Task 38677216

Name test_948-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND7981_0
Workunit 31619097
Created 26 Oct 2026, 13:39:14 UTC
Sent 26 Oct 2026, 13:39:18 UTC
Report deadline 31 Oct 2026, 13:39:18 UTC
Received 26 Oct 2026, 15:15:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653402
Run time 36 min 31 sec
CPU time 32 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.00 MB
Peak swap size 8.39 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:39:37 (17656): wrapper (7.9.26016): starting
10:39:37 (17656): 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
10:39:40 (17656): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:39:40 (17656): 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:\BOINC\DATA\slots\0\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:\BOINC\DATA\slots\0\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
11:14:30 (17656): C:/Windows/system32/cmd.exe exited; CPU time 1930.140625
11:14:30 (17656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 41018973 bytes.
Dumping objects ->
{3835192} normal block at 0x00000214C4934EC0, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835181} normal block at 0x00000214C677FBB0, 32 bytes long.
 Data: <HOME=D:\BOINC\DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835170} normal block at 0x00000214C67800F0, 32 bytes long.
 Data: <TMP=D:\BOINC\DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835159} normal block at 0x00000214C67808D0, 32 bytes long.
 Data: <TEMP=D:\BOINC\DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835148} normal block at 0x00000214C6780C90, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835117} normal block at 0x00000214C4935010, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835104} normal block at 0x00000214C4930C10, 8 bytes long.
 Data: <  &#142;&#196;    > 00 00 8E C4 14 02 00 00 
{3833957} normal block at 0x00000214C4930F30, 8 bytes long.
 Data: <`&#235;&#160;&#196;    > 60 EB A0 C4 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000214C49268C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000214C4927400, 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 0x00000214C4935E00, 16 bytes long.
 Data: <x[&#147;&#196;            > 78 5B 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214C4935EF0, 16 bytes long.
 Data: <P[&#147;&#196;            > 50 5B 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000214C49304A0, 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 0x00000214C4936080, 16 bytes long.
 Data: <([&#147;&#196;            > 28 5B 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214C4936120, 16 bytes long.
 Data: < [&#147;&#196;            > 00 5B 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214C4936260, 16 bytes long.
 Data: <&#216;Z&#147;&#196;            > D8 5A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214C4936AD0, 16 bytes long.
 Data: <&#176;Z&#147;&#196;            > B0 5A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214C4935080, 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 0x00000214C4936990, 16 bytes long.
 Data: < &#249;&#146;&#196;            > 18 F9 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214C492FA20, 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 0x00000214C4936620, 16 bytes long.
 Data: <&#240;&#248;&#146;&#196;            > F0 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214C4936580, 16 bytes long.
 Data: <&#200;&#248;&#146;&#196;            > C8 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214C4935D60, 16 bytes long.
 Data: <&#160;&#248;&#146;&#196;            > A0 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214C4936530, 16 bytes long.
 Data: <x&#248;&#146;&#196;            > 78 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214C4936030, 16 bytes long.
 Data: <P&#248;&#146;&#196;            > 50 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214C4936300, 16 bytes long.
 Data: <(&#248;&#146;&#196;            > 28 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214C492FD20, 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 0x00000214C4936940, 16 bytes long.
 Data: < &#248;&#146;&#196;            > 00 F8 92 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214C492F800, 320 bytes long.
 Data: <@i&#147;&#196;     &#253;&#146;&#196;    > 40 69 93 C4 14 02 00 00 20 FD 92 C4 14 02 00 00 
{274} normal block at 0x00000214C4936210, 16 bytes long.
 Data: < Z&#147;&#196;            > 90 5A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214C49364E0, 16 bytes long.
 Data: <hZ&#147;&#196;            > 68 5A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214C492FF00, 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 0x00000214C49368F0, 16 bytes long.
 Data: <@Z&#147;&#196;            > 40 5A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214C4930200, 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 0x00000214C49361C0, 16 bytes long.
 Data: < Y&#147;&#196;            > 88 59 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214C49368A0, 16 bytes long.
 Data: <`Y&#147;&#196;            > 60 59 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214C4936490, 16 bytes long.
 Data: <8Y&#147;&#196;            > 38 59 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214C49360D0, 16 bytes long.
 Data: < Y&#147;&#196;            > 10 59 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214C49315C0, 16 bytes long.
 Data: <&#232;X&#147;&#196;            > E8 58 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214C4931570, 16 bytes long.
 Data: <&#192;X&#147;&#196;            > C0 58 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214C4931480, 16 bytes long.
 Data: <`J&#147;&#196;            > 60 4A 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214C4934A60, 40 bytes long.
 Data: <  &#147;&#196;     P&#147;&#196;    > 80 14 93 C4 14 02 00 00 10 50 93 C4 14 02 00 00 
{260} normal block at 0x00000214C4930B20, 16 bytes long.
 Data: <&#160;X&#147;&#196;            > A0 58 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214C49312F0, 16 bytes long.
 Data: <xX&#147;&#196;            > 78 58 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214C492FFC0, 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 0x00000214C4931160, 16 bytes long.
 Data: <PX&#147;&#196;            > 50 58 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000214C4935850, 992 bytes long.
 Data: <` &#147;&#196;    &#192;&#255;&#146;&#196;    > 60 11 93 C4 14 02 00 00 C0 FF 92 C4 14 02 00 00 
{92} normal block at 0x00000214C49306E0, 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 0x00000214C4931890, 16 bytes long.
 Data: <pM&#147;&#196;            > 70 4D 93 C4 14 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000214C4934D70, 40 bytes long.
 Data: <  &#147;&#196;    &#224; &#147;&#196;    > 90 18 93 C4 14 02 00 00 E0 06 93 C4 14 02 00 00 
{69} normal block at 0x00000214C4930D00, 16 bytes long.
 Data: < &#234;&#243;&#234;&#247;           > 80 EA F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214C4930AD0, 16 bytes long.
 Data: <@&#233;&#243;&#234;&#247;           > 40 E9 F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214C4931200, 16 bytes long.
 Data: <&#248;W&#240;&#234;&#247;           > F8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214C4930BC0, 16 bytes long.
 Data: <&#216;W&#240;&#234;&#247;           > D8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214C4930B70, 16 bytes long.
 Data: <P &#240;&#234;&#247;           > 50 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214C49316B0, 16 bytes long.
 Data: <0 &#240;&#234;&#247;           > 30 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214C4930E90, 16 bytes long.
 Data: <&#224; &#240;&#234;&#247;           > E0 02 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214C4930CB0, 16 bytes long.
 Data: <  &#240;&#234;&#247;           > 10 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214C4930E40, 16 bytes long.
 Data: <p &#240;&#234;&#247;           > 70 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214C4931750, 16 bytes long.
 Data: < &#192;&#238;&#234;&#247;           > 18 C0 EE EA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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