Task 38697301

Name test_786-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND3388_0
Workunit 31637885
Created 1 Nov 2026, 12:18:40 UTC
Sent 1 Nov 2026, 12:18:42 UTC
Report deadline 6 Nov 2026, 12:18:42 UTC
Received 1 Nov 2026, 13:20:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654967
Run time 53 min 9 sec
CPU time 52 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,332.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.74 MB
Peak swap size 6.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:21:56 (8480): wrapper (7.9.26016): starting
12:21:56 (8480): 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
12:21:57 (8480): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:57 (8480): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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
13:14:26 (8480): C:/Windows/system32/cmd.exe exited; CPU time 3141.015625
13:14:26 (8480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 37109827 bytes.
Dumping objects ->
{3835313} normal block at 0x000001DDACC07470, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001DDACC07320, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001DDACC071D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001DDAAFCB080, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001DDAAFCB400, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001DDACBAB4A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001DDAAFC99F0, 200 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) : {3835224} normal block at 0x000001DDAAFC6E80, 8 bytes long.
 Data: <  &#248;&#170;&#221;   > 00 00 F8 AA DD 01 00 00 
{3834581} normal block at 0x000001DDAAFC8070, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001DDAAFC6CA0, 8 bytes long.
 Data: <&#192;j&#180;&#172;&#221;   > C0 6A B4 AC DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DDAAFD10E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDAAFB5C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001DDAAFD2580, 16 bytes long.
 Data: <&#216;5&#253;&#170;&#221;           > D8 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDAAFD23A0, 16 bytes long.
 Data: <&#176;5&#253;&#170;&#221;           > B0 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDAAFCCE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001DDAAFD1EF0, 16 bytes long.
 Data: < 5&#253;&#170;&#221;           > 88 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDAAFD2E40, 16 bytes long.
 Data: <`5&#253;&#170;&#221;           > 60 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDAAFD2DF0, 16 bytes long.
 Data: <85&#253;&#170;&#221;           > 38 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDAAFD1FE0, 16 bytes long.
 Data: < 5&#253;&#170;&#221;           > 10 35 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDAAFCB630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001DDAAFD1F90, 16 bytes long.
 Data: <&#232;[&#251;&#170;&#221;           > E8 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDAAFCC570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001DDAAFD1F40, 16 bytes long.
 Data: <&#192;[&#251;&#170;&#221;           > C0 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDAAFD2B70, 16 bytes long.
 Data: < [&#251;&#170;&#221;           > 98 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DDAAFD2490, 16 bytes long.
 Data: <p[&#251;&#170;&#221;           > 70 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDAAFD2210, 16 bytes long.
 Data: <H[&#251;&#170;&#221;           > 48 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDAAFD2DA0, 16 bytes long.
 Data: < [&#251;&#170;&#221;           > 20 5B FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDAAFD2800, 16 bytes long.
 Data: <&#248;Z&#251;&#170;&#221;           > F8 5A FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDAAFCC750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001DDAAFD27B0, 16 bytes long.
 Data: <&#208;Z&#251;&#170;&#221;           > D0 5A FB AA DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDAAFB5AD0, 320 bytes long.
 Data: <&#176;'&#253;&#170;&#221;   P&#199;&#252;&#170;&#221;   > B0 27 FD AA DD 01 00 00 50 C7 FC AA DD 01 00 00 
{269} normal block at 0x000001DDAAFD2350, 16 bytes long.
 Data: <&#240;4&#253;&#170;&#221;           > F0 34 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDAAFD2760, 16 bytes long.
 Data: <&#200;4&#253;&#170;&#221;           > C8 34 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDAAFCCBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001DDAAFD2170, 16 bytes long.
 Data: <&#160;4&#253;&#170;&#221;           > A0 34 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDAAFCCCF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001DDAAFD2D50, 16 bytes long.
 Data: <&#232;3&#253;&#170;&#221;           > E8 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDAAFD2300, 16 bytes long.
 Data: <&#192;3&#253;&#170;&#221;           > C0 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDAAFD2B20, 16 bytes long.
 Data: < 3&#253;&#170;&#221;           > 98 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDAAFD21C0, 16 bytes long.
 Data: <p3&#253;&#170;&#221;           > 70 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDAAFD22B0, 16 bytes long.
 Data: <H3&#253;&#170;&#221;           > 48 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDAAFD2C60, 16 bytes long.
 Data: < 3&#253;&#170;&#221;           > 20 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDAAFD2120, 16 bytes long.
 Data: <P&#181;&#252;&#170;&#221;           > 50 B5 FC AA DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDAAFCB550, 40 bytes long.
 Data: < !&#253;&#170;&#221;   &#160;&#180;&#186;&#172;&#221;   > 20 21 FD AA DD 01 00 00 A0 B4 BA AC DD 01 00 00 
{255} normal block at 0x000001DDAAFD2030, 16 bytes long.
 Data: < 3&#253;&#170;&#221;           > 00 33 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DDAAFD2C10, 16 bytes long.
 Data: <&#216;2&#253;&#170;&#221;           > D8 32 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DDAAFCCB70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001DDAAFD2CB0, 16 bytes long.
 Data: <&#176;2&#253;&#170;&#221;           > B0 32 FD AA DD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DDAAFD32B0, 992 bytes long.
 Data: <&#176;,&#253;&#170;&#221;   p&#203;&#252;&#170;&#221;   > B0 2C FD AA DD 01 00 00 70 CB FC AA DD 01 00 00 
{87} normal block at 0x000001DDAAFCCDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001DDAAFC6A70, 16 bytes long.
 Data: <&#192;&#181;&#252;&#170;&#221;           > C0 B5 FC AA DD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DDAAFCB5C0, 40 bytes long.
 Data: <pj&#252;&#170;&#221;   &#176;&#205;&#252;&#170;&#221;   > 70 6A FC AA DD 01 00 00 B0 CD FC AA DD 01 00 00 
{64} normal block at 0x000001DDAAFC6E30, 16 bytes long.
 Data: < &#234;Z&#227;&#246;           > 80 EA 5A E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDAAFC6700, 16 bytes long.
 Data: <@&#233;Z&#227;&#246;           > 40 E9 5A E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDAAFC6B60, 16 bytes long.
 Data: <&#248;WW&#227;&#246;           > F8 57 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDAAFC62F0, 16 bytes long.
 Data: <&#216;WW&#227;&#246;           > D8 57 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDAAFC6890, 16 bytes long.
 Data: <P W&#227;&#246;           > 50 04 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DDAAFC7240, 16 bytes long.
 Data: <0 W&#227;&#246;           > 30 04 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DDAAFC7150, 16 bytes long.
 Data: <&#224; W&#227;&#246;           > E0 02 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DDAAFC6660, 16 bytes long.
 Data: <  W&#227;&#246;           > 10 04 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DDAAFC65C0, 16 bytes long.
 Data: <p W&#227;&#246;           > 70 04 57 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DDAAFC6980, 16 bytes long.
 Data: < &#192;U&#227;&#246;           > 18 C0 55 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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