Task 38581927

Name HIF2A_A21_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0193_0
Workunit 31546316
Created 12 Dec 2025, 17:26:54 UTC
Sent 12 Dec 2025, 17:26:56 UTC
Report deadline 17 Dec 2025, 17:26:56 UTC
Received 12 Dec 2025, 23:33:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 4 hours 52 min 24 sec
CPU time 4 hours 52 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,716.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 436.53 MB
Peak swap size 6.45 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:18:25 (62532): wrapper (7.9.26016): starting
19:18:25 (62532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
19:18:26 (62532): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:18:26 (62532): 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) : {3835133} normal block at 0x0000017A20D57100, 8 bytes long.
 Data: <  z"z   > 00 00 7A 22 7A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000017A229B7160, 1080 bytes long.
 Data: <                > B4 F8 00 00 CD CD CD CD F4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000017A20D5C800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:43:49 (64248): wrapper (7.9.26016): starting
19:43:49 (64248): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x000002157DA426C0, 8 bytes long.
 Data: <   }    > 00 00 A0 7D 15 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002157DA43CA0, 1080 bytes long.
 Data: <L       D       > 4C CA 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
19:46:16 (64060): wrapper (7.9.26016): starting
19:46:16 (64060): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x0000025806A521D0, 8 bytes long.
 Data: <  H X   > 00 00 48 08 58 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000025806A53C60, 1080 bytes long.
 Data: <        ,       > C4 AB 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
19:50:40 (61264): wrapper (7.9.26016): starting
19:50:40 (61264): 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: Exiting with failure status due to previous errors
00:33:19 (61264): C:/Windows/system32/cmd.exe exited; CPU time 17041.468750
00:33:19 (61264): 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: 281945801 bytes.
Dumping objects ->
{1572} normal block at 0x000001DE9C34D010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1561} normal block at 0x000001DE9C34D4E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x000001DE9C34D5C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1539} normal block at 0x000001DE9C34D240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001DE9C34D160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1497} normal block at 0x000001DE9C338F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1486} normal block at 0x000001DE9C335C80, 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) : {1483} normal block at 0x000001DE9C352100, 8 bytes long.
 Data: <        > 00 00 CB 9D DE 01 00 00 
{881} normal block at 0x000001DE9C34D6F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{301} normal block at 0x000001DE9C352C40, 8 bytes long.
 Data: < H5     > A0 48 35 9C DE 01 00 00 
{292} normal block at 0x000001DE9C33DB50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001DE9C352BA0, 16 bytes long.
 Data: < G5             > A8 47 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE9C352F10, 16 bytes long.
 Data: < G5             > 80 47 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE9C34DEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001DE9C352B00, 16 bytes long.
 Data: <XG5             > 58 47 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE9C352A60, 16 bytes long.
 Data: <0G5             > 30 47 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE9C352C90, 16 bytes long.
 Data: < G5             > 08 47 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE9C352790, 16 bytes long.
 Data: < F5             > E0 46 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE9C34D1D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001DE9C352740, 16 bytes long.
 Data: < \3             > 18 5C 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE9C34E8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001DE9C352290, 16 bytes long.
 Data: < [3             > F0 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE9C352380, 16 bytes long.
 Data: < [3             > C8 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE9C3521F0, 16 bytes long.
 Data: < [3             > A0 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE9C352920, 16 bytes long.
 Data: <x[3             > 78 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE9C352150, 16 bytes long.
 Data: <P[3             > 50 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE9C352BF0, 16 bytes long.
 Data: <([3             > 28 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE9C34E260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001DE9C352970, 16 bytes long.
 Data: < [3             > 00 5B 33 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE9C335B00, 320 bytes long.
 Data: <p)5     ` 4     > 70 29 35 9C DE 01 00 00 60 E2 34 9C DE 01 00 00 
{271} normal block at 0x000001DE9C3526F0, 16 bytes long.
 Data: < F5             > C0 46 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE9C352A10, 16 bytes long.
 Data: < F5             > 98 46 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE9C34DFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001DE9C352B50, 16 bytes long.
 Data: <pF5             > 70 46 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE9C34DF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001DE9C352EC0, 16 bytes long.
 Data: < E5             > B8 45 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE9C352600, 16 bytes long.
 Data: < E5             > 90 45 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE9C352560, 16 bytes long.
 Data: <hE5             > 68 45 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE9C352650, 16 bytes long.
 Data: <@E5             > 40 45 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE9C352880, 16 bytes long.
 Data: < E5             > 18 45 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE9C352240, 16 bytes long.
 Data: < D5             > F0 44 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE9C3524C0, 16 bytes long.
 Data: <  4             > 80 D0 34 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE9C34D080, 40 bytes long.
 Data: < $5     @ 3     > C0 24 35 9C DE 01 00 00 40 8F 33 9C DE 01 00 00 
{257} normal block at 0x000001DE9C3520B0, 16 bytes long.
 Data: < D5             > D0 44 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DE9C353000, 16 bytes long.
 Data: < D5             > A8 44 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DE9C34E6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001DE9C352470, 16 bytes long.
 Data: < D5             > 80 44 35 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DE9C354480, 992 bytes long.
 Data: <p$5       4     > 70 24 35 9C DE 01 00 00 E0 E6 34 9C DE 01 00 00 
{89} normal block at 0x000001DE9C34DAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001DE9C347C60, 16 bytes long.
 Data: <  4             > A0 CF 34 9C DE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001DE9C34CFA0, 40 bytes long.
 Data: <`|4       4     > 60 7C 34 9C DE 01 00 00 E0 DA 34 9C DE 01 00 00 
{66} normal block at 0x000001DE9C3482F0, 16 bytes long.
 Data: <   :            > 80 EA 1A 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE9C347E40, 16 bytes long.
 Data: <@  :            > 40 E9 1A 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE9C348020, 16 bytes long.
 Data: < W :            > F8 57 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE9C347FD0, 16 bytes long.
 Data: < W :            > D8 57 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE9C347440, 16 bytes long.
 Data: <P  :            > 50 04 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE9C3477B0, 16 bytes long.
 Data: <0  :            > 30 04 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE9C347940, 16 bytes long.
 Data: <   :            > E0 02 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE9C347760, 16 bytes long.
 Data: <   :            > 10 04 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DE9C348250, 16 bytes long.
 Data: <p  :            > 70 04 17 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DE9C347F80, 16 bytes long.
 Data: <   :            > 18 C0 15 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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