Task 38675561

Name test_746-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND3981_0
Workunit 31617526
Created 26 Oct 2026, 8:39:12 UTC
Sent 26 Oct 2026, 8:39:14 UTC
Report deadline 31 Oct 2026, 8:39:14 UTC
Received 26 Oct 2026, 10:24:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 1 hours 0 min 48 sec
CPU time 56 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,466.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.08 MB
Peak swap size 5.24 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:26:50 (11656): wrapper (7.9.26016): starting
02:26:50 (11656): 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
02:26:54 (11656): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:26:54 (11656): 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:\Test\BOINC\ProgramData\slots\5\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:\Test\BOINC\ProgramData\slots\5\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
03:24:02 (11656): C:/Windows/system32/cmd.exe exited; CPU time 3376.140625
03:24:02 (11656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 39354405 bytes.
Dumping objects ->
{3835225} normal block at 0x00000232A4587780, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835214} normal block at 0x00000232A2ACF870, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835203} normal block at 0x00000232A2ACF480, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835192} normal block at 0x00000232A2ACF3A0, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835181} normal block at 0x00000232A2ACF8E0, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835150} normal block at 0x00000232A4586700, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835139} normal block at 0x00000232A45EBFF0, 160 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) : {3835136} normal block at 0x00000232A2AC6BC0, 8 bytes long.
 Data: <  E&#164;2   > 00 00 45 A4 32 02 00 00 
{3834541} normal block at 0x00000232A45EB730, 160 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 0x00000232A2AC6D00, 8 bytes long.
 Data: <`&#235;D&#164;2   > 60 EB 44 A4 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000232A2ACFC90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000232A2AD0BD0, 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 0x00000232A2AD11D0, 16 bytes long.
 Data: <&#200;3&#173;&#162;2           > C8 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000232A2AD18B0, 16 bytes long.
 Data: <&#160;3&#173;&#162;2           > A0 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000232A2AC7D10, 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 0x00000232A2AD1090, 16 bytes long.
 Data: <x3&#173;&#162;2           > 78 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000232A2AD0D70, 16 bytes long.
 Data: <P3&#173;&#162;2           > 50 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000232A2AD1C20, 16 bytes long.
 Data: <(3&#173;&#162;2           > 28 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000232A2AD19A0, 16 bytes long.
 Data: < 3&#173;&#162;2           > 00 33 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000232A2ACF720, 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 0x00000232A2AD1180, 16 bytes long.
 Data: <h &#173;&#162;2           > 68 0B AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000232A2AC7BF0, 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 0x00000232A2AD0E60, 16 bytes long.
 Data: <@ &#173;&#162;2           > 40 0B AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232A2AD1B80, 16 bytes long.
 Data: <  &#173;&#162;2           > 18 0B AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232A2AD15E0, 16 bytes long.
 Data: <&#240; &#173;&#162;2           > F0 0A AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232A2AD1590, 16 bytes long.
 Data: <&#200; &#173;&#162;2           > C8 0A AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000232A2AD14F0, 16 bytes long.
 Data: <&#160; &#173;&#162;2           > A0 0A AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000232A2AD1270, 16 bytes long.
 Data: <x &#173;&#162;2           > 78 0A AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000232A2AC7B30, 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 0x00000232A2AD14A0, 16 bytes long.
 Data: <P &#173;&#162;2           > 50 0A AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000232A2AD0A50, 320 bytes long.
 Data: <&#160; &#173;&#162;2   0{&#172;&#162;2   > A0 14 AD A2 32 02 00 00 30 7B AC A2 32 02 00 00 
{273} normal block at 0x00000232A2AD1860, 16 bytes long.
 Data: <&#224;2&#173;&#162;2           > E0 32 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000232A2AD1310, 16 bytes long.
 Data: <&#184;2&#173;&#162;2           > B8 32 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000232A2AC7AD0, 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 0x00000232A2AD0F00, 16 bytes long.
 Data: < 2&#173;&#162;2           > 90 32 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000232A2AC7A70, 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 0x00000232A2AD1810, 16 bytes long.
 Data: <&#216;1&#173;&#162;2           > D8 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232A2AD1900, 16 bytes long.
 Data: <&#176;1&#173;&#162;2           > B0 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000232A2AD1450, 16 bytes long.
 Data: < 1&#173;&#162;2           > 88 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232A2AD0DC0, 16 bytes long.
 Data: <`1&#173;&#162;2           > 60 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000232A2AD0CD0, 16 bytes long.
 Data: <81&#173;&#162;2           > 38 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000232A2AD1400, 16 bytes long.
 Data: < 1&#173;&#162;2           > 10 31 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000232A2AD1680, 16 bytes long.
 Data: <&#240;&#244;&#172;&#162;2           > F0 F4 AC A2 32 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000232A2ACF4F0, 40 bytes long.
 Data: <  &#173;&#162;2    gX&#164;2   > 80 16 AD A2 32 02 00 00 00 67 58 A4 32 02 00 00 
{259} normal block at 0x00000232A2AD0EB0, 16 bytes long.
 Data: <&#240;0&#173;&#162;2           > F0 30 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000232A2AD1BD0, 16 bytes long.
 Data: <&#200;0&#173;&#162;2           > C8 30 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000232A2AC7FB0, 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 0x00000232A2AD0D20, 16 bytes long.
 Data: <&#160;0&#173;&#162;2           > A0 30 AD A2 32 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000232A2AD30A0, 992 bytes long.
 Data: <  &#173;&#162;2   &#176; &#172;&#162;2   > 20 0D AD A2 32 02 00 00 B0 7F AC A2 32 02 00 00 
{91} normal block at 0x00000232A2AC7290, 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 0x00000232A2AC6B20, 16 bytes long.
 Data: <`&#245;&#172;&#162;2           > 60 F5 AC A2 32 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000232A2ACF560, 40 bytes long.
 Data: < k&#172;&#162;2    r&#172;&#162;2   > 20 6B AC A2 32 02 00 00 90 72 AC A2 32 02 00 00 
{68} normal block at 0x00000232A2AC6F30, 16 bytes long.
 Data: < &#234;&#179;&#176;&#246;           > 80 EA B3 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232A2AC6A80, 16 bytes long.
 Data: <@&#233;&#179;&#176;&#246;           > 40 E9 B3 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232A2AC69E0, 16 bytes long.
 Data: <&#248;W&#176;&#176;&#246;           > F8 57 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232A2AC6990, 16 bytes long.
 Data: <&#216;W&#176;&#176;&#246;           > D8 57 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000232A2AC68F0, 16 bytes long.
 Data: <P &#176;&#176;&#246;           > 50 04 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000232A2AC6260, 16 bytes long.
 Data: <0 &#176;&#176;&#246;           > 30 04 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000232A2AC68A0, 16 bytes long.
 Data: <&#224; &#176;&#176;&#246;           > E0 02 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000232A2AC6850, 16 bytes long.
 Data: <  &#176;&#176;&#246;           > 10 04 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000232A2AC6210, 16 bytes long.
 Data: <p &#176;&#176;&#246;           > 70 04 B0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000232A2AC6440, 16 bytes long.
 Data: < &#192;&#174;&#176;&#246;           > 18 C0 AE B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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