Task 38699938

Name test_852-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4268_1
Workunit 31637637
Created 6 Nov 2026, 7:59:24 UTC
Sent 6 Nov 2026, 7:59:25 UTC
Report deadline 11 Nov 2026, 7:59:25 UTC
Received 6 Nov 2026, 8:15:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 14 min 34 sec
CPU time 13 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 49,324.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.26 MB
Peak swap size 6.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:01:11 (5724): wrapper (7.9.26016): starting
00:01:11 (5724): 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
00:01:12 (5724): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:01:12 (5724): 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\3\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\3\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
00:15:16 (5724): C:/Windows/system32/cmd.exe exited; CPU time 831.281250
00:15:16 (5724): 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: 12343037 bytes.
Dumping objects ->
{3835555} normal block at 0x000002A68AE262F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002A68AE26130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000002A68AE260C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835522} normal block at 0x000002A68AE261A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x000002A68AE26050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835480} normal block at 0x000002A68CAED410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002A68CAFF720, 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) : {3835466} normal block at 0x000002A68AE20D50, 8 bytes long.
 Data: <  '&#139;&#166;   > 00 00 27 8B A6 02 00 00 
{3834685} normal block at 0x000002A68CAFF880, 102 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 0x000002A68AE20BC0, 8 bytes long.
 Data: < &#234;&#239;&#138;&#166;   > 90 EA EF 8A A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A68AE22A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A68AE17FB0, 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 0x000002A68AE270D0, 16 bytes long.
 Data: <H{&#226;&#138;&#166;           > 48 7B E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A68AE27080, 16 bytes long.
 Data: < {&#226;&#138;&#166;           > 20 7B E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A68AE21220, 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 0x000002A68AE27440, 16 bytes long.
 Data: <&#248;z&#226;&#138;&#166;           > F8 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A68AE27620, 16 bytes long.
 Data: <&#208;z&#226;&#138;&#166;           > D0 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A68AE26A40, 16 bytes long.
 Data: <&#168;z&#226;&#138;&#166;           > A8 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A68AE27030, 16 bytes long.
 Data: < z&#226;&#138;&#166;           > 80 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A68AE264B0, 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 0x000002A68AE26FE0, 16 bytes long.
 Data: <  &#225;&#138;&#166;           > 88 0B E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A68AE21040, 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 0x000002A68AE27350, 16 bytes long.
 Data: <` &#225;&#138;&#166;           > 60 0B E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A68AE26F40, 16 bytes long.
 Data: <8 &#225;&#138;&#166;           > 38 0B E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A68AE26EF0, 16 bytes long.
 Data: <  &#225;&#138;&#166;           > 10 0B E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A68AE269A0, 16 bytes long.
 Data: <&#232; &#225;&#138;&#166;           > E8 0A E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A68AE273F0, 16 bytes long.
 Data: <&#192; &#225;&#138;&#166;           > C0 0A E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A68AE275D0, 16 bytes long.
 Data: <  &#225;&#138;&#166;           > 98 0A E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A68AE211C0, 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 0x000002A68AE26F90, 16 bytes long.
 Data: <p &#225;&#138;&#166;           > 70 0A E1 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A68AE10A70, 320 bytes long.
 Data: < o&#226;&#138;&#166;   &#192; &#226;&#138;&#166;   > 90 6F E2 8A A6 02 00 00 C0 11 E2 8A A6 02 00 00 
{274} normal block at 0x000002A68AE27260, 16 bytes long.
 Data: <`z&#226;&#138;&#166;           > 60 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A68AE26EA0, 16 bytes long.
 Data: <8z&#226;&#138;&#166;           > 38 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A68AE21EE0, 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 0x000002A68AE27300, 16 bytes long.
 Data: < z&#226;&#138;&#166;           > 10 7A E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A68AE217C0, 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 0x000002A68AE26950, 16 bytes long.
 Data: <Xy&#226;&#138;&#166;           > 58 79 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A68AE26900, 16 bytes long.
 Data: <0y&#226;&#138;&#166;           > 30 79 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A68AE26E00, 16 bytes long.
 Data: < y&#226;&#138;&#166;           > 08 79 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A68AE27530, 16 bytes long.
 Data: <&#224;x&#226;&#138;&#166;           > E0 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A68AE26C70, 16 bytes long.
 Data: <&#184;x&#226;&#138;&#166;           > B8 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A68AE268B0, 16 bytes long.
 Data: < x&#226;&#138;&#166;           > 90 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A68AE26D10, 16 bytes long.
 Data: < e&#226;&#138;&#166;           > 20 65 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A68AE26520, 40 bytes long.
 Data: < m&#226;&#138;&#166;    &#212;&#174;&#140;&#166;   > 10 6D E2 8A A6 02 00 00 10 D4 AE 8C A6 02 00 00 
{260} normal block at 0x000002A68AE27670, 16 bytes long.
 Data: <px&#226;&#138;&#166;           > 70 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A68AE27120, 16 bytes long.
 Data: <Hx&#226;&#138;&#166;           > 48 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A68AE21580, 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 0x000002A68AE27170, 16 bytes long.
 Data: < x&#226;&#138;&#166;           > 20 78 E2 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A68AE27820, 992 bytes long.
 Data: <pq&#226;&#138;&#166;     &#226;&#138;&#166;   > 70 71 E2 8A A6 02 00 00 80 15 E2 8A A6 02 00 00 
{92} normal block at 0x000002A68AE212E0, 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 0x000002A68AE20B70, 16 bytes long.
 Data: <P&#193;&#224;&#138;&#166;           > 50 C1 E0 8A A6 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002A68AE0C150, 40 bytes long.
 Data: <p &#226;&#138;&#166;   &#224; &#226;&#138;&#166;   > 70 0B E2 8A A6 02 00 00 E0 12 E2 8A A6 02 00 00 
{69} normal block at 0x000002A68AE201C0, 16 bytes long.
 Data: < &#234;gQ&#246;           > 80 EA 67 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A68AE20CB0, 16 bytes long.
 Data: <@&#233;gQ&#246;           > 40 E9 67 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A68AE20800, 16 bytes long.
 Data: <&#248;WdQ&#246;           > F8 57 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A68AE20260, 16 bytes long.
 Data: <&#216;WdQ&#246;           > D8 57 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A68AE20210, 16 bytes long.
 Data: <P dQ&#246;           > 50 04 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A68AE20490, 16 bytes long.
 Data: <0 dQ&#246;           > 30 04 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A68AE20940, 16 bytes long.
 Data: <&#224; dQ&#246;           > E0 02 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A68AE20AD0, 16 bytes long.
 Data: <  dQ&#246;           > 10 04 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A68AE20E90, 16 bytes long.
 Data: <p dQ&#246;           > 70 04 64 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A68AE206C0, 16 bytes long.
 Data: < &#192;bQ&#246;           > 18 C0 62 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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