Task 38672699

Name test_197-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND9216_0
Workunit 31614822
Created 26 Oct 2026, 0:12:19 UTC
Sent 26 Oct 2026, 0:12:22 UTC
Report deadline 31 Oct 2026, 0:12:22 UTC
Received 26 Oct 2026, 3:23:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627736
Run time 1 hours 18 min 15 sec
CPU time 1 hours 16 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,258.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.18 MB
Peak swap size 9.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:37:12 (10208): wrapper (7.9.26016): starting
19:37:12 (10208): 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
19:37:14 (10208): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:37:14 (10208): 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\2\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\2\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) : {3835098} normal block at 0x000002367597EF60, 8 bytes long.
 Data: <   u6   > 00 00 95 75 36 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023677743BD0, 1080 bytes long.
 Data: <        t       > 00 06 00 00 CD CD CD CD 74 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023675980800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:13:50 (35352): wrapper (7.9.26016): starting
21:13:50 (35352): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1444} normal block at 0x000002743EBA7150, 8 bytes long.
 Data: <   ?t   > 00 00 13 3F 74 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002743EBA7DB0, 1080 bytes long.
 Data: <lj      P       > 6C 6A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
21:32:07 (29516): wrapper (7.9.26016): starting
21:32:07 (29516): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1444} normal block at 0x000001E9E3837160, 8 bytes long.
 Data: <        > 00 00 BF E3 E9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E9E3837FA0, 1080 bytes long.
 Data: < W      P       > A8 57 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
21:47:16 (21436): wrapper (7.9.26016): starting
21:47:16 (21436): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1444} normal block at 0x00000167965E5A30, 8 bytes long.
 Data: <    g   > 00 00 B0 96 67 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000167965E6500, 1080 bytes long.
 Data: <8       T       > 38 8A 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
Object dump complete.
21:52:18 (23068): wrapper (7.9.26016): starting
21:52:18 (23068): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1444} normal block at 0x000002688AB95D30, 8 bytes long.
 Data: <    h   > 00 00 02 8B 68 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002688AB96350, 1080 bytes long.
 Data: <$P      ,       > 24 50 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
22:06:01 (26776): wrapper (7.9.26016): starting
22:06:01 (26776): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1444} normal block at 0x000001A642285850, 8 bytes long.
 Data: <   B    > 00 00 7F 42 A6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A642286500, 1080 bytes long.
 Data: < u      P       > 20 75 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
22:11:03 (25840): wrapper (7.9.26016): starting
22:11:03 (25840): 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\2\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
22:22:32 (25840): C:/Windows/system32/cmd.exe exited; CPU time 668.750000
22:22:32 (25840): 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: 13279662 bytes.
Dumping objects ->
{1532} normal block at 0x0000014F2D814600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1521} normal block at 0x0000014F2D8146E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1510} normal block at 0x0000014F2D814520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1499} normal block at 0x0000014F2D814360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x0000014F2D814670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1457} normal block at 0x0000014F2D7FE590, 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) : {1444} normal block at 0x0000014F2D815300, 8 bytes long.
 Data: <   -O   > 00 00 BF 2D 4F 01 00 00 
{305} normal block at 0x0000014F2D8156C0, 8 bytes long.
 Data: < e -O   > 00 65 81 2D 4F 01 00 00 
{296} normal block at 0x0000014F2D806060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000014F2D815A80, 16 bytes long.
 Data: < d -O           > 08 64 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014F2D815800, 16 bytes long.
 Data: < c -O           > E0 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014F2D80FD30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000014F2D815670, 16 bytes long.
 Data: < c -O           > B8 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014F2D815A30, 16 bytes long.
 Data: < c -O           > 90 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014F2D8158A0, 16 bytes long.
 Data: <hc -O           > 68 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014F2D815620, 16 bytes long.
 Data: <@c -O           > 40 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014F2D814750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000014F2D815260, 16 bytes long.
 Data: <   -O           > D8 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014F2D80FCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000014F2D8158F0, 16 bytes long.
 Data: <   -O           > B0 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014F2D8155D0, 16 bytes long.
 Data: <   -O           > 88 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014F2D815580, 16 bytes long.
 Data: <`  -O           > 60 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014F2D8157B0, 16 bytes long.
 Data: <8  -O           > 38 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014F2D815530, 16 bytes long.
 Data: <   -O           > 10 8D 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014F2D815F80, 16 bytes long.
 Data: <   -O           > E8 8C 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014F2D80F850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000014F2D8153A0, 16 bytes long.
 Data: <   -O           > C0 8C 80 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014F2D808CC0, 320 bytes long.
 Data: < S -O   P  -O   > A0 53 81 2D 4F 01 00 00 50 F8 80 2D 4F 01 00 00 
{275} normal block at 0x0000014F2D815CB0, 16 bytes long.
 Data: < c -O           > 20 63 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014F2D8159E0, 16 bytes long.
 Data: < b -O           > F8 62 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014F2D80F7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000014F2D815AD0, 16 bytes long.
 Data: < b -O           > D0 62 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014F2D80F8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000014F2D815170, 16 bytes long.
 Data: < b -O           > 18 62 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014F2D815C60, 16 bytes long.
 Data: < a -O           > F0 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014F2D815B70, 16 bytes long.
 Data: < a -O           > C8 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014F2D8154E0, 16 bytes long.
 Data: < a -O           > A0 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014F2D815760, 16 bytes long.
 Data: <xa -O           > 78 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014F2D815440, 16 bytes long.
 Data: <Pa -O           > 50 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014F2D8153F0, 16 bytes long.
 Data: < C -O           > D0 43 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014F2D8143D0, 40 bytes long.
 Data: < S -O      -O   > F0 53 81 2D 4F 01 00 00 90 E5 7F 2D 4F 01 00 00 
{261} normal block at 0x0000014F2D815990, 16 bytes long.
 Data: <0a -O           > 30 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014F2D816070, 16 bytes long.
 Data: < a -O           > 08 61 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014F2D80FDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000014F2D815120, 16 bytes long.
 Data: < ` -O           > E0 60 81 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014F2D8160E0, 992 bytes long.
 Data: < Q -O      -O   > 20 51 81 2D 4F 01 00 00 F0 FD 80 2D 4F 01 00 00 
{93} normal block at 0x0000014F2D80F670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000014F2D80EB00, 16 bytes long.
 Data: <   -O           > 20 E5 7F 2D 4F 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014F2D7FE520, 40 bytes long.
 Data: <   -O   p  -O   > 00 EB 80 2D 4F 01 00 00 70 F6 80 2D 4F 01 00 00 
{70} normal block at 0x0000014F2D80F320, 16 bytes long.
 Data: <                > 80 EA EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014F2D80E9C0, 16 bytes long.
 Data: <@               > 40 E9 EC 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014F2D80E420, 16 bytes long.
 Data: < W              > F8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014F2D80EA60, 16 bytes long.
 Data: < W              > D8 57 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014F2D80EF60, 16 bytes long.
 Data: <P               > 50 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014F2D80F050, 16 bytes long.
 Data: <0               > 30 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014F2D80F280, 16 bytes long.
 Data: <                > E0 02 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014F2D80E970, 16 bytes long.
 Data: <                > 10 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014F2D80E8D0, 16 bytes long.
 Data: <p               > 70 04 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014F2D80EBF0, 16 bytes long.
 Data: <                > 18 C0 E7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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