Task 38584740

Name HIF2A_A29_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9317_0
Workunit 31548262
Created 17 Dec 2025, 23:06:06 UTC
Sent 17 Dec 2025, 23:06:07 UTC
Report deadline 22 Dec 2025, 23:06:07 UTC
Received 18 Dec 2025, 2:31:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 2 hours 59 min 59 sec
CPU time 2 hours 50 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.67 MB
Peak swap size 6.47 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:30:55 (14028): wrapper (7.9.26016): starting
23:30:55 (14028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A02_0.pdb
QB_A29_A02_0.xml
QB_A29_A02_equil.pdb
QB_A29_A02.inpcrd
QB_A29_A02_input.yaml
QB_A29_A02_mdlambda.pdb
QB_A29_A02_min.pdb
QB_A29_A02_npt.pdb
QB_A29_A02.pdb
QB_A29_A02.prmtop
QB_A29_A02_sys.xml
QB_A29_A02_therm.pdb
run.bat
run.sh
23:30:57 (14028): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:57 (14028): 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.
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
02:29:50 (14028): C:/Windows/system32/cmd.exe exited; CPU time 10223.250000
02:29:50 (14028): 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: 148173027 bytes.
Dumping objects ->
{3835307} normal block at 0x000002A8BAD4C2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000002A8B9084A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000002A8B90849B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000002A8B9084A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000002A8B9084710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000002A8BAD937F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002A8BADAEB50, 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) : {3835218} normal block at 0x000002A8B907D510, 8 bytes long.
 Data: <  P&#185;&#168;   > 00 00 50 B9 A8 02 00 00 
{3834571} normal block at 0x000002A8BADAE940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002A8B907D1F0, 8 bytes long.
 Data: <&#176;&#212; &#185;&#168;   > B0 D4 06 B9 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A8B90713E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A8B90716C0, 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 0x000002A8B9085660, 16 bytes long.
 Data: <Hd &#185;&#168;           > 48 64 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A8B90856B0, 16 bytes long.
 Data: < d &#185;&#168;           > 20 64 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A8B9080DF0, 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 0x000002A8B9085B60, 16 bytes long.
 Data: <&#248;c &#185;&#168;           > F8 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A8B9085B10, 16 bytes long.
 Data: <&#208;c &#185;&#168;           > D0 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A8B9085AC0, 16 bytes long.
 Data: <&#168;c &#185;&#168;           > A8 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A8B9085A70, 16 bytes long.
 Data: < c &#185;&#168;           > 80 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A8B9084780, 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 0x000002A8B9085F20, 16 bytes long.
 Data: <h&#178; &#185;&#168;           > 68 B2 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A8B9080C70, 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 0x000002A8B90852A0, 16 bytes long.
 Data: <@&#178; &#185;&#168;           > 40 B2 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A8B9085980, 16 bytes long.
 Data: < &#178; &#185;&#168;           > 18 B2 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A8B9085E80, 16 bytes long.
 Data: <&#240;&#177; &#185;&#168;           > F0 B1 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A8B90858E0, 16 bytes long.
 Data: <&#200;&#177; &#185;&#168;           > C8 B1 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A8B90857F0, 16 bytes long.
 Data: <&#160;&#177; &#185;&#168;           > A0 B1 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A8B90853E0, 16 bytes long.
 Data: <x&#177; &#185;&#168;           > 78 B1 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A8B9081390, 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 0x000002A8B9086010, 16 bytes long.
 Data: <P&#177; &#185;&#168;           > 50 B1 06 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A8B906B150, 320 bytes long.
 Data: < ` &#185;&#168;      &#185;&#168;   > 10 60 08 B9 A8 02 00 00 90 13 08 B9 A8 02 00 00 
{274} normal block at 0x000002A8B9085610, 16 bytes long.
 Data: <`c &#185;&#168;           > 60 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A8B9085E30, 16 bytes long.
 Data: <8c &#185;&#168;           > 38 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A8B9080F10, 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 0x000002A8B9085FC0, 16 bytes long.
 Data: < c &#185;&#168;           > 10 63 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A8B90807F0, 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 0x000002A8B9085930, 16 bytes long.
 Data: <Xb &#185;&#168;           > 58 62 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A8B9085CA0, 16 bytes long.
 Data: <0b &#185;&#168;           > 30 62 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A8B9085570, 16 bytes long.
 Data: < b &#185;&#168;           > 08 62 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A8B9085390, 16 bytes long.
 Data: <&#224;a &#185;&#168;           > E0 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A8B9085890, 16 bytes long.
 Data: <&#184;a &#185;&#168;           > B8 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A8B90857A0, 16 bytes long.
 Data: < a &#185;&#168;           > 90 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A8B9085750, 16 bytes long.
 Data: <pK &#185;&#168;           > 70 4B 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A8B9084B70, 40 bytes long.
 Data: <PW &#185;&#168;   &#240;7&#217;&#186;&#168;   > 50 57 08 B9 A8 02 00 00 F0 37 D9 BA A8 02 00 00 
{260} normal block at 0x000002A8B90859D0, 16 bytes long.
 Data: <pa &#185;&#168;           > 70 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A8B9085480, 16 bytes long.
 Data: <Ha &#185;&#168;           > 48 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A8B9080D90, 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 0x000002A8B9085340, 16 bytes long.
 Data: < a &#185;&#168;           > 20 61 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A8B9086120, 992 bytes long.
 Data: <@S &#185;&#168;      &#185;&#168;   > 40 53 08 B9 A8 02 00 00 90 0D 08 B9 A8 02 00 00 
{92} normal block at 0x000002A8B9081210, 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 0x000002A8B907D9C0, 16 bytes long.
 Data: <`  &#185;&#168;           > 60 04 08 B9 A8 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002A8B9080460, 40 bytes long.
 Data: <&#192;&#217; &#185;&#168;      &#185;&#168;   > C0 D9 07 B9 A8 02 00 00 10 12 08 B9 A8 02 00 00 
{69} normal block at 0x000002A8B907D830, 16 bytes long.
 Data: < &#234;X;&#247;           > 80 EA 58 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A8B907D100, 16 bytes long.
 Data: <@&#233;X;&#247;           > 40 E9 58 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A8B907CF70, 16 bytes long.
 Data: <&#248;WU;&#247;           > F8 57 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A8B907CFC0, 16 bytes long.
 Data: <&#216;WU;&#247;           > D8 57 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A8B907CED0, 16 bytes long.
 Data: <P U;&#247;           > 50 04 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A8B907D240, 16 bytes long.
 Data: <0 U;&#247;           > 30 04 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A8B907D380, 16 bytes long.
 Data: <&#224; U;&#247;           > E0 02 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A8B907D600, 16 bytes long.
 Data: <  U;&#247;           > 10 04 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A8B907D6A0, 16 bytes long.
 Data: <p U;&#247;           > 70 04 55 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A8B907D470, 16 bytes long.
 Data: < &#192;S;&#247;           > 18 C0 53 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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