Task 38686274

Name test_640-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND1538_0
Workunit 31627712
Created 28 Oct 2026, 1:39:50 UTC
Sent 28 Oct 2026, 1:39:57 UTC
Report deadline 2 Nov 2026, 1:39:57 UTC
Received 28 Oct 2026, 3:51:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 7 min 6 sec
CPU time 1 hours 52 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.32 MB
Peak swap size 5.17 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:46:16 (25320): wrapper (7.9.26016): starting
02:46:16 (25320): 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
02:46:18 (25320): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:18 (25320): 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
04:51:16 (25320): C:/Windows/system32/cmd.exe exited; CPU time 6769.578125
04:51:16 (25320): 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: 128038941 bytes.
Dumping objects ->
{3835364} normal block at 0x000001A8C1DD2130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001A8C1DD20C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001A8C1DD2D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000001A8C1DD23D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001A8C010E8F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000001A8C1EA13D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001A8C1DD8220, 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) : {3835275} normal block at 0x000001A8C00D9390, 8 bytes long.
 Data: <   &#192;&#168;   > 00 00 06 C0 A8 01 00 00 
{3834617} normal block at 0x000001A8C1DD8900, 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 0x000001A8C00D9BB0, 8 bytes long.
 Data: <  &#234;&#193;&#168;   > 90 19 EA C1 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A8C009CF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8C0096E80, 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 0x000001A8C010F1C0, 16 bytes long.
 Data: < &#238; &#192;&#168;           > 98 EE 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8C010FB70, 16 bytes long.
 Data: <p&#238; &#192;&#168;           > 70 EE 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8C00D8B40, 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 0x000001A8C010F940, 16 bytes long.
 Data: <H&#238; &#192;&#168;           > 48 EE 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8C010F0D0, 16 bytes long.
 Data: < &#238; &#192;&#168;           > 20 EE 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8C010FB20, 16 bytes long.
 Data: <&#248;&#237; &#192;&#168;           > F8 ED 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8C010F580, 16 bytes long.
 Data: <&#208;&#237; &#192;&#168;           > D0 ED 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8C010E5E0, 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 0x000001A8C010EFE0, 16 bytes long.
 Data: <hU &#192;&#168;           > 68 55 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8C00D8180, 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 0x000001A8C010F8F0, 16 bytes long.
 Data: <@U &#192;&#168;           > 40 55 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8C010F120, 16 bytes long.
 Data: < U &#192;&#168;           > 18 55 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8C010F170, 16 bytes long.
 Data: <&#240;T &#192;&#168;           > F0 54 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8C010FF30, 16 bytes long.
 Data: <&#200;T &#192;&#168;           > C8 54 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8C010F490, 16 bytes long.
 Data: <&#160;T &#192;&#168;           > A0 54 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8C010FAD0, 16 bytes long.
 Data: <xT &#192;&#168;           > 78 54 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8C00D8AE0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{276} normal block at 0x000001A8C010F030, 16 bytes long.
 Data: <PT &#192;&#168;           > 50 54 0D C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8C00D5450, 320 bytes long.
 Data: <0&#240; &#192;&#168;   &#224;&#138; &#192;&#168;   > 30 F0 10 C0 A8 01 00 00 E0 8A 0D C0 A8 01 00 00 
{274} normal block at 0x000001A8C010F260, 16 bytes long.
 Data: <&#176;&#237; &#192;&#168;           > B0 ED 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8C010F080, 16 bytes long.
 Data: < &#237; &#192;&#168;           > 88 ED 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8C00D8A80, 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 0x000001A8C010F440, 16 bytes long.
 Data: <`&#237; &#192;&#168;           > 60 ED 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8C00D8540, 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 0x000001A8C010F2B0, 16 bytes long.
 Data: <&#168;&#236; &#192;&#168;           > A8 EC 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8C010FA80, 16 bytes long.
 Data: < &#236; &#192;&#168;           > 80 EC 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8C010FD00, 16 bytes long.
 Data: <X&#236; &#192;&#168;           > 58 EC 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8C010F8A0, 16 bytes long.
 Data: <0&#236; &#192;&#168;           > 30 EC 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8C010F990, 16 bytes long.
 Data: < &#236; &#192;&#168;           > 08 EC 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8C00D95C0, 16 bytes long.
 Data: <&#224;&#235; &#192;&#168;           > E0 EB 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8C00D8E90, 16 bytes long.
 Data: < &#229; &#192;&#168;           > 00 E5 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8C010E500, 40 bytes long.
 Data: < &#142; &#192;&#168;   &#208; &#234;&#193;&#168;   > 90 8E 0D C0 A8 01 00 00 D0 13 EA C1 A8 01 00 00 
{260} normal block at 0x000001A8C00D9570, 16 bytes long.
 Data: <&#192;&#235; &#192;&#168;           > C0 EB 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8C00D9B60, 16 bytes long.
 Data: < &#235; &#192;&#168;           > 98 EB 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8C00D84E0, 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 0x000001A8C00D9340, 16 bytes long.
 Data: <p&#235; &#192;&#168;           > 70 EB 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8C010EB70, 992 bytes long.
 Data: <@&#147; &#192;&#168;   &#224;&#132; &#192;&#168;   > 40 93 0D C0 A8 01 00 00 E0 84 0D C0 A8 01 00 00 
{92} normal block at 0x000001A8C00D88A0, 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 0x000001A8C00D97A0, 16 bytes long.
 Data: <&#176;&#234; &#192;&#168;           > B0 EA 10 C0 A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A8C010EAB0, 40 bytes long.
 Data: <&#160;&#151; &#192;&#168;   &#160;  &#192;&#168;   > A0 97 0D C0 A8 01 00 00 A0 88 0D C0 A8 01 00 00 
{69} normal block at 0x000001A8C00D98E0, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8C00D9B10, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8C00D94D0, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8C00D9480, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8C00D9430, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8C00D90C0, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8C00D9890, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8C00D9D40, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A8C00D9930, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A8C00D9110, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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