Task 38668185

Name test_89-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND1569_2
Workunit 31607437
Created 25 Oct 2026, 10:57:14 UTC
Sent 25 Oct 2026, 10:57:19 UTC
Report deadline 30 Oct 2026, 10:57:19 UTC
Received 25 Oct 2026, 14:58:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 4 hours 0 min 37 sec
CPU time 3 hours 41 min 2 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 29,356.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.39 MB
Peak swap size 13.06 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:58:24 (12148): wrapper (7.9.26016): starting
03:58:24 (12148): 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
03:58:26 (12148): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:58:26 (12148): 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
07:58:01 (12148): C:/Windows/system32/cmd.exe exited; CPU time 13262.593750
07:58:01 (12148): 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: 186817253 bytes.
Dumping objects ->
{3835318} normal block at 0x000001ACB9A64EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001ACB9A64E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001ACB9A64F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001ACB9A65070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001ACB9A64C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001ACBB81A020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001ACBB82E7C0, 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) : {3835229} normal block at 0x000001ACB9A5F770, 8 bytes long.
 Data: <  &#246;&#185;&#172;   > 00 00 F6 B9 AC 01 00 00 
{3834578} normal block at 0x000001ACBB82ED40, 102 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 0x000001ACB9A5F400, 8 bytes long.
 Data: < T&#138;&#187;&#172;   > 80 54 8A BB AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ACB9A60C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ACB9A56930, 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 0x000001ACB9A65A00, 16 bytes long.
 Data: <&#216;h&#166;&#185;&#172;           > D8 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ACB9A66400, 16 bytes long.
 Data: <&#176;h&#166;&#185;&#172;           > B0 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ACB9A5FDB0, 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 0x000001ACB9A65730, 16 bytes long.
 Data: < h&#166;&#185;&#172;           > 88 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ACB9A65B40, 16 bytes long.
 Data: <`h&#166;&#185;&#172;           > 60 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ACB9A656E0, 16 bytes long.
 Data: <8h&#166;&#185;&#172;           > 38 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ACB9A65960, 16 bytes long.
 Data: < h&#166;&#185;&#172;           > 10 68 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ACB9A649E0, 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 0x000001ACB9A66540, 16 bytes long.
 Data: <H&#232;&#165;&#185;&#172;           > 48 E8 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACB9A5FB70, 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 0x000001ACB9A659B0, 16 bytes long.
 Data: < &#232;&#165;&#185;&#172;           > 20 E8 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACB9A65910, 16 bytes long.
 Data: <&#248;&#231;&#165;&#185;&#172;           > F8 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACB9A65F00, 16 bytes long.
 Data: <&#208;&#231;&#165;&#185;&#172;           > D0 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACB9A66040, 16 bytes long.
 Data: <&#168;&#231;&#165;&#185;&#172;           > A8 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ACB9A663B0, 16 bytes long.
 Data: < &#231;&#165;&#185;&#172;           > 80 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACB9A65640, 16 bytes long.
 Data: <X&#231;&#165;&#185;&#172;           > 58 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ACB9A605F0, 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 0x000001ACB9A66310, 16 bytes long.
 Data: <0&#231;&#165;&#185;&#172;           > 30 E7 A5 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ACB9A5E730, 320 bytes long.
 Data: < c&#166;&#185;&#172;   &#240; &#166;&#185;&#172;   > 10 63 A6 B9 AC 01 00 00 F0 05 A6 B9 AC 01 00 00 
{276} normal block at 0x000001ACB9A65BE0, 16 bytes long.
 Data: <&#240;g&#166;&#185;&#172;           > F0 67 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ACB9A655F0, 16 bytes long.
 Data: <&#200;g&#166;&#185;&#172;           > C8 67 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ACB9A603B0, 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 0x000001ACB9A658C0, 16 bytes long.
 Data: <&#160;g&#166;&#185;&#172;           > A0 67 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACB9A602F0, 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 0x000001ACB9A65E60, 16 bytes long.
 Data: <&#232;f&#166;&#185;&#172;           > E8 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACB9A65EB0, 16 bytes long.
 Data: <&#192;f&#166;&#185;&#172;           > C0 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ACB9A66450, 16 bytes long.
 Data: < f&#166;&#185;&#172;           > 98 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ACB9A661D0, 16 bytes long.
 Data: <pf&#166;&#185;&#172;           > 70 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACB9A66360, 16 bytes long.
 Data: <Hf&#166;&#185;&#172;           > 48 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ACB9A65870, 16 bytes long.
 Data: < f&#166;&#185;&#172;           > 20 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACB9A65C30, 16 bytes long.
 Data: < P&#166;&#185;&#172;           > 00 50 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ACB9A65000, 40 bytes long.
 Data: <0\&#166;&#185;&#172;    &#160; &#187;&#172;   > 30 5C A6 B9 AC 01 00 00 20 A0 81 BB AC 01 00 00 
{262} normal block at 0x000001ACB9A664F0, 16 bytes long.
 Data: < f&#166;&#185;&#172;           > 00 66 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ACB9A65FF0, 16 bytes long.
 Data: <&#216;e&#166;&#185;&#172;           > D8 65 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ACB9A5FB10, 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 0x000001ACB9A66270, 16 bytes long.
 Data: <&#176;e&#166;&#185;&#172;           > B0 65 A6 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ACB9A665B0, 992 bytes long.
 Data: <pb&#166;&#185;&#172;    &#251;&#165;&#185;&#172;   > 70 62 A6 B9 AC 01 00 00 10 FB A5 B9 AC 01 00 00 
{94} normal block at 0x000001ACB9A608F0, 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 0x000001ACB9A5EF00, 16 bytes long.
 Data: <&#160;&#229;&#164;&#185;&#172;           > A0 E5 A4 B9 AC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001ACB9A4E5A0, 40 bytes long.
 Data: < &#239;&#165;&#185;&#172;   &#240; &#166;&#185;&#172;   > 00 EF A5 B9 AC 01 00 00 F0 08 A6 B9 AC 01 00 00 
{71} normal block at 0x000001ACB9A5F130, 16 bytes long.
 Data: < &#234;&#235;&#207;&#247;           > 80 EA EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ACB9A5F360, 16 bytes long.
 Data: <@&#233;&#235;&#207;&#247;           > 40 E9 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ACB9A5F9F0, 16 bytes long.
 Data: <&#248;W&#232;&#207;&#247;           > F8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ACB9A5F4F0, 16 bytes long.
 Data: <&#216;W&#232;&#207;&#247;           > D8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ACB9A5EDC0, 16 bytes long.
 Data: <P &#232;&#207;&#247;           > 50 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ACB9A5EFF0, 16 bytes long.
 Data: <0 &#232;&#207;&#247;           > 30 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ACB9A5F540, 16 bytes long.
 Data: <&#224; &#232;&#207;&#247;           > E0 02 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ACB9A5F270, 16 bytes long.
 Data: <  &#232;&#207;&#247;           > 10 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ACB9A5F590, 16 bytes long.
 Data: <p &#232;&#207;&#247;           > 70 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ACB9A5F4A0, 16 bytes long.
 Data: < &#192;&#230;&#207;&#247;           > 18 C0 E6 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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