Task 38582391

Name HIF2A_A21_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0083_0
Workunit 31546711
Created 13 Dec 2025, 3:29:11 UTC
Sent 13 Dec 2025, 3:29:17 UTC
Report deadline 18 Dec 2025, 3:29:17 UTC
Received 13 Dec 2025, 8:21:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627850
Run time 4 hours 50 min 51 sec
CPU time 4 hours 0 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,495.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.50 MB
Peak swap size 15.53 GB
Peak disk usage 3.88 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
05:30:27 (9344): wrapper (7.9.26016): starting
05:30:27 (9344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
05:30:29 (9344): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:30:29 (9344): 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\41\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\41\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
10:18:59 (9344): C:/Windows/system32/cmd.exe exited; CPU time 14420.437500
10:18:59 (9344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 203680129 bytes.
Dumping objects ->
{3835305} normal block at 0x000001F9C81C1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001F9C81C0F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001F9C81C1640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835272} normal block at 0x000001F9C81C1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001F9C81C0A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835230} normal block at 0x000001F9C84B5060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001F9C66EA740, 180 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) : {3835215} normal block at 0x000001F9C66B7470, 8 bytes long.
 Data: <  ^&#198;&#249;   > 00 00 5E C6 F9 01 00 00 
{3834569} normal block at 0x000001F9C66EB370, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001F9C66B7600, 8 bytes long.
 Data: <&#176;(T&#200;&#249;   > B0 28 54 C8 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F9C66BCF80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F9C66AD000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001F9C66C3A10, 16 bytes long.
 Data: < Cl&#198;&#249;           > 98 43 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9C66C3D80, 16 bytes long.
 Data: <pCl&#198;&#249;           > 70 43 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F9C66BEF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001F9C66C3D30, 16 bytes long.
 Data: <HCl&#198;&#249;           > 48 43 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F9C66C3920, 16 bytes long.
 Data: < Cl&#198;&#249;           > 20 43 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9C66C34C0, 16 bytes long.
 Data: <&#248;Bl&#198;&#249;           > F8 42 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F9C66C31A0, 16 bytes long.
 Data: <&#208;Bl&#198;&#249;           > D0 42 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9C66BC660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001F9C66C3420, 16 bytes long.
 Data: <(&#175;j&#198;&#249;           > 28 AF 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9C66BEA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001F9C66C3CE0, 16 bytes long.
 Data: < &#175;j&#198;&#249;           > 00 AF 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F9C66C3510, 16 bytes long.
 Data: <&#216;&#174;j&#198;&#249;           > D8 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F9C66C3C40, 16 bytes long.
 Data: <&#176;&#174;j&#198;&#249;           > B0 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F9C66C3E70, 16 bytes long.
 Data: < &#174;j&#198;&#249;           > 88 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F9C66C3E20, 16 bytes long.
 Data: <`&#174;j&#198;&#249;           > 60 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F9C66C37E0, 16 bytes long.
 Data: <8&#174;j&#198;&#249;           > 38 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F9C66BED50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001F9C66C3A60, 16 bytes long.
 Data: < &#174;j&#198;&#249;           > 10 AE 6A C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F9C66AAE10, 320 bytes long.
 Data: <`:l&#198;&#249;   P&#237;k&#198;&#249;   > 60 3A 6C C6 F9 01 00 00 50 ED 6B C6 F9 01 00 00 
{268} normal block at 0x000001F9C66C39C0, 16 bytes long.
 Data: <&#176;Bl&#198;&#249;           > B0 42 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9C66C3560, 16 bytes long.
 Data: < Bl&#198;&#249;           > 88 42 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F9C66BE150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001F9C66C3880, 16 bytes long.
 Data: <`Bl&#198;&#249;           > 60 42 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9C66BE810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001F9C66C3650, 16 bytes long.
 Data: <&#168;Al&#198;&#249;           > A8 41 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F9C66C3C90, 16 bytes long.
 Data: <&#128;Al&#198;&#249;           > 80 41 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F9C66C3330, 16 bytes long.
 Data: <XAl&#198;&#249;           > 58 41 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F9C66C3150, 16 bytes long.
 Data: <0Al&#198;&#249;           > 30 41 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F9C66C3790, 16 bytes long.
 Data: < Al&#198;&#249;           > 08 41 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F9C66C3BF0, 16 bytes long.
 Data: <&#224;@l&#198;&#249;           > E0 40 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F9C66C3B50, 16 bytes long.
 Data: < &#194;k&#198;&#249;           > 00 C2 6B C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F9C66BC200, 40 bytes long.
 Data: <P;l&#198;&#249;   `PK&#200;&#249;   > 50 3B 6C C6 F9 01 00 00 60 50 4B C8 F9 01 00 00 
{254} normal block at 0x000001F9C66C3970, 16 bytes long.
 Data: <&#192;@l&#198;&#249;           > C0 40 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F9C66C3B00, 16 bytes long.
 Data: < @l&#198;&#249;           > 98 40 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F9C66BEED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001F9C66C3240, 16 bytes long.
 Data: <p@l&#198;&#249;           > 70 40 6C C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F9C66C4070, 992 bytes long.
 Data: <@2l&#198;&#249;   &#208;&#238;k&#198;&#249;   > 40 32 6C C6 F9 01 00 00 D0 EE 6B C6 F9 01 00 00 
{86} normal block at 0x000001F9C66BE750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001F9C66B7EC0, 16 bytes long.
 Data: <&#144;&#200;k&#198;&#249;           > 90 C8 6B C6 F9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F9C66BC890, 40 bytes long.
 Data: <&#192;~k&#198;&#249;   P&#231;k&#198;&#249;   > C0 7E 6B C6 F9 01 00 00 50 E7 6B C6 F9 01 00 00 
{63} normal block at 0x000001F9C66B72E0, 16 bytes long.
 Data: <&#128;&#234;&#156; &#247;           > 80 EA 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F9C66B73D0, 16 bytes long.
 Data: <@&#233;&#156; &#247;           > 40 E9 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F9C66B75B0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F9C66B7CE0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F9C66B7D80, 16 bytes long.
 Data: <P   &#247;           > 50 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F9C66B8000, 16 bytes long.
 Data: <0   &#247;           > 30 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F9C66B7AB0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F9C66B7A10, 16 bytes long.
 Data: <    &#247;           > 10 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F9C66B7380, 16 bytes long.
 Data: <p   &#247;           > 70 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F9C66B7740, 16 bytes long.
 Data: < &#192;&#151; &#247;           > 18 C0 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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