Task 38582504

Name HIF2A_A14_A20_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9131_0
Workunit 31546811
Created 13 Dec 2025, 6:17:33 UTC
Sent 13 Dec 2025, 6:17:37 UTC
Report deadline 18 Dec 2025, 6:17:37 UTC
Received 13 Dec 2025, 16:41:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637915
Run time 3 hours 6 min 9 sec
CPU time 3 hours 5 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,107.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.72 MB
Peak swap size 12.63 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:19:20 (30228): wrapper (7.9.26016): starting
01:19:20 (30228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20_equil.pdb
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20_mdlambda.pdb
QB_A14_A20_min.pdb
QB_A14_A20_npt.pdb
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
QB_A14_A20_therm.pdb
run.bat
run.sh
01:19:22 (30228): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:19:22 (30228): 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\4\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\4\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.
09:42:24 (12324): wrapper (7.9.26016): starting
09:42:24 (12324): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000113E2D65660, 8 bytes long.
 Data: <  y     > 00 00 79 E4 13 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000113E2D665E0, 1080 bytes long.
 Data: < "              > D4 22 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:44:00 (16256): wrapper (7.9.26016): starting
09:44:00 (16256): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000024811CD58E0, 8 bytes long.
 Data: <    H   > 00 00 0B 12 48 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024811CD6790, 1080 bytes long.
 Data: < C              > D0 43 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
10:21:43 (12008): wrapper (7.9.26016): starting
10:21:43 (12008): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000026F14445E90, 8 bytes long.
 Data: <    o   > 00 00 95 14 6F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000026F14446500, 1080 bytes long.
 Data: < b              > B0 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:27:44 (6316): wrapper (7.9.26016): starting
11:27:44 (6316): 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\4\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
11:41:24 (6316): C:/Windows/system32/cmd.exe exited; CPU time 794.828125
11:41:24 (6316): 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: 16420788 bytes.
Dumping objects ->
{1542} normal block at 0x0000024C877C4510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000024C877C49E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x0000024C877C4970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1509} normal block at 0x0000024C877C4AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x0000024C877C4660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1467} normal block at 0x0000024C877B0590, 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) : {1454} normal block at 0x0000024C877C53A0, 8 bytes long.
 Data: <  - L   > 00 00 2D 89 4C 02 00 00 
{304} normal block at 0x0000024C877C5AD0, 8 bytes long.
 Data: < e| L   > 00 65 7C 87 4C 02 00 00 
{295} normal block at 0x0000024C877B1F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000024C877C6070, 16 bytes long.
 Data: < d| L           > 08 64 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C877C5940, 16 bytes long.
 Data: < c| L           > E0 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024C877C0C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000024C877C5300, 16 bytes long.
 Data: < c| L           > B8 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C877C58A0, 16 bytes long.
 Data: < c| L           > 90 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C877C54E0, 16 bytes long.
 Data: <hc| L           > 68 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C877C5D50, 16 bytes long.
 Data: <@c| L           > 40 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C877C4900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000024C877C5850, 16 bytes long.
 Data: <  z L           > B8 B2 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C877C0A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000024C877C5620, 16 bytes long.
 Data: <  z L           > 90 B2 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C877C5490, 16 bytes long.
 Data: <h z L           > 68 B2 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C877C5E40, 16 bytes long.
 Data: <@ z L           > 40 B2 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C877C5B20, 16 bytes long.
 Data: <  z L           > 18 B2 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C877C5350, 16 bytes long.
 Data: <  z L           > F0 B1 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C877C5800, 16 bytes long.
 Data: <  z L           > C8 B1 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C877C1070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000024C877C52B0, 16 bytes long.
 Data: <  z L           > A0 B1 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C877AB1A0, 320 bytes long.
 Data: < R| L   p | L   > B0 52 7C 87 4C 02 00 00 70 10 7C 87 4C 02 00 00 
{274} normal block at 0x0000024C877C5FD0, 16 bytes long.
 Data: < c| L           > 20 63 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C877C55D0, 16 bytes long.
 Data: < b| L           > F8 62 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C877C1130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000024C877C5210, 16 bytes long.
 Data: < b| L           > D0 62 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C877C13D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000024C877C5170, 16 bytes long.
 Data: < b| L           > 18 62 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C877C5F80, 16 bytes long.
 Data: < a| L           > F0 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C877C5D00, 16 bytes long.
 Data: < a| L           > C8 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C877C5E90, 16 bytes long.
 Data: < a| L           > A0 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C877C5F30, 16 bytes long.
 Data: <xa| L           > 78 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C877C5260, 16 bytes long.
 Data: <Pa| L           > 50 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C877C5A80, 16 bytes long.
 Data: < H| L           > 90 48 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024C877C4890, 40 bytes long.
 Data: < Z| L     { L   > 80 5A 7C 87 4C 02 00 00 90 05 7B 87 4C 02 00 00 
{260} normal block at 0x0000024C877C5710, 16 bytes long.
 Data: <0a| L           > 30 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C877C5B70, 16 bytes long.
 Data: < a| L           > 08 61 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024C877C0FB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000024C877C51C0, 16 bytes long.
 Data: < `| L           > E0 60 7C 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024C877C60E0, 992 bytes long.
 Data: < Q| L     | L   > C0 51 7C 87 4C 02 00 00 B0 0F 7C 87 4C 02 00 00 
{92} normal block at 0x0000024C877C0890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000024C877BD5C0, 16 bytes long.
 Data: <  z L           > 00 D6 7A 87 4C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024C877AD600, 40 bytes long.
 Data: <  { L     | L   > C0 D5 7B 87 4C 02 00 00 90 08 7C 87 4C 02 00 00 
{69} normal block at 0x0000024C877BD4D0, 16 bytes long.
 Data: <                > 80 EA 93 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024C877BD7F0, 16 bytes long.
 Data: <@               > 40 E9 93 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C877BCFD0, 16 bytes long.
 Data: < W              > F8 57 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C877BDC00, 16 bytes long.
 Data: < W              > D8 57 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C877BD2A0, 16 bytes long.
 Data: <P               > 50 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C877BCF30, 16 bytes long.
 Data: <0               > 30 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C877BDA20, 16 bytes long.
 Data: <                > E0 02 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C877BD6B0, 16 bytes long.
 Data: <                > 10 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C877BD430, 16 bytes long.
 Data: <p               > 70 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024C877BCF80, 16 bytes long.
 Data: <                > 18 C0 8E D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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