Task 38665865

Name test_540-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND5545_0
Workunit 31608912
Created 25 Oct 2026, 1:41:15 UTC
Sent 25 Oct 2026, 1:57:48 UTC
Report deadline 30 Oct 2026, 1:57:48 UTC
Received 27 Oct 2026, 10:31:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653984
Run time 1 hours 38 min 28 sec
CPU time 1 hours 32 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,792.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 877.08 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:51:53 (14708): wrapper (7.9.26016): starting
13:51:53 (14708): 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
13:51:56 (14708): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:56 (14708): 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\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 'D:\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
15:28:58 (14708): C:/Windows/system32/cmd.exe exited; CPU time 5530.062500
15:28:58 (14708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 73663359 bytes.
Dumping objects ->
{3835460} normal block at 0x0000019EA1209BC0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000019EA1208FF0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000019EA11E4A40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x0000019EA11E48F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000019EA11E47A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x0000019EA2EE36B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x0000019EA122EF00, 141 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) : {3835371} normal block at 0x0000019EA11DF7E0, 8 bytes long.
 Data: <  &#205;&#162;&#158;   > 00 00 CD A2 9E 01 00 00 
{3834653} normal block at 0x0000019EA122EA20, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019EA11DFB00, 8 bytes long.
 Data: <&#240; #&#161;&#158;   > F0 06 23 A1 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019EA11E0F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019EA11CF860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019EA11E5EC0, 16 bytes long.
 Data: <xS &#161;&#158;           > 78 53 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019EA11E55B0, 16 bytes long.
 Data: <PS &#161;&#158;           > 50 53 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019EA11DEC10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019EA11E54C0, 16 bytes long.
 Data: <(S &#161;&#158;           > 28 53 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019EA11E60A0, 16 bytes long.
 Data: < S &#161;&#158;           > 00 53 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019EA11E5C90, 16 bytes long.
 Data: <&#216;R &#161;&#158;           > D8 52 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019EA11E6000, 16 bytes long.
 Data: <&#176;R &#161;&#158;           > B0 52 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019EA11E4B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019EA11E5650, 16 bytes long.
 Data: <&#168;&#181; &#161;&#158;           > A8 B5 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EA11DE6D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019EA11E6050, 16 bytes long.
 Data: < &#181; &#161;&#158;           > 80 B5 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019EA11E5F60, 16 bytes long.
 Data: <X&#181; &#161;&#158;           > 58 B5 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019EA11E5BA0, 16 bytes long.
 Data: <0&#181; &#161;&#158;           > 30 B5 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019EA11E58D0, 16 bytes long.
 Data: < &#181; &#161;&#158;           > 08 B5 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019EA11E59C0, 16 bytes long.
 Data: <&#224;&#180; &#161;&#158;           > E0 B4 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019EA11E5F10, 16 bytes long.
 Data: <&#184;&#180; &#161;&#158;           > B8 B4 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019EA11DEAF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019EA11E6410, 16 bytes long.
 Data: < &#180; &#161;&#158;           > 90 B4 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019EA11CB490, 320 bytes long.
 Data: < d &#161;&#158;   &#240;&#234; &#161;&#158;   > 10 64 1E A1 9E 01 00 00 F0 EA 1D A1 9E 01 00 00 
{274} normal block at 0x0000019EA11E5BF0, 16 bytes long.
 Data: < R &#161;&#158;           > 90 52 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EA11E5790, 16 bytes long.
 Data: <hR &#161;&#158;           > 68 52 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019EA11DEF10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019EA11E5740, 16 bytes long.
 Data: <@R &#161;&#158;           > 40 52 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EA11DEC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019EA11E5E20, 16 bytes long.
 Data: < Q &#161;&#158;           > 88 51 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019EA11E63C0, 16 bytes long.
 Data: <`Q &#161;&#158;           > 60 51 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EA11E5C40, 16 bytes long.
 Data: <8Q &#161;&#158;           > 38 51 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019EA11E5DD0, 16 bytes long.
 Data: < Q &#161;&#158;           > 10 51 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019EA11E5FB0, 16 bytes long.
 Data: <&#232;P &#161;&#158;           > E8 50 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019EA11DF600, 16 bytes long.
 Data: <&#192;P &#161;&#158;           > C0 50 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019EA11DF5B0, 16 bytes long.
 Data: < E &#161;&#158;           > 00 45 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019EA11E4500, 40 bytes long.
 Data: <&#176;&#245; &#161;&#158;   &#176;6&#238;&#162;&#158;   > B0 F5 1D A1 9E 01 00 00 B0 36 EE A2 9E 01 00 00 
{260} normal block at 0x0000019EA11DF560, 16 bytes long.
 Data: <&#160;P &#161;&#158;           > A0 50 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019EA11E04B0, 16 bytes long.
 Data: <xP &#161;&#158;           > 78 50 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019EA11DF450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019EA11E0000, 16 bytes long.
 Data: <PP &#161;&#158;           > 50 50 1E A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019EA11E5050, 992 bytes long.
 Data: <   &#161;&#158;   P&#244; &#161;&#158;   > 00 00 1E A1 9E 01 00 00 50 F4 1D A1 9E 01 00 00 
{92} normal block at 0x0000019EA11DE970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019EA11DFF60, 16 bytes long.
 Data: <&#208;&#254; &#161;&#158;           > D0 FE 1C A1 9E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019EA11CFED0, 40 bytes long.
 Data: <`&#255; &#161;&#158;   p&#233; &#161;&#158;   > 60 FF 1D A1 9E 01 00 00 70 E9 1D A1 9E 01 00 00 
{69} normal block at 0x0000019EA11E00F0, 16 bytes long.
 Data: < &#234;:&#159;&#247;           > 80 EA 3A 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019EA11E0190, 16 bytes long.
 Data: <@&#233;:&#159;&#247;           > 40 E9 3A 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019EA11DF880, 16 bytes long.
 Data: <&#248;W7&#159;&#247;           > F8 57 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019EA11E0370, 16 bytes long.
 Data: <&#216;W7&#159;&#247;           > D8 57 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019EA11E00A0, 16 bytes long.
 Data: <P 7&#159;&#247;           > 50 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019EA11DF740, 16 bytes long.
 Data: <0 7&#159;&#247;           > 30 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019EA11DFDD0, 16 bytes long.
 Data: <&#224; 7&#159;&#247;           > E0 02 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019EA11DFC90, 16 bytes long.
 Data: <  7&#159;&#247;           > 10 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019EA11E0140, 16 bytes long.
 Data: <p 7&#159;&#247;           > 70 04 37 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019EA11E0320, 16 bytes long.
 Data: < &#192;5&#159;&#247;           > 18 C0 35 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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