Task 38688634

Name test_821-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6755_0
Workunit 31629964
Created 28 Oct 2026, 15:16:27 UTC
Sent 28 Oct 2026, 15:16:30 UTC
Report deadline 2 Nov 2026, 15:16:30 UTC
Received 28 Oct 2026, 15:48:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 28 min 43 sec
CPU time 19 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.61 MB
Peak swap size 13.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:18:28 (24744): wrapper (7.9.26016): starting
08:18:28 (24744): 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
08:18:35 (24744): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:37 (24744): 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\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 'C:\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
08:46:48 (24744): C:/Windows/system32/cmd.exe exited; CPU time 1176.890625
08:46:48 (24744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 21158119 bytes.
Dumping objects ->
{3835569} normal block at 0x000001A12598C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001A123B94690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001A123B945B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x000001A123B94B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001A123B94AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x000001A1259D65C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x000001A123BB8EE0, 155 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) : {3835480} normal block at 0x000001A123B8ED80, 8 bytes long.
 Data: <   $&#161;   > 00 00 0B 24 A1 01 00 00 
{3834699} normal block at 0x000001A123BB9420, 155 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 0x000001A123B8E740, 8 bytes long.
 Data: <&#240;&&#166;%&#161;   > F0 26 A6 25 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A123B90EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A123B7F330, 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 0x000001A123B951F0, 16 bytes long.
 Data: <8d&#185;#&#161;           > 38 64 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A123B95E70, 16 bytes long.
 Data: < d&#185;#&#161;           > 10 64 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A123B8FBB0, 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 0x000001A123B95C90, 16 bytes long.
 Data: <&#232;c&#185;#&#161;           > E8 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A123B960A0, 16 bytes long.
 Data: <&#192;c&#185;#&#161;           > C0 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A123B95DD0, 16 bytes long.
 Data: < c&#185;#&#161;           > 98 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A123B95150, 16 bytes long.
 Data: <pc&#185;#&#161;           > 70 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A123B948C0, 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 0x000001A123B95B50, 16 bytes long.
 Data: <H&#229;&#184;#&#161;           > 48 E5 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A123B8FD30, 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 0x000001A123B95BA0, 16 bytes long.
 Data: < &#229;&#184;#&#161;           > 20 E5 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A123B952E0, 16 bytes long.
 Data: <&#248;&#228;&#184;#&#161;           > F8 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A123B95920, 16 bytes long.
 Data: <&#208;&#228;&#184;#&#161;           > D0 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A123B95650, 16 bytes long.
 Data: <&#168;&#228;&#184;#&#161;           > A8 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A123B95C40, 16 bytes long.
 Data: < &#228;&#184;#&#161;           > 80 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A123B96050, 16 bytes long.
 Data: <X&#228;&#184;#&#161;           > 58 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A123B8F7F0, 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 0x000001A123B951A0, 16 bytes long.
 Data: <0&#228;&#184;#&#161;           > 30 E4 B8 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A123B8E430, 320 bytes long.
 Data: <&#160;Q&#185;#&#161;   &#240;&#247;&#184;#&#161;   > A0 51 B9 23 A1 01 00 00 F0 F7 B8 23 A1 01 00 00 
{276} normal block at 0x000001A123B955B0, 16 bytes long.
 Data: <Pc&#185;#&#161;           > 50 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A123B95F60, 16 bytes long.
 Data: <(c&#185;#&#161;           > 28 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A123B8F8B0, 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 0x000001A123B95BF0, 16 bytes long.
 Data: < c&#185;#&#161;           > 00 63 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A123B90510, 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 0x000001A123B95D80, 16 bytes long.
 Data: <Hb&#185;#&#161;           > 48 62 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A123B95D30, 16 bytes long.
 Data: < b&#185;#&#161;           > 20 62 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A123B958D0, 16 bytes long.
 Data: <&#248;a&#185;#&#161;           > F8 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A123B95AB0, 16 bytes long.
 Data: <&#208;a&#185;#&#161;           > D0 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A123B95A10, 16 bytes long.
 Data: <&#168;a&#185;#&#161;           > A8 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A123B95A60, 16 bytes long.
 Data: < a&#185;#&#161;           > 80 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A123B95E20, 16 bytes long.
 Data: < G&#185;#&#161;           > 00 47 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A123B94700, 40 bytes long.
 Data: < ^&#185;#&#161;   &#192;e %&#161;   > 20 5E B9 23 A1 01 00 00 C0 65 9D 25 A1 01 00 00 
{262} normal block at 0x000001A123B95B00, 16 bytes long.
 Data: <`a&#185;#&#161;           > 60 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A123B95560, 16 bytes long.
 Data: <8a&#185;#&#161;           > 38 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A123B8FC70, 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 0x000001A123B96000, 16 bytes long.
 Data: < a&#185;#&#161;           > 10 61 B9 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A123B96110, 992 bytes long.
 Data: < `&#185;#&#161;   p&#252;&#184;#&#161;   > 00 60 B9 23 A1 01 00 00 70 FC B8 23 A1 01 00 00 
{94} normal block at 0x000001A123B90150, 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 0x000001A123B8E6F0, 16 bytes long.
 Data: < &#194;&#183;#&#161;           > 10 C2 B7 23 A1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A123B7C210, 40 bytes long.
 Data: <&#240;&#230;&#184;#&#161;   P &#185;#&#161;   > F0 E6 B8 23 A1 01 00 00 50 01 B9 23 A1 01 00 00 
{71} normal block at 0x000001A123B8E790, 16 bytes long.
 Data: < &#234;#A&#247;           > 80 EA 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A123B8EAB0, 16 bytes long.
 Data: <@&#233;#A&#247;           > 40 E9 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A123B8EA10, 16 bytes long.
 Data: <&#248;W A&#247;           > F8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A123B8EB50, 16 bytes long.
 Data: <&#216;W A&#247;           > D8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A123B8EBF0, 16 bytes long.
 Data: <P  A&#247;           > 50 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A123B8F140, 16 bytes long.
 Data: <0  A&#247;           > 30 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A123B8F0F0, 16 bytes long.
 Data: <&#224;  A&#247;           > E0 02 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A123B8F550, 16 bytes long.
 Data: <   A&#247;           > 10 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A123B8F4B0, 16 bytes long.
 Data: <p  A&#247;           > 70 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A123B8EBA0, 16 bytes long.
 Data: < &#192; A&#247;           > 18 C0 1E 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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