Task 38698752

Name test_472-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND8894_0
Workunit 31639240
Created 3 Nov 2026, 1:03:15 UTC
Sent 3 Nov 2026, 1:03:18 UTC
Report deadline 8 Nov 2026, 1:03:18 UTC
Received 3 Nov 2026, 3:41:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645990
Run time 44 min 18 sec
CPU time 40 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.50 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
17:43:49 (6852): wrapper (7.9.26016): starting
17:43:49 (6852): 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
17:43:51 (6852): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:51 (6852): 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\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 'C:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835163} normal block at 0x0000019F74B55F90, 8 bytes long.
 Data: <  Fv    > 00 00 46 76 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000019F76657BA0, 1080 bytes long.
 Data: < k              > A8 6B 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019F74B5F920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:20:24 (6208): wrapper (7.9.26016): starting
18:20:24 (6208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x000001FA5D715A40, 8 bytes long.
 Data: <   _    > 00 00 12 5F FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x000001FA5F288F40, 1080 bytes long.
 Data: < ]              > CC 5D 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FA5D71F920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:06:23 (18308): wrapper (7.9.26016): starting
19:06:23 (18308): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
19:38:33 (18308): C:/Windows/system32/cmd.exe exited; CPU time 1910.546875
19:38:33 (18308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 27028196 bytes.
Dumping objects ->
{3849934} normal block at 0x000001EB56620A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849923} normal block at 0x000001EB56620C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849912} normal block at 0x000001EB566211E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849901} normal block at 0x000001EB56621250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849890} normal block at 0x000001EB566216B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849859} normal block at 0x000001EB566CC590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x000001EB54B05DA0, 8 bytes long.
 Data: <  GV&#235;   > 00 00 47 56 EB 01 00 00 
{3848632} normal block at 0x000001EB54B05300, 8 bytes long.
 Data: <&#160;&#234;&#190;T&#235;   > A0 EA BE 54 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EB54B10AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB54B0B3E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EB54B120C0, 16 bytes long.
 Data: < =&#177;T&#235;           > 98 3D B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB54B12070, 16 bytes long.
 Data: <p=&#177;T&#235;           > 70 3D B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB54B0BEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EB54B11CB0, 16 bytes long.
 Data: <H=&#177;T&#235;           > 48 3D B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB54B12020, 16 bytes long.
 Data: < =&#177;T&#235;           > 20 3D B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB54B11F30, 16 bytes long.
 Data: <&#248;<&#177;T&#235;           > F8 3C B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB54B122A0, 16 bytes long.
 Data: <&#208;<&#177;T&#235;           > D0 3C B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB54B0A2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EB54B11BC0, 16 bytes long.
 Data: <x&#179;&#176;T&#235;           > 78 B3 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB54B0B5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EB54B124D0, 16 bytes long.
 Data: <P&#179;&#176;T&#235;           > 50 B3 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB54B11C60, 16 bytes long.
 Data: <(&#179;&#176;T&#235;           > 28 B3 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB54B11B70, 16 bytes long.
 Data: < &#179;&#176;T&#235;           > 00 B3 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB54B11B20, 16 bytes long.
 Data: <&#216;&#178;&#176;T&#235;           > D8 B2 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB54B12520, 16 bytes long.
 Data: <&#176;&#178;&#176;T&#235;           > B0 B2 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB54B12110, 16 bytes long.
 Data: < &#178;&#176;T&#235;           > 88 B2 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB54B0BD40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EB54B12340, 16 bytes long.
 Data: <`&#178;&#176;T&#235;           > 60 B2 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB54B0B260, 320 bytes long.
 Data: <@#&#177;T&#235;   @&#189;&#176;T&#235;   > 40 23 B1 54 EB 01 00 00 40 BD B0 54 EB 01 00 00 
{270} normal block at 0x000001EB54B118F0, 16 bytes long.
 Data: <&#176;<&#177;T&#235;           > B0 3C B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB54B127A0, 16 bytes long.
 Data: < <&#177;T&#235;           > 88 3C B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB54B0B560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EB54B11AD0, 16 bytes long.
 Data: <`<&#177;T&#235;           > 60 3C B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB54B0B500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EB54B12250, 16 bytes long.
 Data: <&#168;;&#177;T&#235;           > A8 3B B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB54B11E90, 16 bytes long.
 Data: < ;&#177;T&#235;           > 80 3B B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB54B11DA0, 16 bytes long.
 Data: <X;&#177;T&#235;           > 58 3B B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB54B11F80, 16 bytes long.
 Data: <0;&#177;T&#235;           > 30 3B B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB54B12390, 16 bytes long.
 Data: < ;&#177;T&#235;           > 08 3B B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB54B11FD0, 16 bytes long.
 Data: <&#224;:&#177;T&#235;           > E0 3A B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB54B123E0, 16 bytes long.
 Data: < &#162;&#176;T&#235;           > 80 A2 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB54B0A280, 40 bytes long.
 Data: <&#224;#&#177;T&#235;    &#197;lV&#235;   > E0 23 B1 54 EB 01 00 00 90 C5 6C 56 EB 01 00 00 
{256} normal block at 0x000001EB54B11C10, 16 bytes long.
 Data: <&#192;:&#177;T&#235;           > C0 3A B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EB54B11E40, 16 bytes long.
 Data: < :&#177;T&#235;           > 98 3A B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EB54B0B800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EB54B11DF0, 16 bytes long.
 Data: <p:&#177;T&#235;           > 70 3A B1 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EB54B13A70, 992 bytes long.
 Data: <&#240; &#177;T&#235;    &#184;&#176;T&#235;   > F0 1D B1 54 EB 01 00 00 00 B8 B0 54 EB 01 00 00 
{88} normal block at 0x000001EB54B0C0A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EB54B05B20, 16 bytes long.
 Data: <&#160;&#161;&#176;T&#235;           > A0 A1 B0 54 EB 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EB54B0A1A0, 40 bytes long.
 Data: < [&#176;T&#235;   &#160;&#192;&#176;T&#235;   > 20 5B B0 54 EB 01 00 00 A0 C0 B0 54 EB 01 00 00 
{65} normal block at 0x000001EB54B05D50, 16 bytes long.
 Data: < &#234;&#147;&#243;&#247;           > 80 EA 93 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB54B05BC0, 16 bytes long.
 Data: <@&#233;&#147;&#243;&#247;           > 40 E9 93 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB54B05620, 16 bytes long.
 Data: <&#248;W &#243;&#247;           > F8 57 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB54B054E0, 16 bytes long.
 Data: <&#216;W &#243;&#247;           > D8 57 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB54B05FD0, 16 bytes long.
 Data: <P  &#243;&#247;           > 50 04 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB54B05580, 16 bytes long.
 Data: <0  &#243;&#247;           > 30 04 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB54B05800, 16 bytes long.
 Data: <&#224;  &#243;&#247;           > E0 02 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EB54B05D00, 16 bytes long.
 Data: <   &#243;&#247;           > 10 04 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EB54B058A0, 16 bytes long.
 Data: <p  &#243;&#247;           > 70 04 90 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EB54B06070, 16 bytes long.
 Data: < &#192;&#142;&#243;&#247;           > 18 C0 8E F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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