Task 38686687

Name test_789-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND0010_0
Workunit 31628109
Created 28 Oct 2026, 3:52:56 UTC
Sent 28 Oct 2026, 3:53:07 UTC
Report deadline 2 Nov 2026, 3:53:07 UTC
Received 28 Oct 2026, 7:20:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652367
Run time 1 hours 34 min 42 sec
CPU time 1 hours 24 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,724.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.21 MB
Peak swap size 12.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:14:11 (31304): wrapper (7.9.26016): starting
08:14:11 (31304): 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
08:14:16 (31304): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:14:16 (31304): 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\26\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\26\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) : {3835441} normal block at 0x000001E0BE68E1C0, 8 bytes long.
 Data: <        > 00 00 D4 BE E0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001E0BE76E950, 1080 bytes long.
 Data: <        p       > D0 12 00 00 CD CD CD CD 70 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001E0BE691D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:17:34 (31340): wrapper (7.9.26016): starting
08:17:34 (31340): 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\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1777} normal block at 0x00000253C7516370, 8 bytes long.
 Data: <    S   > 00 00 A9 C7 53 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000253C7516C10, 1080 bytes long.
 Data: <        H       > C4 94 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
09:06:41 (37968): wrapper (7.9.26016): starting
09:06:41 (37968): 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\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1777} normal block at 0x000001F48AF25C10, 8 bytes long.
 Data: <  >     > 00 00 3E 8B F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F48AF26BE0, 1080 bytes long.
 Data: <|#      P       > 7C 23 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
09:32:02 (16072): wrapper (7.9.26016): starting
09:32:02 (16072): 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\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1777} normal block at 0x000001455F566610, 8 bytes long.
 Data: <   _E   > 00 00 A5 5F 45 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001455F566BE0, 1080 bytes long.
 Data: <        H       > D4 8C 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
09:46:22 (37040): wrapper (7.9.26016): starting
09:46:22 (37040): 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\26\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
10:19:04 (37040): C:/Windows/system32/cmd.exe exited; CPU time 1851.437500
10:19:04 (37040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 43493125 bytes.
Dumping objects ->
{1866} normal block at 0x000001DD4AF15680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1855} normal block at 0x000001DD4AF15370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1844} normal block at 0x000001DD4AF15610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1833} normal block at 0x000001DD4AF154C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1822} normal block at 0x000001DD4AF155A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1791} normal block at 0x000001DD4AEFF980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1780} normal block at 0x000001DD4AEFD9B0, 102 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) : {1777} normal block at 0x000001DD4AF16200, 8 bytes long.
 Data: <   L    > 00 00 8E 4C DD 01 00 00 
{1034} normal block at 0x000001DD4AEFC780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000001DD4AF15A80, 8 bytes long.
 Data: < k J    > E0 6B F1 4A DD 01 00 00 
{296} normal block at 0x000001DD4AF06220, 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 0x000001DD4AF15B20, 16 bytes long.
 Data: < j J            > E8 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DD4AF16700, 16 bytes long.
 Data: < j J            > C0 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD4AF0DD20, 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 0x000001DD4AF16390, 16 bytes long.
 Data: < j J            > 98 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD4AF16610, 16 bytes long.
 Data: <pj J            > 70 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD4AF15940, 16 bytes long.
 Data: <Hj J            > 48 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD4AF16020, 16 bytes long.
 Data: < j J            > 20 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD4AF14FF0, 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 0x000001DD4AF15EE0, 16 bytes long.
 Data: <x  J            > 78 BB EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD4AF0D840, 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 0x000001DD4AF16340, 16 bytes long.
 Data: <P  J            > 50 BB EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD4AF16520, 16 bytes long.
 Data: <(  J            > 28 BB EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD4AF15E40, 16 bytes long.
 Data: <   J            > 00 BB EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD4AF16250, 16 bytes long.
 Data: <   J            > D8 BA EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD4AF162F0, 16 bytes long.
 Data: <   J            > B0 BA EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD4AF165C0, 16 bytes long.
 Data: <   J            > 88 BA EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD4AF0DCC0, 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 0x000001DD4AF15BC0, 16 bytes long.
 Data: <`  J            > 60 BA EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD4AEFBA60, 320 bytes long.
 Data: < [ J       J    > C0 5B F1 4A DD 01 00 00 C0 DC F0 4A DD 01 00 00 
{275} normal block at 0x000001DD4AF15AD0, 16 bytes long.
 Data: < j J            > 00 6A F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DD4AF159E0, 16 bytes long.
 Data: < i J            > D8 69 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD4AF0D780, 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 0x000001DD4AF158A0, 16 bytes long.
 Data: < i J            > B0 69 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD4AF0DF60, 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 0x000001DD4AF15D00, 16 bytes long.
 Data: < h J            > F8 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD4AF15E90, 16 bytes long.
 Data: < h J            > D0 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD4AF15DF0, 16 bytes long.
 Data: < h J            > A8 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD4AF15D50, 16 bytes long.
 Data: < h J            > 80 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD4AF15DA0, 16 bytes long.
 Data: <Xh J            > 58 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD4AF15CB0, 16 bytes long.
 Data: <0h J            > 30 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD4AF16070, 16 bytes long.
 Data: <0U J            > 30 55 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD4AF15530, 40 bytes long.
 Data: <p` J       J    > 70 60 F1 4A DD 01 00 00 80 F9 EF 4A DD 01 00 00 
{261} normal block at 0x000001DD4AF15F30, 16 bytes long.
 Data: < h J            > 10 68 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD4AF15A30, 16 bytes long.
 Data: < g J            > E8 67 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD4AF0D720, 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 0x000001DD4AF15990, 16 bytes long.
 Data: < g J            > C0 67 F1 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DD4AF167C0, 992 bytes long.
 Data: < Y J       J    > 90 59 F1 4A DD 01 00 00 20 D7 F0 4A DD 01 00 00 
{93} normal block at 0x000001DD4AF0D600, 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 0x000001DD4AF0F880, 16 bytes long.
 Data: <@  J            > 40 D9 EF 4A DD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DD4AEFD940, 40 bytes long.
 Data: <   J       J    > 80 F8 F0 4A DD 01 00 00 00 D6 F0 4A DD 01 00 00 
{70} normal block at 0x000001DD4AF0F790, 16 bytes long.
 Data: <   Z            > 80 EA 19 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD4AF0F6F0, 16 bytes long.
 Data: <@  Z            > 40 E9 19 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD4AF0FEC0, 16 bytes long.
 Data: < W Z            > F8 57 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD4AF0FC90, 16 bytes long.
 Data: < W Z            > D8 57 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD4AF0FDD0, 16 bytes long.
 Data: <P  Z            > 50 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD4AF0F600, 16 bytes long.
 Data: <0  Z            > 30 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD4AF0F740, 16 bytes long.
 Data: <   Z            > E0 02 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD4AF0F9C0, 16 bytes long.
 Data: <   Z            > 10 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD4AF0FE20, 16 bytes long.
 Data: <p  Z            > 70 04 16 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD4AF0F100, 16 bytes long.
 Data: <   Z            > 18 C0 14 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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