Task 38582366

Name HIF2A_A26_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6773_0
Workunit 31546687
Created 13 Dec 2025, 2:51:33 UTC
Sent 13 Dec 2025, 2:51:37 UTC
Report deadline 18 Dec 2025, 2:51:37 UTC
Received 17 Dec 2025, 16:37:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 2 hours 19 min 3 sec
CPU time 1 hours 46 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,006.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.29 MB
Peak swap size 8.15 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:53:13 (199880): wrapper (7.9.26016): starting
18:53:13 (199880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
18:53:14 (199880): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:53:14 (199880): 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\17\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\17\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) : {3835116} normal block at 0x0000029E2F63BA40, 8 bytes long.
 Data: <  a/    > 00 00 61 2F 9E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000029E2F62C480, 1080 bytes long.
 Data: <                > FC E9 02 00 CD CD CD CD C4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029E2F62FD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:29:00 (121012): wrapper (7.9.26016): starting
11:29:00 (121012): 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\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x00000115215D3A80, 8 bytes long.
 Data: <   #    > 00 00 11 23 15 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000115215D4540, 1080 bytes long.
 Data: <                > 80 D9 01 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
11:52:11 (109220): wrapper (7.9.26016): starting
11:52:11 (109220): 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\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000001716D5030B0, 8 bytes long.
 Data: <   oq   > 00 00 07 6F 71 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001716D504490, 1080 bytes long.
 Data: <X               > 58 82 01 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
12:13:44 (122300): wrapper (7.9.26016): starting
12:13:44 (122300): 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\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x0000015848B73840, 8 bytes long.
 Data: <  kJX   > 00 00 6B 4A 58 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000015848B74530, 1080 bytes long.
 Data: <                > 14 B0 01 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
12:16:46 (117520): wrapper (7.9.26016): starting
12:16:46 (117520): 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\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x0000023AF1953A10, 8 bytes long.
 Data: <  0 :   > 00 00 30 F3 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000023AF1954490, 1080 bytes long.
 Data: <                > 8C E1 01 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
12:18:44 (119496): wrapper (7.9.26016): starting
12:18:44 (119496): 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\17\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
13:48:39 (119496): C:/Windows/system32/cmd.exe exited; CPU time 3779.468750
13:48:39 (119496): 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: 115560721 bytes.
Dumping objects ->
{1547} normal block at 0x0000023A8059D190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1536} normal block at 0x0000023A8059D4A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x0000023A8059D350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1514} normal block at 0x0000023A8059D120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1503} normal block at 0x0000023A8059D040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1472} normal block at 0x0000023A8058B310, 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) : {1459} normal block at 0x0000023A805A36A0, 8 bytes long.
 Data: <    :   > 00 00 0F 82 3A 02 00 00 
{308} normal block at 0x0000023A805A3F10, 8 bytes long.
 Data: < DZ :   > 90 44 5A 80 3A 02 00 00 
{299} normal block at 0x0000023A80590340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000023A805A3AB0, 16 bytes long.
 Data: < CZ :           > 98 43 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A805A3830, 16 bytes long.
 Data: <pCZ :           > 70 43 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A8059F4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000023A805A4000, 16 bytes long.
 Data: <HCZ :           > 48 43 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A805A3240, 16 bytes long.
 Data: < CZ :           > 20 43 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A805A37E0, 16 bytes long.
 Data: < BZ :           > F8 42 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A805A3BF0, 16 bytes long.
 Data: < BZ :           > D0 42 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A8059D2E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000023A805A3790, 16 bytes long.
 Data: <8 X :           > 38 E0 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A8059F600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000023A805A3DD0, 16 bytes long.
 Data: <  X :           > 10 E0 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A805A33D0, 16 bytes long.
 Data: <  X :           > E8 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A805A3D80, 16 bytes long.
 Data: <  X :           > C0 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A805A3740, 16 bytes long.
 Data: <  X :           > 98 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A805A36F0, 16 bytes long.
 Data: <p X :           > 70 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A805A3600, 16 bytes long.
 Data: <H X :           > 48 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A8059ECA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000023A805A3B50, 16 bytes long.
 Data: <  X :           > 20 DF 58 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A8058DF20, 320 bytes long.
 Data: <P;Z :     Y :   > 50 3B 5A 80 3A 02 00 00 A0 EC 59 80 3A 02 00 00 
{278} normal block at 0x0000023A805A31A0, 16 bytes long.
 Data: < BZ :           > B0 42 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A805A3C90, 16 bytes long.
 Data: < BZ :           > 88 42 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A8059F240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000023A805A35B0, 16 bytes long.
 Data: <`BZ :           > 60 42 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A8059ED60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000023A805A3100, 16 bytes long.
 Data: < AZ :           > A8 41 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A805A31F0, 16 bytes long.
 Data: < AZ :           > 80 41 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A805A3560, 16 bytes long.
 Data: <XAZ :           > 58 41 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A805A3510, 16 bytes long.
 Data: <0AZ :           > 30 41 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A805A3650, 16 bytes long.
 Data: < AZ :           > 08 41 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A805A3D30, 16 bytes long.
 Data: < @Z :           > E0 40 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A805A3290, 16 bytes long.
 Data: <  Y :           > D0 CF 59 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A8059CFD0, 40 bytes long.
 Data: < 2Z :     X :   > 90 32 5A 80 3A 02 00 00 10 B3 58 80 3A 02 00 00 
{264} normal block at 0x0000023A805A3470, 16 bytes long.
 Data: < @Z :           > C0 40 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A805A3CE0, 16 bytes long.
 Data: < @Z :           > 98 40 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A8059FA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000023A805A3C40, 16 bytes long.
 Data: <p@Z :           > 70 40 5A 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A805A4070, 992 bytes long.
 Data: <@<Z :     Y :   > 40 3C 5A 80 3A 02 00 00 80 FA 59 80 3A 02 00 00 
{96} normal block at 0x0000023A8059F180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000023A8059BAE0, 16 bytes long.
 Data: <  Y :           > 80 D5 59 80 3A 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023A8059D580, 40 bytes long.
 Data: <  Y :     Y :   > E0 BA 59 80 3A 02 00 00 80 F1 59 80 3A 02 00 00 
{73} normal block at 0x0000023A8059B9A0, 16 bytes long.
 Data: <  s?            > 80 EA 73 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023A8059B220, 16 bytes long.
 Data: <@ s?            > 40 E9 73 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023A8059B720, 16 bytes long.
 Data: < Wp?            > F8 57 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023A8059AF50, 16 bytes long.
 Data: < Wp?            > D8 57 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A8059B6D0, 16 bytes long.
 Data: <P p?            > 50 04 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A8059B950, 16 bytes long.
 Data: <0 p?            > 30 04 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A8059B900, 16 bytes long.
 Data: <  p?            > E0 02 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A8059B590, 16 bytes long.
 Data: <  p?            > 10 04 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A8059B0E0, 16 bytes long.
 Data: <p p?            > 70 04 70 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A8059B680, 16 bytes long.
 Data: <  n?            > 18 C0 6E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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