Task 38581989

Name HIF2A_A27_A22_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7167_0
Workunit 31546365
Created 12 Dec 2025, 18:34:30 UTC
Sent 12 Dec 2025, 18:34:32 UTC
Report deadline 17 Dec 2025, 18:34:32 UTC
Received 12 Dec 2025, 22:51:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 3 hours 56 min 2 sec
CPU time 3 hours 56 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.33 MB
Peak swap size 12.79 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:42:55 (6396): wrapper (7.9.26016): starting
12:42:55 (6396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
12:42:56 (6396): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:42:56 (6396): 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 'M:\BOINC\slots\31\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 'M:\BOINC\slots\31\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
16:37:29 (6396): C:/Windows/system32/cmd.exe exited; CPU time 14162.828125
16:37:29 (6396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 259655007 bytes.
Dumping objects ->
{3835538} normal block at 0x000001C11DF24B60, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835527} normal block at 0x000001C11FD319D0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835516} normal block at 0x000001C11FD31850, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835505} normal block at 0x000001C11FD31130, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835494} normal block at 0x000001C11FD31FD0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835463} normal block at 0x000001C11DF24A80, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x000001C11DF1D500, 8 bytes long.
 Data: <  > &#193;   > 00 00 3E 1E C1 01 00 00 
{3833967} normal block at 0x000001C11DF1DE60, 8 bytes long.
 Data: <  &#244; &#193;   > 20 9D F4 1D C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C11DF10CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C11DF122B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001C11DF25840, 16 bytes long.
 Data: <&#232;i&#242; &#193;           > E8 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C11DF26420, 16 bytes long.
 Data: <&#192;i&#242; &#193;           > C0 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C11DF20090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001C11DF25ED0, 16 bytes long.
 Data: < i&#242; &#193;           > 98 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C11DF25E80, 16 bytes long.
 Data: <pi&#242; &#193;           > 70 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C11DF25B10, 16 bytes long.
 Data: <Hi&#242; &#193;           > 48 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C11DF26290, 16 bytes long.
 Data: < i&#242; &#193;           > 20 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C11DF24D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001C11DF257F0, 16 bytes long.
 Data: <&#216;&#238;&#240; &#193;           > D8 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C11DF20030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001C11DF264C0, 16 bytes long.
 Data: <&#176;&#238;&#240; &#193;           > B0 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C11DF25E30, 16 bytes long.
 Data: < &#238;&#240; &#193;           > 88 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C11DF25CA0, 16 bytes long.
 Data: <`&#238;&#240; &#193;           > 60 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C11DF257A0, 16 bytes long.
 Data: <8&#238;&#240; &#193;           > 38 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C11DF26650, 16 bytes long.
 Data: < &#238;&#240; &#193;           > 10 EE F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C11DF25CF0, 16 bytes long.
 Data: <&#232;&#237;&#240; &#193;           > E8 ED F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C11DF1FF70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001C11DF26560, 16 bytes long.
 Data: <&#192;&#237;&#240; &#193;           > C0 ED F0 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C11DF0EDC0, 320 bytes long.
 Data: <`e&#242; &#193;   p&#255;&#241; &#193;   > 60 65 F2 1D C1 01 00 00 70 FF F1 1D C1 01 00 00 
{279} normal block at 0x000001C11DF25A70, 16 bytes long.
 Data: < i&#242; &#193;           > 00 69 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C11DF25A20, 16 bytes long.
 Data: <&#216;h&#242; &#193;           > D8 68 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C11DF1FAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001C11DF263D0, 16 bytes long.
 Data: <&#176;h&#242; &#193;           > B0 68 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C11DF1F8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001C11DF25B60, 16 bytes long.
 Data: <&#248;g&#242; &#193;           > F8 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C11DF25700, 16 bytes long.
 Data: <&#208;g&#242; &#193;           > D0 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C11DF26240, 16 bytes long.
 Data: <&#168;g&#242; &#193;           > A8 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C11DF25750, 16 bytes long.
 Data: < g&#242; &#193;           > 80 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C11DF259D0, 16 bytes long.
 Data: <Xg&#242; &#193;           > 58 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C11DF26380, 16 bytes long.
 Data: <0g&#242; &#193;           > 30 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C11DF26010, 16 bytes long.
 Data: <&#176;L&#242; &#193;           > B0 4C F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C11DF24CB0, 40 bytes long.
 Data: < `&#242; &#193;    J&#242; &#193;   > 10 60 F2 1D C1 01 00 00 80 4A F2 1D C1 01 00 00 
{265} normal block at 0x000001C11DF25C50, 16 bytes long.
 Data: < g&#242; &#193;           > 10 67 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C11DF25DE0, 16 bytes long.
 Data: <&#232;f&#242; &#193;           > E8 66 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C11DF1FA90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001C11DF25D40, 16 bytes long.
 Data: <&#192;f&#242; &#193;           > C0 66 F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C11DF266C0, 992 bytes long.
 Data: <@]&#242; &#193;    &#250;&#241; &#193;   > 40 5D F2 1D C1 01 00 00 90 FA F1 1D C1 01 00 00 
{97} normal block at 0x000001C11DF1FF10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001C11DF1D3C0, 16 bytes long.
 Data: <pN&#242; &#193;           > 70 4E F2 1D C1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001C11DF24E70, 40 bytes long.
 Data: <&#192;&#211;&#241; &#193;    &#255;&#241; &#193;   > C0 D3 F1 1D C1 01 00 00 10 FF F1 1D C1 01 00 00 
{74} normal block at 0x000001C11DF1D4B0, 16 bytes long.
 Data: < &#234;&#209;&#174;&#246;           > 80 EA D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C11DF1DB40, 16 bytes long.
 Data: <@&#233;&#209;&#174;&#246;           > 40 E9 D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C11DF1DB90, 16 bytes long.
 Data: <&#248;W&#206;&#174;&#246;           > F8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C11DF1D2D0, 16 bytes long.
 Data: <&#216;W&#206;&#174;&#246;           > D8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C11DF1E090, 16 bytes long.
 Data: <P &#206;&#174;&#246;           > 50 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C11DF1D7D0, 16 bytes long.
 Data: <0 &#206;&#174;&#246;           > 30 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C11DF1D780, 16 bytes long.
 Data: <&#224; &#206;&#174;&#246;           > E0 02 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C11DF1DAA0, 16 bytes long.
 Data: <  &#206;&#174;&#246;           > 10 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C11DF1E040, 16 bytes long.
 Data: <p &#206;&#174;&#246;           > 70 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C11DF1DD20, 16 bytes long.
 Data: < &#192;&#204;&#174;&#246;           > 18 C0 CC AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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