Task 38583298

Name HIF2A_A16_A27_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8043_0
Workunit 31547454
Created 14 Dec 2025, 0:52:47 UTC
Sent 14 Dec 2025, 0:52:53 UTC
Report deadline 19 Dec 2025, 0:52:53 UTC
Received 14 Dec 2025, 3:53:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641544
Run time 2 hours 59 min 43 sec
CPU time 2 hours 46 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,050.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 542.99 MB
Peak swap size 9.66 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:54:15 (48304): wrapper (7.9.26016): starting
19:54:15 (48304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A27_0.pdb
QB_A16_A27_0.xml
QB_A16_A27_equil.pdb
QB_A16_A27.inpcrd
QB_A16_A27_input.yaml
QB_A16_A27_mdlambda.pdb
QB_A16_A27_min.pdb
QB_A16_A27_npt.pdb
QB_A16_A27.pdb
QB_A16_A27.prmtop
QB_A16_A27_sys.xml
QB_A16_A27_therm.pdb
run.bat
run.sh
19:54:16 (48304): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:54:16 (48304): 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\1\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\1\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
22:53:08 (48304): C:/Windows/system32/cmd.exe exited; CPU time 9995.718750
22:53:08 (48304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 287644653 bytes.
Dumping objects ->
{3835479} normal block at 0x000001D2F1D106F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001D2EFF98CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001D2EFF98C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835446} normal block at 0x000001D2EFF98900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001D2EFF989E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835404} normal block at 0x000001D2F1D59AE0, 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) : {3835391} normal block at 0x000001D2EFF8DCE0, 8 bytes long.
 Data: <  &#234;&#239;&#210;   > 00 00 EA EF D2 01 00 00 
{3833953} normal block at 0x000001D2EFF8DC40, 8 bytes long.
 Data: < &#213;&#247;&#239;&#210;   > 00 D5 F7 EF D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D2EFF81440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D2EFF81BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D2EFF994A0, 16 bytes long.
 Data: < &#167;&#249;&#239;&#210;           > 08 A7 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D2EFF9A120, 16 bytes long.
 Data: <&#224;&#166;&#249;&#239;&#210;           > E0 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D2EFF93C40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D2EFF993B0, 16 bytes long.
 Data: <&#184;&#166;&#249;&#239;&#210;           > B8 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D2EFF99E00, 16 bytes long.
 Data: < &#166;&#249;&#239;&#210;           > 90 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2EFF999F0, 16 bytes long.
 Data: <h&#166;&#249;&#239;&#210;           > 68 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D2EFF99950, 16 bytes long.
 Data: <@&#166;&#249;&#239;&#210;           > 40 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D2EFF98A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D2EFF996D0, 16 bytes long.
 Data: <h &#249;&#239;&#210;           > 68 1D F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D2EFF94540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D2EFF99400, 16 bytes long.
 Data: <@ &#249;&#239;&#210;           > 40 1D F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D2EFF997C0, 16 bytes long.
 Data: <  &#249;&#239;&#210;           > 18 1D F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D2EFF99C20, 16 bytes long.
 Data: <&#240; &#249;&#239;&#210;           > F0 1C F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D2EFF99770, 16 bytes long.
 Data: <&#200; &#249;&#239;&#210;           > C8 1C F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2EFF994F0, 16 bytes long.
 Data: <&#160; &#249;&#239;&#210;           > A0 1C F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D2EFF995E0, 16 bytes long.
 Data: <x &#249;&#239;&#210;           > 78 1C F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2EFF93E80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D2EFF99860, 16 bytes long.
 Data: <P &#249;&#239;&#210;           > 50 1C F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D2EFF91C50, 320 bytes long.
 Data: <` &#249;&#239;&#210;    >&#249;&#239;&#210;   > 60 98 F9 EF D2 01 00 00 80 3E F9 EF D2 01 00 00 
{272} normal block at 0x000001D2EFF9A030, 16 bytes long.
 Data: < &#166;&#249;&#239;&#210;           > 20 A6 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D2EFF99360, 16 bytes long.
 Data: <&#248;&#165;&#249;&#239;&#210;           > F8 A5 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D2EFF943C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D2EFF99B30, 16 bytes long.
 Data: <&#208;&#165;&#249;&#239;&#210;           > D0 A5 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D2EFF94480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D2EFF99310, 16 bytes long.
 Data: < &#165;&#249;&#239;&#210;           > 18 A5 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D2EFF99900, 16 bytes long.
 Data: <&#240;&#164;&#249;&#239;&#210;           > F0 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D2EFF99FE0, 16 bytes long.
 Data: <&#200;&#164;&#249;&#239;&#210;           > C8 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D2EFF99270, 16 bytes long.
 Data: <&#160;&#164;&#249;&#239;&#210;           > A0 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2EFF998B0, 16 bytes long.
 Data: <x&#164;&#249;&#239;&#210;           > 78 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D2EFF9A170, 16 bytes long.
 Data: <P&#164;&#249;&#239;&#210;           > 50 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D2EFF99450, 16 bytes long.
 Data: <@&#135;&#249;&#239;&#210;           > 40 87 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D2EFF98740, 40 bytes long.
 Data: <P&#148;&#249;&#239;&#210;   &#224;&#154;&#213;&#241;&#210;   > 50 94 F9 EF D2 01 00 00 E0 9A D5 F1 D2 01 00 00 
{258} normal block at 0x000001D2EFF99F90, 16 bytes long.
 Data: <0&#164;&#249;&#239;&#210;           > 30 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D2EFF99AE0, 16 bytes long.
 Data: < &#164;&#249;&#239;&#210;           > 08 A4 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D2EFF94000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D2EFF99E50, 16 bytes long.
 Data: <&#224;&#163;&#249;&#239;&#210;           > E0 A3 F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D2EFF9A3E0, 992 bytes long.
 Data: <P&#158;&#249;&#239;&#210;    @&#249;&#239;&#210;   > 50 9E F9 EF D2 01 00 00 00 40 F9 EF D2 01 00 00 
{90} normal block at 0x000001D2EFF94A80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D2EFF8DBF0, 16 bytes long.
 Data: <&#192;&#138;&#249;&#239;&#210;           > C0 8A F9 EF D2 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D2EFF98AC0, 40 bytes long.
 Data: <&#240;&#219;&#248;&#239;&#210;    J&#249;&#239;&#210;   > F0 DB F8 EF D2 01 00 00 80 4A F9 EF D2 01 00 00 
{67} normal block at 0x000001D2EFF8DA10, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 0C A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D2EFF8D920, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 0C A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D2EFF8D9C0, 16 bytes long.
 Data: <&#248;W	&#160;&#247;           > F8 57 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D2EFF8DC90, 16 bytes long.
 Data: <&#216;W	&#160;&#247;           > D8 57 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D2EFF8D8D0, 16 bytes long.
 Data: <P 	&#160;&#247;           > 50 04 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D2EFF8D830, 16 bytes long.
 Data: <0 	&#160;&#247;           > 30 04 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D2EFF8D600, 16 bytes long.
 Data: <&#224; 	&#160;&#247;           > E0 02 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D2EFF8DBA0, 16 bytes long.
 Data: <  	&#160;&#247;           > 10 04 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D2EFF8D150, 16 bytes long.
 Data: <p 	&#160;&#247;           > 70 04 09 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D2EFF8CFC0, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 07 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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