Task 38581446

Name HIF2A_A25_A28_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8217_0
Workunit 31545968
Created 12 Dec 2025, 10:48:29 UTC
Sent 12 Dec 2025, 10:48:57 UTC
Report deadline 17 Dec 2025, 10:48:57 UTC
Received 12 Dec 2025, 20:49:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 38 min 14 sec
CPU time 4 hours 17 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 412.19 MB
Peak swap size 1.89 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
11:11:42 (10388): wrapper (7.9.26016): starting
11:11:42 (10388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A28_0.pdb
QB_A25_A28_0.xml
QB_A25_A28_equil.pdb
QB_A25_A28.inpcrd
QB_A25_A28_input.yaml
QB_A25_A28_mdlambda.pdb
QB_A25_A28_min.pdb
QB_A25_A28_npt.pdb
QB_A25_A28.pdb
QB_A25_A28.prmtop
QB_A25_A28_sys.xml
QB_A25_A28_therm.pdb
run.bat
run.sh
11:11:43 (10388): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:11:43 (10388): 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\2\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\2\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
15:48:22 (10388): C:/Windows/system32/cmd.exe exited; CPU time 15444.312500
15:48:22 (10388): 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: 210429525 bytes.
Dumping objects ->
{3835308} normal block at 0x000001FB55B90E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001FB55B91030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001FB55B91420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x000001FB55B91880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001FB55B90D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000001FB55C85610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001FB55C9D300, 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) : {3835219} normal block at 0x000001FB54177810, 8 bytes long.
 Data: <   T&#251;   > 00 00 10 54 FB 01 00 00 
{3834567} normal block at 0x000001FB55C9D670, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001FB54178080, 8 bytes long.
 Data: <0)&#209;U&#251;   > 30 29 D1 55 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FB541813F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB5416CE30, 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 0x000001FB541827A0, 16 bytes long.
 Data: <&#232;4 T&#251;           > E8 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB54182750, 16 bytes long.
 Data: <&#192;4 T&#251;           > C0 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB5417C7B0, 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 0x000001FB54182AC0, 16 bytes long.
 Data: < 4 T&#251;           > 98 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB54182CA0, 16 bytes long.
 Data: <p4 T&#251;           > 70 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB541826B0, 16 bytes long.
 Data: <H4 T&#251;           > 48 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB54182660, 16 bytes long.
 Data: < 4 T&#251;           > 20 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB5417DDB0, 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 0x000001FB54182D40, 16 bytes long.
 Data: <ha T&#251;           > 68 61 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB5417CC30, 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 0x000001FB541825C0, 16 bytes long.
 Data: <@a T&#251;           > 40 61 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB54183010, 16 bytes long.
 Data: < a T&#251;           > 18 61 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB541823E0, 16 bytes long.
 Data: <&#240;` T&#251;           > F0 60 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB54182340, 16 bytes long.
 Data: <&#200;` T&#251;           > C8 60 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB541822F0, 16 bytes long.
 Data: <&#160;` T&#251;           > A0 60 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB541822A0, 16 bytes long.
 Data: <x` T&#251;           > 78 60 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB5417C030, 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 0x000001FB54183060, 16 bytes long.
 Data: <P` T&#251;           > 50 60 16 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB54166050, 320 bytes long.
 Data: <`0 T&#251;   0&#192; T&#251;   > 60 30 18 54 FB 01 00 00 30 C0 17 54 FB 01 00 00 
{272} normal block at 0x000001FB54182520, 16 bytes long.
 Data: < 4 T&#251;           > 00 34 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB54182BB0, 16 bytes long.
 Data: <&#216;3 T&#251;           > D8 33 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB5417C330, 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 0x000001FB54182E80, 16 bytes long.
 Data: <&#176;3 T&#251;           > B0 33 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB5417C3F0, 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 0x000001FB541828E0, 16 bytes long.
 Data: <&#248;2 T&#251;           > F8 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB54182B60, 16 bytes long.
 Data: <&#208;2 T&#251;           > D0 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB54182A70, 16 bytes long.
 Data: <&#168;2 T&#251;           > A8 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB541824D0, 16 bytes long.
 Data: < 2 T&#251;           > 80 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB54182890, 16 bytes long.
 Data: <X2 T&#251;           > 58 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB54182480, 16 bytes long.
 Data: <02 T&#251;           > 30 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB54182F70, 16 bytes long.
 Data: < &#222; T&#251;           > 90 DE 17 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB5417DE90, 40 bytes long.
 Data: <p/ T&#251;    V&#200;U&#251;   > 70 2F 18 54 FB 01 00 00 10 56 C8 55 FB 01 00 00 
{258} normal block at 0x000001FB54182980, 16 bytes long.
 Data: < 2 T&#251;           > 10 32 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB54183150, 16 bytes long.
 Data: <&#232;1 T&#251;           > E8 31 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FB5417BE50, 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 0x000001FB54182C50, 16 bytes long.
 Data: <&#192;1 T&#251;           > C0 31 18 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FB541831C0, 992 bytes long.
 Data: <P, T&#251;   P&#190; T&#251;   > 50 2C 18 54 FB 01 00 00 50 BE 17 54 FB 01 00 00 
{90} normal block at 0x000001FB5417C9F0, 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 0x000001FB54177860, 16 bytes long.
 Data: < &#226; T&#251;           > 80 E2 17 54 FB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001FB5417E280, 40 bytes long.
 Data: <`x T&#251;   &#240;&#201; T&#251;   > 60 78 17 54 FB 01 00 00 F0 C9 17 54 FB 01 00 00 
{67} normal block at 0x000001FB54177770, 16 bytes long.
 Data: < &#234;&#242;&#164;&#247;           > 80 EA F2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB541776D0, 16 bytes long.
 Data: <@&#233;&#242;&#164;&#247;           > 40 E9 F2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB54177180, 16 bytes long.
 Data: <&#248;W&#239;&#164;&#247;           > F8 57 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB541779A0, 16 bytes long.
 Data: <&#216;W&#239;&#164;&#247;           > D8 57 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB54177F40, 16 bytes long.
 Data: <P &#239;&#164;&#247;           > 50 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB54177400, 16 bytes long.
 Data: <0 &#239;&#164;&#247;           > 30 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB541777C0, 16 bytes long.
 Data: <&#224; &#239;&#164;&#247;           > E0 02 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB54177130, 16 bytes long.
 Data: <  &#239;&#164;&#247;           > 10 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FB54177EF0, 16 bytes long.
 Data: <p &#239;&#164;&#247;           > 70 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FB54177D60, 16 bytes long.
 Data: < &#192;&#237;&#164;&#247;           > 18 C0 ED A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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