Task 38582531

Name HIF2A_A16_A27_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4218_0
Workunit 31546838
Created 13 Dec 2025, 6:49:41 UTC
Sent 13 Dec 2025, 6:49:44 UTC
Report deadline 18 Dec 2025, 6:49:44 UTC
Received 13 Dec 2025, 9:36:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606938
Run time 2 hours 44 min 3 sec
CPU time 2 hours 43 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,797.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 422.46 MB
Peak swap size 6.49 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:52:12 (8212): wrapper (7.9.26016): starting
01:52:12 (8212): 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
01:52:13 (8212): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:52:13 (8212): 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\3\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\3\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
04:35:39 (8212): C:/Windows/system32/cmd.exe exited; CPU time 9794.906250
04:35:39 (8212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 117267649 bytes.
Dumping objects ->
{3835320} normal block at 0x00000212303F6780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000212303F7190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000212303F68D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000212303F6A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000212303F6550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000002123039B150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002122E7D5740, 255 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) : {3835231} normal block at 0x000002122E7E6D90, 8 bytes long.
 Data: <  (0    > 00 00 28 30 12 02 00 00 
{3834585} normal block at 0x000002122E7EFA10, 255 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 0x000002122E7E6B60, 8 bytes long.
 Data: < z?0    > 80 7A 3F 30 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002122E7EFB50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002122E7DA370, 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 0x000002122E7F0F50, 16 bytes long.
 Data: < 1 .            > 98 31 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002122E7F0D70, 16 bytes long.
 Data: <p1 .            > 70 31 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002122E7EC980, 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 0x000002122E7F1860, 16 bytes long.
 Data: <H1 .            > 48 31 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002122E7F0D20, 16 bytes long.
 Data: < 1 .            > 20 31 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002122E7F1720, 16 bytes long.
 Data: <&#248;0 .            > F8 30 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002122E7F0EB0, 16 bytes long.
 Data: <&#208;0 .            > D0 30 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002122E7EADD0, 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 0x000002122E7F14A0, 16 bytes long.
 Data: < &#183;}.            > 88 B7 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002122E7EC860, 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 0x000002122E7F1180, 16 bytes long.
 Data: <`&#183;}.            > 60 B7 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002122E7F19F0, 16 bytes long.
 Data: <8&#183;}.            > 38 B7 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002122E7F0CD0, 16 bytes long.
 Data: < &#183;}.            > 10 B7 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002122E7F0E10, 16 bytes long.
 Data: <&#232;&#182;}.            > E8 B6 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002122E7F0C80, 16 bytes long.
 Data: <&#192;&#182;}.            > C0 B6 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002122E7F0F00, 16 bytes long.
 Data: < &#182;}.            > 98 B6 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002122E7EC020, 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 0x000002122E7F18B0, 16 bytes long.
 Data: <p&#182;}.            > 70 B6 7D 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002122E7DB670, 320 bytes long.
 Data: <&#176;  .     &#192;~.    > B0 18 7F 2E 12 02 00 00 20 C0 7E 2E 12 02 00 00 
{268} normal block at 0x000002122E7F0B40, 16 bytes long.
 Data: <&#176;0 .            > B0 30 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002122E7F1270, 16 bytes long.
 Data: < 0 .            > 88 30 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002122E7EC2C0, 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 0x000002122E7F19A0, 16 bytes long.
 Data: <`0 .            > 60 30 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002122E7ECF20, 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 0x000002122E7F16D0, 16 bytes long.
 Data: <&#168;/ .            > A8 2F 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002122E7F1810, 16 bytes long.
 Data: < / .            > 80 2F 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002122E7F0AA0, 16 bytes long.
 Data: <X/ .            > 58 2F 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002122E7F15E0, 16 bytes long.
 Data: <0/ .            > 30 2F 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002122E7F11D0, 16 bytes long.
 Data: < / .            > 08 2F 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002122E7F13B0, 16 bytes long.
 Data: <&#224;. .            > E0 2E 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002122E7F1680, 16 bytes long.
 Data: <0&#178;~.            > 30 B2 7E 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002122E7EB230, 40 bytes long.
 Data: <   .    P&#177;90    > 80 16 7F 2E 12 02 00 00 50 B1 39 30 12 02 00 00 
{254} normal block at 0x000002122E7F0BE0, 16 bytes long.
 Data: <&#192;. .            > C0 2E 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002122E7F1590, 16 bytes long.
 Data: < . .            > 98 2E 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002122E7EC560, 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 0x000002122E7F0DC0, 16 bytes long.
 Data: <p. .            > 70 2E 7F 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002122E7F2E70, 992 bytes long.
 Data: <&#192;  .    `&#197;~.    > C0 0D 7F 2E 12 02 00 00 60 C5 7E 2E 12 02 00 00 
{86} normal block at 0x000002122E7EC1A0, 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 0x000002122E7E62F0, 16 bytes long.
 Data: <&#176;&#174;~.            > B0 AE 7E 2E 12 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002122E7EAEB0, 40 bytes long.
 Data: <&#240;b~.    &#160;&#193;~.    > F0 62 7E 2E 12 02 00 00 A0 C1 7E 2E 12 02 00 00 
{63} normal block at 0x000002122E7E6430, 16 bytes long.
 Data: < &#234;G&#206;&#247;           > 80 EA 47 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002122E7E6AC0, 16 bytes long.
 Data: <@&#233;G&#206;&#247;           > 40 E9 47 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002122E7E6160, 16 bytes long.
 Data: <&#248;WD&#206;&#247;           > F8 57 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002122E7E6BB0, 16 bytes long.
 Data: <&#216;WD&#206;&#247;           > D8 57 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002122E7E62A0, 16 bytes long.
 Data: <P D&#206;&#247;           > 50 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002122E7E6A70, 16 bytes long.
 Data: <0 D&#206;&#247;           > 30 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002122E7E6980, 16 bytes long.
 Data: <&#224; D&#206;&#247;           > E0 02 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002122E7E6930, 16 bytes long.
 Data: <  D&#206;&#247;           > 10 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002122E7E6CF0, 16 bytes long.
 Data: <p D&#206;&#247;           > 70 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002122E7E61B0, 16 bytes long.
 Data: < &#192;B&#206;&#247;           > 18 C0 42 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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