Task 38682727

Name test_0-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND6774_0
Workunit 31624322
Created 27 Oct 2026, 8:51:14 UTC
Sent 27 Oct 2026, 8:51:20 UTC
Report deadline 1 Nov 2026, 8:51:20 UTC
Received 27 Oct 2026, 16:53:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593978
Run time 41 min 15 sec
CPU time 38 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,492.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.88 MB
Peak swap size 12.92 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:12:46 (24612): wrapper (7.9.26016): starting
07:12:46 (24612): 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
07:12:48 (24612): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:12:48 (24612): 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\36\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\36\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) : {3835136} normal block at 0x0000023A2E5268F0, 8 bytes long.
 Data: <  M.:   > 00 00 4D 2E 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000023A302F5700, 1080 bytes long.
 Data: < j      d       > 08 6A 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023A2E531500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:57:37 (23404): wrapper (7.9.26016): starting
07:57:37 (23404): 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\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000002480C343170, 8 bytes long.
 Data: <  1 H   > 00 00 31 0C 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002480C3439E0, 1080 bytes long.
 Data: <        H       > 1C 20 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:18:05 (1556): wrapper (7.9.26016): starting
10:18:05 (1556): 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\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001CDB20F2D10, 8 bytes long.
 Data: <        > 00 00 08 B2 CD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001CDB20F39E0, 1080 bytes long.
 Data: <8_      H       > 38 5F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:30:29 (26564): wrapper (7.9.26016): starting
10:30:29 (26564): 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\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001F1C90F4210, 8 bytes long.
 Data: <        > 00 00 08 C9 F1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F1C90EDAA0, 1080 bytes long.
 Data: <xC      \       > 78 43 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
12:48:58 (26816): wrapper (7.9.26016): starting
12:48:58 (26816): 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\36\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
12:51:44 (26816): C:/Windows/system32/cmd.exe exited; CPU time 142.078125
12:51:44 (26816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 2852932 bytes.
Dumping objects ->
{1574} normal block at 0x0000027C4B5AC910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x0000027C4B5AC9F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x0000027C4B5AC8A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x0000027C4B5ACB40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x0000027C4B5ACD00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x0000027C4B59AFB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x0000027C4B59AF10, 85 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) : {1485} normal block at 0x0000027C4B5B2CC0, 8 bytes long.
 Data: <  WK|   > 00 00 57 4B 7C 02 00 00 
{882} normal block at 0x0000027C4B5B34B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x0000027C4B5B2C70, 8 bytes long.
 Data: < 9[K|   > E0 39 5B 4B 7C 02 00 00 
{293} normal block at 0x0000027C4B596300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027C4B5B2C20, 16 bytes long.
 Data: < 8[K|           > E8 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027C4B5B2FE0, 16 bytes long.
 Data: < 8[K|           > C0 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027C4B5AD610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027C4B5B2BD0, 16 bytes long.
 Data: < 8[K|           > 98 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027C4B5B2B80, 16 bytes long.
 Data: <p8[K|           > 70 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027C4B5B2F90, 16 bytes long.
 Data: <H8[K|           > 48 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027C4B5B2EF0, 16 bytes long.
 Data: < 8[K|           > 20 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027C4B5ACBB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027C4B5B2B30, 16 bytes long.
 Data: <  ZK|           > 08 C6 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027C4B5AD190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027C4B5B2A90, 16 bytes long.
 Data: <  ZK|           > E0 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C4B5B29F0, 16 bytes long.
 Data: <  ZK|           > B8 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027C4B5B2950, 16 bytes long.
 Data: <  ZK|           > 90 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027C4B5B3260, 16 bytes long.
 Data: <h ZK|           > 68 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027C4B5B2900, 16 bytes long.
 Data: <@ ZK|           > 40 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027C4B5B28B0, 16 bytes long.
 Data: <  ZK|           > 18 C5 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027C4B5AD670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027C4B5B2A40, 16 bytes long.
 Data: <  ZK|           > F0 C4 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027C4B5AC4F0, 320 bytes long.
 Data: <@*[K|   p ZK|   > 40 2A 5B 4B 7C 02 00 00 70 D6 5A 4B 7C 02 00 00 
{272} normal block at 0x0000027C4B5B2810, 16 bytes long.
 Data: < 8[K|           > 00 38 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027C4B5B2770, 16 bytes long.
 Data: < 7[K|           > D8 37 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027C4B5AD3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027C4B5B2450, 16 bytes long.
 Data: < 7[K|           > B0 37 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027C4B5AD130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027C4B5B2860, 16 bytes long.
 Data: < 6[K|           > F8 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027C4B5B2680, 16 bytes long.
 Data: < 6[K|           > D0 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027C4B5B3210, 16 bytes long.
 Data: < 6[K|           > A8 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027C4B5B31C0, 16 bytes long.
 Data: < 6[K|           > 80 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C4B5B2AE0, 16 bytes long.
 Data: <X6[K|           > 58 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027C4B5B2590, 16 bytes long.
 Data: <06[K|           > 30 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C4B5B30D0, 16 bytes long.
 Data: <0 ZK|           > 30 C8 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027C4B5AC830, 40 bytes long.
 Data: < 0[K|     YK|   > D0 30 5B 4B 7C 02 00 00 B0 AF 59 4B 7C 02 00 00 
{258} normal block at 0x0000027C4B5B2D10, 16 bytes long.
 Data: < 6[K|           > 10 36 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027C4B5B3350, 16 bytes long.
 Data: < 5[K|           > E8 35 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027C4B5ADB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027C4B5B24F0, 16 bytes long.
 Data: < 5[K|           > C0 35 5B 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027C4B5B35C0, 992 bytes long.
 Data: < $[K|   P ZK|   > F0 24 5B 4B 7C 02 00 00 50 DB 5A 4B 7C 02 00 00 
{90} normal block at 0x0000027C4B5ACFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027C4B5A6A30, 16 bytes long.
 Data: <  ZK|           > D0 CA 5A 4B 7C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027C4B5ACAD0, 40 bytes long.
 Data: <0jZK|     ZK|   > 30 6A 5A 4B 7C 02 00 00 B0 CF 5A 4B 7C 02 00 00 
{67} normal block at 0x0000027C4B5A6D00, 16 bytes long.
 Data: <  W?            > 80 EA 57 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027C4B5A70C0, 16 bytes long.
 Data: <@ W?            > 40 E9 57 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027C4B5A6B20, 16 bytes long.
 Data: < WT?            > F8 57 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027C4B5A7250, 16 bytes long.
 Data: < WT?            > D8 57 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027C4B5A68A0, 16 bytes long.
 Data: <P T?            > 50 04 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027C4B5A72A0, 16 bytes long.
 Data: <0 T?            > 30 04 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027C4B5A69E0, 16 bytes long.
 Data: <  T?            > E0 02 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027C4B5A64E0, 16 bytes long.
 Data: <  T?            > 10 04 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027C4B5A6E90, 16 bytes long.
 Data: <p T?            > 70 04 54 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027C4B5A7160, 16 bytes long.
 Data: <  R?            > 18 C0 52 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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