Task 38684913

Name test_581-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND3939_0
Workunit 31626412
Created 27 Oct 2026, 18:32:27 UTC
Sent 27 Oct 2026, 18:32:31 UTC
Report deadline 1 Nov 2026, 18:32:31 UTC
Received 28 Oct 2026, 0:04:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 35 min 46 sec
CPU time 1 hours 27 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.55 MB
Peak swap size 3.70 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:30:40 (2168): wrapper (7.9.26016): starting
23:30:40 (2168): 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
23:30:45 (2168): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:45 (2168): 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\14\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\14\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
01:02:53 (2168): C:/Windows/system32/cmd.exe exited; CPU time 5278.343750
01:02:53 (2168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 61357491 bytes.
Dumping objects ->
{3835132} normal block at 0x000001FEEACC6C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001FEEACC66C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001FEEACC65E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001FEEACC6F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001FEEACC6F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001FEEC7F3520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001FEEACEE3B0, 145 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) : {3835043} normal block at 0x000001FEEAC97030, 8 bytes long.
 Data: <  o&#236;&#254;   > 00 00 6F EC FE 01 00 00 
{3834495} normal block at 0x000001FEEACEFDB0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001FEEAC96D10, 8 bytes long.
 Data: < &#172;&#204;&#234;&#254;   > 00 AC CC EA FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FEEACA4130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FEEAC85F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001FEEACA2A40, 16 bytes long.
 Data: <&#248;>&#202;&#234;&#254;           > F8 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEEACA30D0, 16 bytes long.
 Data: <&#208;>&#202;&#234;&#254;           > D0 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FEEAC9BA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001FEEACA29F0, 16 bytes long.
 Data: <&#168;>&#202;&#234;&#254;           > A8 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEEACA33F0, 16 bytes long.
 Data: < >&#202;&#234;&#254;           > 80 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FEEACA3080, 16 bytes long.
 Data: <X>&#202;&#234;&#254;           > 58 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEEACA2860, 16 bytes long.
 Data: <0>&#202;&#234;&#254;           > 30 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEEAC9D900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001FEEACA2810, 16 bytes long.
 Data: <H&#180;&#200;&#234;&#254;           > 48 B4 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEEAC9BA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001FEEACA3350, 16 bytes long.
 Data: < &#180;&#200;&#234;&#254;           > 20 B4 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEEACA2F90, 16 bytes long.
 Data: <&#248;&#179;&#200;&#234;&#254;           > F8 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEEACA33A0, 16 bytes long.
 Data: <&#208;&#179;&#200;&#234;&#254;           > D0 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEEACA36C0, 16 bytes long.
 Data: <&#168;&#179;&#200;&#234;&#254;           > A8 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEEACA35D0, 16 bytes long.
 Data: < &#179;&#200;&#234;&#254;           > 80 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEEACA2C20, 16 bytes long.
 Data: <X&#179;&#200;&#234;&#254;           > 58 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEEAC9BFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001FEEACA2BD0, 16 bytes long.
 Data: <0&#179;&#200;&#234;&#254;           > 30 B3 C8 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEEAC8B330, 320 bytes long.
 Data: <&#208;+&#202;&#234;&#254;   &#160;&#191;&#201;&#234;&#254;   > D0 2B CA EA FE 01 00 00 A0 BF C9 EA FE 01 00 00 
{273} normal block at 0x000001FEEACA3030, 16 bytes long.
 Data: < >&#202;&#234;&#254;           > 10 3E CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEEACA2C70, 16 bytes long.
 Data: <&#232;=&#202;&#234;&#254;           > E8 3D CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FEEAC9C6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001FEEACA2AE0, 16 bytes long.
 Data: <&#192;=&#202;&#234;&#254;           > C0 3D CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEEAC9BC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001FEEACA2FE0, 16 bytes long.
 Data: < =&#202;&#234;&#254;           > 08 3D CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEEACA3580, 16 bytes long.
 Data: <&#224;<&#202;&#234;&#254;           > E0 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEEACA3670, 16 bytes long.
 Data: <&#184;<&#202;&#234;&#254;           > B8 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEEACA2DB0, 16 bytes long.
 Data: < <&#202;&#234;&#254;           > 90 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEEACA31C0, 16 bytes long.
 Data: <h<&#202;&#234;&#254;           > 68 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FEEACA3300, 16 bytes long.
 Data: <@<&#202;&#234;&#254;           > 40 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEEACA2E00, 16 bytes long.
 Data: <&#192;&#218;&#201;&#234;&#254;           > C0 DA C9 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FEEAC9DAC0, 40 bytes long.
 Data: < .&#202;&#234;&#254;    5 &#236;&#254;   > 00 2E CA EA FE 01 00 00 20 35 7F EC FE 01 00 00 
{259} normal block at 0x000001FEEACA3760, 16 bytes long.
 Data: < <&#202;&#234;&#254;           > 20 3C CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEEACA3710, 16 bytes long.
 Data: <&#248;;&#202;&#234;&#254;           > F8 3B CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FEEAC9C120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001FEEACA3170, 16 bytes long.
 Data: <&#208;;&#202;&#234;&#254;           > D0 3B CA EA FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FEEACA3BD0, 992 bytes long.
 Data: <p1&#202;&#234;&#254;    &#193;&#201;&#234;&#254;   > 70 31 CA EA FE 01 00 00 20 C1 C9 EA FE 01 00 00 
{91} normal block at 0x000001FEEAC9B880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001FEEAC96950, 16 bytes long.
 Data: < &#220;&#201;&#234;&#254;           > 10 DC C9 EA FE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FEEAC9DC10, 40 bytes long.
 Data: <Pi&#201;&#234;&#254;    &#184;&#201;&#234;&#254;   > 50 69 C9 EA FE 01 00 00 80 B8 C9 EA FE 01 00 00 
{68} normal block at 0x000001FEEAC96F40, 16 bytes long.
 Data: < &#234;Jd&#247;           > 80 EA 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEEAC97620, 16 bytes long.
 Data: <@&#233;Jd&#247;           > 40 E9 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEEAC96E00, 16 bytes long.
 Data: <&#248;WGd&#247;           > F8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEEAC97260, 16 bytes long.
 Data: <&#216;WGd&#247;           > D8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEEAC97080, 16 bytes long.
 Data: <P Gd&#247;           > 50 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEEAC96BD0, 16 bytes long.
 Data: <0 Gd&#247;           > 30 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEEAC97170, 16 bytes long.
 Data: <&#224; Gd&#247;           > E0 02 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEEAC97670, 16 bytes long.
 Data: <  Gd&#247;           > 10 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEEAC973A0, 16 bytes long.
 Data: <p Gd&#247;           > 70 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FEEAC975D0, 16 bytes long.
 Data: < &#192;Ed&#247;           > 18 C0 45 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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