Task 38582661

Name HIF2A_A21_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1239_1
Workunit 31546938
Created 13 Dec 2025, 9:11:07 UTC
Sent 13 Dec 2025, 9:11:21 UTC
Report deadline 18 Dec 2025, 9:11:21 UTC
Received 13 Dec 2025, 13:02:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 3 hours 43 min 6 sec
CPU time 3 hours 43 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.63 MB
Peak swap size 12.56 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:15 (27728): wrapper (7.9.26016): starting
10:27:15 (27728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
10:27:17 (27728): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:27:17 (27728): 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\10\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\10\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
14:02:31 (27728): C:/Windows/system32/cmd.exe exited; CPU time 13386.015625
14:02:31 (27728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 212642337 bytes.
Dumping objects ->
{3835240} normal block at 0x0000025EFF901410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000025EFF900990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000025EFF900DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000025EFF900BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000025EFF900B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000025EFF9AB8C0, 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) : {3835152} normal block at 0x0000025EFDCF6EF0, 8 bytes long.
 Data: <  &#202;&#253;^   > 00 00 CA FD 5E 02 00 00 
{3833957} normal block at 0x0000025EFDCF68B0, 8 bytes long.
 Data: <p&#149;&#206;&#253;^   > 70 95 CE FD 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025EFDD015C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025EFDD02500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000025EFDD03230, 16 bytes long.
 Data: <&#232;<&#208;&#253;^           > E8 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025EFDD031E0, 16 bytes long.
 Data: <&#192;<&#208;&#253;^           > C0 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025EFDCFDA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000025EFDD02650, 16 bytes long.
 Data: < <&#208;&#253;^           > 98 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025EFDD03190, 16 bytes long.
 Data: <p<&#208;&#253;^           > 70 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025EFDD02A10, 16 bytes long.
 Data: <H<&#208;&#253;^           > 48 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025EFDD03140, 16 bytes long.
 Data: < <&#208;&#253;^           > 20 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025EFDCFB970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000025EFDD02F10, 16 bytes long.
 Data: < $&#208;&#253;^           > 98 24 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025EFDCFCF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000025EFDD02EC0, 16 bytes long.
 Data: <p$&#208;&#253;^           > 70 24 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025EFDD034B0, 16 bytes long.
 Data: <H$&#208;&#253;^           > 48 24 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025EFDD029C0, 16 bytes long.
 Data: < $&#208;&#253;^           > 20 24 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025EFDD02970, 16 bytes long.
 Data: <&#248;#&#208;&#253;^           > F8 23 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025EFDD03410, 16 bytes long.
 Data: <&#208;#&#208;&#253;^           > D0 23 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025EFDD02AB0, 16 bytes long.
 Data: <&#168;#&#208;&#253;^           > A8 23 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025EFDCFD230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000025EFDD03320, 16 bytes long.
 Data: < #&#208;&#253;^           > 80 23 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025EFDD02380, 320 bytes long.
 Data: < 3&#208;&#253;^   0&#210;&#207;&#253;^   > 20 33 D0 FD 5E 02 00 00 30 D2 CF FD 5E 02 00 00 
{274} normal block at 0x0000025EFDD03050, 16 bytes long.
 Data: < <&#208;&#253;^           > 00 3C D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025EFDD033C0, 16 bytes long.
 Data: <&#216;;&#208;&#253;^           > D8 3B D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025EFDCFDD70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000025EFDD02E70, 16 bytes long.
 Data: <&#176;;&#208;&#253;^           > B0 3B D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025EFDCFDD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000025EFDD03370, 16 bytes long.
 Data: <&#248;:&#208;&#253;^           > F8 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025EFDD03000, 16 bytes long.
 Data: <&#208;:&#208;&#253;^           > D0 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025EFDD02C90, 16 bytes long.
 Data: <&#168;:&#208;&#253;^           > A8 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025EFDD02DD0, 16 bytes long.
 Data: < :&#208;&#253;^           > 80 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025EFDD02C40, 16 bytes long.
 Data: <X:&#208;&#253;^           > 58 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025EFDD02FB0, 16 bytes long.
 Data: <0:&#208;&#253;^           > 30 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025EFDD030F0, 16 bytes long.
 Data: <&#176;&#183;&#207;&#253;^           > B0 B7 CF FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025EFDCFB7B0, 40 bytes long.
 Data: <&#240;0&#208;&#253;^   &#192;&#184;&#154;&#255;^   > F0 30 D0 FD 5E 02 00 00 C0 B8 9A FF 5E 02 00 00 
{260} normal block at 0x0000025EFDD02F60, 16 bytes long.
 Data: < :&#208;&#253;^           > 10 3A D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025EFDD02D80, 16 bytes long.
 Data: <&#232;9&#208;&#253;^           > E8 39 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025EFDCFDCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000025EFDD02920, 16 bytes long.
 Data: <&#192;9&#208;&#253;^           > C0 39 D0 FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025EFDD039C0, 992 bytes long.
 Data: < )&#208;&#253;^   &#176;&#220;&#207;&#253;^   > 20 29 D0 FD 5E 02 00 00 B0 DC CF FD 5E 02 00 00 
{92} normal block at 0x0000025EFDCFDBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000025EFDCF6AE0, 16 bytes long.
 Data: < &#188;&#207;&#253;^           > 10 BC CF FD 5E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025EFDCFBC10, 40 bytes long.
 Data: <&#224;j&#207;&#253;^   &#240;&#219;&#207;&#253;^   > E0 6A CF FD 5E 02 00 00 F0 DB CF FD 5E 02 00 00 
{69} normal block at 0x0000025EFDCF6EA0, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025EFDCF70D0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025EFDCF7080, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025EFDCF6A90, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025EFDCF6860, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025EFDCF7030, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025EFDCF6E00, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025EFDCF6950, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025EFDCF73F0, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025EFDCF6DB0, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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