Task 38581453

Name HIF2A_A26_A07_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5936_0
Workunit 31545975
Created 12 Dec 2025, 10:48:44 UTC
Sent 12 Dec 2025, 10:48:57 UTC
Report deadline 17 Dec 2025, 10:48:57 UTC
Received 12 Dec 2025, 14:28:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 39 min
CPU time 3 hours 28 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.13 MB
Peak swap size 12.52 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:50:30 (180396): wrapper (7.9.26016): starting
03:50:30 (180396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A07_0.pdb
QB_A26_A07_0.xml
QB_A26_A07_equil.pdb
QB_A26_A07.inpcrd
QB_A26_A07_input.yaml
QB_A26_A07_mdlambda.pdb
QB_A26_A07_min.pdb
QB_A26_A07_npt.pdb
QB_A26_A07.pdb
QB_A26_A07.prmtop
QB_A26_A07_sys.xml
QB_A26_A07_therm.pdb
run.bat
run.sh
03:50:31 (180396): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:50:31 (180396): 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\28\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\28\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.
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
07:28:08 (180396): C:/Windows/system32/cmd.exe exited; CPU time 12487.156250
07:28:08 (180396): 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: 269904322 bytes.
Dumping objects ->
{3835633} normal block at 0x0000019D0D6DD2A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x0000019D0D6DC7B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x0000019D0D6DCF90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x0000019D0D6DC660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x0000019D0BA14CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x0000019D0D72A040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000019D0D73C8C0, 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) : {3835544} normal block at 0x0000019D0BA0D790, 8 bytes long.
 Data: <  &#154;     > 00 00 9A 0B 9D 01 00 00 
{3834735} normal block at 0x0000019D0D73D0E0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000019D0BA0D380, 8 bytes long.
 Data: <0&#215;&#159;     > 30 D7 9F 0B 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019D0BA00DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019D0BA026C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000019D0BA15CA0, 16 bytes long.
 Data: <&#200;f&#161;             > C8 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019D0BA15CF0, 16 bytes long.
 Data: <&#160;f&#161;             > A0 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019D0BA101D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000019D0BA15A20, 16 bytes long.
 Data: <xf&#161;             > 78 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019D0BA15F20, 16 bytes long.
 Data: <Pf&#161;             > 50 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019D0BA15930, 16 bytes long.
 Data: <(f&#161;             > 28 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019D0BA162E0, 16 bytes long.
 Data: < f&#161;             > 00 66 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019D0BA14ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000019D0BA158E0, 16 bytes long.
 Data: <&#232;&#180;&#159;             > E8 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019D0BA0F630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000019D0BA15ED0, 16 bytes long.
 Data: <&#192;&#180;&#159;             > C0 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D0BA15BB0, 16 bytes long.
 Data: < &#180;&#159;             > 98 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D0BA16100, 16 bytes long.
 Data: <p&#180;&#159;             > 70 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019D0BA15890, 16 bytes long.
 Data: <H&#180;&#159;             > 48 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019D0BA15520, 16 bytes long.
 Data: < &#180;&#159;             > 20 B4 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019D0BA15840, 16 bytes long.
 Data: <&#248;&#179;&#159;             > F8 B3 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019D0BA0FAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000019D0BA16060, 16 bytes long.
 Data: <&#208;&#179;&#159;             > D0 B3 9F 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019D0B9FB3D0, 320 bytes long.
 Data: <``&#161;     &#176;&#250;&#160;     > 60 60 A1 0B 9D 01 00 00 B0 FA A0 0B 9D 01 00 00 
{280} normal block at 0x0000019D0BA15B60, 16 bytes long.
 Data: <&#224;e&#161;             > E0 65 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019D0BA154D0, 16 bytes long.
 Data: <&#184;e&#161;             > B8 65 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019D0BA0FF90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000019D0BA157A0, 16 bytes long.
 Data: < e&#161;             > 90 65 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019D0BA0FF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000019D0BA15E30, 16 bytes long.
 Data: <&#216;d&#161;             > D8 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019D0BA15C00, 16 bytes long.
 Data: <&#176;d&#161;             > B0 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019D0BA16290, 16 bytes long.
 Data: < d&#161;             > 88 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019D0BA157F0, 16 bytes long.
 Data: <`d&#161;             > 60 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019D0BA15750, 16 bytes long.
 Data: <8d&#161;             > 38 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D0BA15700, 16 bytes long.
 Data: < d&#161;             > 10 64 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019D0BA16010, 16 bytes long.
 Data: <&#208;G&#161;             > D0 47 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D0BA147D0, 40 bytes long.
 Data: < `&#161;     @&#160;r     > 10 60 A1 0B 9D 01 00 00 40 A0 72 0D 9D 01 00 00 
{266} normal block at 0x0000019D0BA156B0, 16 bytes long.
 Data: <&#240;c&#161;             > F0 63 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D0BA16240, 16 bytes long.
 Data: <&#200;c&#161;             > C8 63 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019D0BA0FBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000019D0BA15D90, 16 bytes long.
 Data: <&#160;c&#161;             > A0 63 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019D0BA163A0, 992 bytes long.
 Data: < ]&#161;     &#208;&#251;&#160;     > 90 5D A1 0B 9D 01 00 00 D0 FB A0 0B 9D 01 00 00 
{98} normal block at 0x0000019D0BA0F4B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000019D0BA0D6F0, 16 bytes long.
 Data: <&#176;H&#161;             > B0 48 A1 0B 9D 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000019D0BA148B0, 40 bytes long.
 Data: <&#240;&#214;&#160;     &#176;&#244;&#160;     > F0 D6 A0 0B 9D 01 00 00 B0 F4 A0 0B 9D 01 00 00 
{75} normal block at 0x0000019D0BA0D970, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019D0BA0D240, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019D0BA0D2E0, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019D0BA0E050, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019D0BA0D510, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019D0BA0D5B0, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019D0BA0D650, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019D0BA0D8D0, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019D0BA0D1F0, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D0BA0DD80, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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