
 Data: < gZ&#162;&#214;           > 80 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6A25A5E20, 16 bytes long.
 Data: <XgZ&#162;&#214;           > 58 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6A25A59C0, 16 bytes long.
 Data: <0gZ&#162;&#214;           > 30 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6A25A49E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D6A25A60A0, 16 bytes long.
 Data: <&#200;&#231;Y&#162;&#214;           > C8 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6A259FDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D6A25A5830, 16 bytes long.
 Data: <&#160;&#231;Y&#162;&#214;           > A0 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D6A25A6050, 16 bytes long.
 Data: <x&#231;Y&#162;&#214;           > 78 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D6A25A5B00, 16 bytes long.
 Data: <P&#231;Y&#162;&#214;           > 50 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6A25A61E0, 16 bytes long.
 Data: <(&#231;Y&#162;&#214;           > 28 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6A25A5560, 16 bytes long.
 Data: < &#231;Y&#162;&#214;           > 00 E7 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6A25A6000, 16 bytes long.
 Data: <&#216;&#230;Y&#162;&#214;           > D8 E6 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6A25A0570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D6A25A5600, 16 bytes long.
 Data: <&#176;&#230;Y&#162;&#214;           > B0 E6 59 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6A259E6B0, 320 bytes long.
 Data: < VZ&#162;&#214;   p Z&#162;&#214;   > 00 56 5A A2 D6 01 00 00 70 05 5A A2 D6 01 00 00 
{276} normal block at 0x000001D6A25A5FB0, 16 bytes long.
 Data: < gZ&#162;&#214;           > 10 67 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6A25A5920, 16 bytes long.
 Data: <&#232;fZ&#162;&#214;           > E8 66 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6A25A00F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D6A25A5AB0, 16 bytes long.
 Data: <&#192;fZ&#162;&#214;           > C0 66 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6A259FB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D6A25A5D80, 16 bytes long.
 Data: < fZ&#162;&#214;           > 08 66 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6A25A58D0, 16 bytes long.
 Data: <&#224;eZ&#162;&#214;           > E0 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6A25A6370, 16 bytes long.
 Data: <&#184;eZ&#162;&#214;           > B8 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6A25A5D30, 16 bytes long.
 Data: < eZ&#162;&#214;           > 90 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6A25A5790, 16 bytes long.
 Data: <heZ&#162;&#214;           > 68 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6A25A5F10, 16 bytes long.
 Data: <@eZ&#162;&#214;           > 40 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6A25A5DD0, 16 bytes long.
 Data: <pIZ&#162;&#214;           > 70 49 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6A25A4970, 40 bytes long.
 Data: <&#208;]Z&#162;&#214;   &#160;F&&#164;&#214;   > D0 5D 5A A2 D6 01 00 00 A0 46 26 A4 D6 01 00 00 
{262} normal block at 0x000001D6A25A5EC0, 16 bytes long.
 Data: < eZ&#162;&#214;           > 20 65 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6A25A57E0, 16 bytes long.
 Data: <&#248;dZ&#162;&#214;           > F8 64 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6A25A07B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D6A25A6190, 16 bytes long.
 Data: <&#208;dZ&#162;&#214;           > D0 64 5A A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6A25A64D0, 992 bytes long.
 Data: < aZ&#162;&#214;   &#176; Z&#162;&#214;   > 90 61 5A A2 D6 01 00 00 B0 07 5A A2 D6 01 00 00 
{94} normal block at 0x000001D6A259FA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D6A259EFB0, 16 bytes long.
 Data: <&#192;&#230;X&#162;&#214;           > C0 E6 58 A2 D6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D6A258E6C0, 40 bytes long.
 Data: <&#176;&#239;Y&#162;&#214;   0&#250;Y&#162;&#214;   > B0 EF 59 A2 D6 01 00 00 30 FA 59 A2 D6 01 00 00 
{71} normal block at 0x000001D6A259EDD0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 17 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D6A259F6E0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 17 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D6A259EBA0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6A259F5A0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6A259F370, 16 bytes long.
 Data: <P   &#247;           > 50 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6A259F000, 16 bytes long.
 Data: <0   &#247;           > 30 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6A259EE70, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6A259F190, 16 bytes long.
 Data: <    &#247;           > 10 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6A259F0F0, 16 bytes long.
 Data: <p   &#247;           > 70 04 14 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6A259EA60, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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