Task 38687586

Name test_27-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND4389_0
Workunit 31628971
Created 28 Oct 2026, 8:36:52 UTC
Sent 28 Oct 2026, 8:36:59 UTC
Report deadline 2 Nov 2026, 8:36:59 UTC
Received 28 Oct 2026, 9:11:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585486
Run time 33 min 32 sec
CPU time 30 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.87 MB
Peak swap size 6.90 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:38:28 (36280): wrapper (7.9.26016): starting
03:38:28 (36280): 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
03:38:30 (36280): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:38:30 (36280): 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\13\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\13\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
04:10:42 (36280): C:/Windows/system32/cmd.exe exited; CPU time 1841.796875
04:10:42 (36280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 42651199 bytes.
Dumping objects ->
{3835265} normal block at 0x0000026EA672C6D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000026EA4B34CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000026EA4B34B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x0000026EA4B34B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000026EA4B34A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x0000026EA677BB20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835177} normal block at 0x0000026EA4B2F860, 8 bytes long.
 Data: <  &#175;&#164;n   > 00 00 AF A4 6E 02 00 00 
{3833963} normal block at 0x0000026EA4B2F4F0, 8 bytes long.
 Data: <&#176;&#227;h&#166;n   > B0 E3 68 A6 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026EA4B30CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026EA4B26B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026EA4B363B0, 16 bytes long.
 Data: <8h&#179;&#164;n           > 38 68 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026EA4B35A00, 16 bytes long.
 Data: < h&#179;&#164;n           > 10 68 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026EA4B30490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026EA4B36040, 16 bytes long.
 Data: <&#232;g&#179;&#164;n           > E8 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026EA4B35820, 16 bytes long.
 Data: <&#192;g&#179;&#164;n           > C0 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026EA4B36310, 16 bytes long.
 Data: < g&#179;&#164;n           > 98 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026EA4B35DC0, 16 bytes long.
 Data: <pg&#179;&#164;n           > 70 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026EA4B34DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026EA4B35A50, 16 bytes long.
 Data: <&#248;&#182;&#177;&#164;n           > F8 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026EA4B2FA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026EA4B362C0, 16 bytes long.
 Data: <&#208;&#182;&#177;&#164;n           > D0 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EA4B35D20, 16 bytes long.
 Data: <&#168;&#182;&#177;&#164;n           > A8 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EA4B35690, 16 bytes long.
 Data: < &#182;&#177;&#164;n           > 80 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026EA4B358C0, 16 bytes long.
 Data: <X&#182;&#177;&#164;n           > 58 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026EA4B35C80, 16 bytes long.
 Data: <0&#182;&#177;&#164;n           > 30 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026EA4B364A0, 16 bytes long.
 Data: < &#182;&#177;&#164;n           > 08 B6 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026EA4B300D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026EA4B35960, 16 bytes long.
 Data: <&#224;&#181;&#177;&#164;n           > E0 B5 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EA4B1B5E0, 320 bytes long.
 Data: <`Y&#179;&#164;n   &#208; &#179;&#164;n   > 60 59 B3 A4 6E 02 00 00 D0 00 B3 A4 6E 02 00 00 
{277} normal block at 0x0000026EA4B35FF0, 16 bytes long.
 Data: <Pg&#179;&#164;n           > 50 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026EA4B35FA0, 16 bytes long.
 Data: <(g&#179;&#164;n           > 28 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026EA4B2FBF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026EA4B35C30, 16 bytes long.
 Data: < g&#179;&#164;n           > 00 67 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026EA4B30730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026EA4B35F00, 16 bytes long.
 Data: <Hf&#179;&#164;n           > 48 66 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026EA4B35CD0, 16 bytes long.
 Data: < f&#179;&#164;n           > 20 66 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EA4B355F0, 16 bytes long.
 Data: <&#248;e&#179;&#164;n           > F8 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026EA4B35870, 16 bytes long.
 Data: <&#208;e&#179;&#164;n           > D0 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026EA4B36360, 16 bytes long.
 Data: <&#168;e&#179;&#164;n           > A8 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EA4B35780, 16 bytes long.
 Data: < e&#179;&#164;n           > 80 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EA4B355A0, 16 bytes long.
 Data: <0M&#179;&#164;n           > 30 4D B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EA4B34D30, 40 bytes long.
 Data: <&#160;U&#179;&#164;n    &#187;w&#166;n   > A0 55 B3 A4 6E 02 00 00 20 BB 77 A6 6E 02 00 00 
{263} normal block at 0x0000026EA4B36270, 16 bytes long.
 Data: <`e&#179;&#164;n           > 60 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026EA4B35D70, 16 bytes long.
 Data: <8e&#179;&#164;n           > 38 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EA4B30310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026EA4B35550, 16 bytes long.
 Data: < e&#179;&#164;n           > 10 65 B3 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026EA4B36510, 992 bytes long.
 Data: <PU&#179;&#164;n     &#179;&#164;n   > 50 55 B3 A4 6E 02 00 00 10 03 B3 A4 6E 02 00 00 
{95} normal block at 0x0000026EA4B2FCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026EA4B2EDC0, 16 bytes long.
 Data: <p&#195;&#177;&#164;n           > 70 C3 B1 A4 6E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026EA4B1C370, 40 bytes long.
 Data: <&#192;&#237;&#178;&#164;n   &#176;&#252;&#178;&#164;n   > C0 ED B2 A4 6E 02 00 00 B0 FC B2 A4 6E 02 00 00 
{72} normal block at 0x0000026EA4B2F590, 16 bytes long.
 Data: < &#234;L7&#247;           > 80 EA 4C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026EA4B2EB40, 16 bytes long.
 Data: <@&#233;L7&#247;           > 40 E9 4C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026EA4B2EF00, 16 bytes long.
 Data: <&#248;WI7&#247;           > F8 57 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026EA4B2F450, 16 bytes long.
 Data: <&#216;WI7&#247;           > D8 57 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026EA4B2F3B0, 16 bytes long.
 Data: <P I7&#247;           > 50 04 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026EA4B2EAA0, 16 bytes long.
 Data: <0 I7&#247;           > 30 04 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026EA4B2EEB0, 16 bytes long.
 Data: <&#224; I7&#247;           > E0 02 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026EA4B2F810, 16 bytes long.
 Data: <  I7&#247;           > 10 04 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026EA4B2F400, 16 bytes long.
 Data: <p I7&#247;           > 70 04 49 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026EA4B2F540, 16 bytes long.
 Data: < &#192;G7&#247;           > 18 C0 47 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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