Task 38581759

Name HIF2A_A40_A25_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8649_0
Workunit 31546192
Created 12 Dec 2025, 14:31:39 UTC
Sent 12 Dec 2025, 14:31:42 UTC
Report deadline 17 Dec 2025, 14:31:42 UTC
Received 13 Dec 2025, 6:15:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 3 hours 37 min 12 sec
CPU time 3 hours 7 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.04 MB
Peak swap size 6.47 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:37:42 (34056): wrapper (7.9.26016): starting
20:37:42 (34056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
20:37:43 (34056): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:37:43 (34056): 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\17\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\17\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
00:14:09 (34056): C:/Windows/system32/cmd.exe exited; CPU time 11226.968750
00:14:09 (34056): 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: 119685761 bytes.
Dumping objects ->
{3835514} normal block at 0x000001B7BF49B270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001B7BD8247E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001B7BD824770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000001B7BD824B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001B7BD824CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001B7BF488880, 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) : {3835426} normal block at 0x000001B7BD81D530, 8 bytes long.
 Data: <  &#198;&#189;&#183;   > 00 00 C6 BD B7 01 00 00 
{3833957} normal block at 0x000001B7BD81D260, 8 bytes long.
 Data: < &#213; &#189;&#183;   > 20 D5 80 BD B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B7BD810A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7BD812300, 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 0x000001B7BD8258E0, 16 bytes long.
 Data: < e&#130;&#189;&#183;           > 88 65 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7BD825700, 16 bytes long.
 Data: <`e&#130;&#189;&#183;           > 60 65 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7BD820F50, 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 0x000001B7BD826060, 16 bytes long.
 Data: <8e&#130;&#189;&#183;           > 38 65 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7BD8256B0, 16 bytes long.
 Data: < e&#130;&#189;&#183;           > 10 65 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7BD8253E0, 16 bytes long.
 Data: <&#232;d&#130;&#189;&#183;           > E8 64 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7BD825AC0, 16 bytes long.
 Data: <&#192;d&#130;&#189;&#183;           > C0 64 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7BD824850, 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 0x000001B7BD825660, 16 bytes long.
 Data: <&#216;&#178; &#189;&#183;           > D8 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7BD821310, 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 0x000001B7BD826010, 16 bytes long.
 Data: <&#176;&#178; &#189;&#183;           > B0 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7BD825890, 16 bytes long.
 Data: < &#178; &#189;&#183;           > 88 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7BD8261A0, 16 bytes long.
 Data: <`&#178; &#189;&#183;           > 60 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7BD825610, 16 bytes long.
 Data: <8&#178; &#189;&#183;           > 38 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7BD825A20, 16 bytes long.
 Data: < &#178; &#189;&#183;           > 10 B2 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7BD825570, 16 bytes long.
 Data: <&#232;&#177; &#189;&#183;           > E8 B1 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7BD8211F0, 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 0x000001B7BD825390, 16 bytes long.
 Data: <&#192;&#177; &#189;&#183;           > C0 B1 80 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7BD80B1C0, 320 bytes long.
 Data: < S&#130;&#189;&#183;   &#240; &#130;&#189;&#183;   > 90 53 82 BD B7 01 00 00 F0 11 82 BD B7 01 00 00 
{274} normal block at 0x000001B7BD825CF0, 16 bytes long.
 Data: <&#160;d&#130;&#189;&#183;           > A0 64 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7BD826150, 16 bytes long.
 Data: <xd&#130;&#189;&#183;           > 78 64 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7BD820EF0, 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 0x000001B7BD825480, 16 bytes long.
 Data: <Pd&#130;&#189;&#183;           > 50 64 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7BD820B30, 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 0x000001B7BD825B60, 16 bytes long.
 Data: < c&#130;&#189;&#183;           > 98 63 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7BD8259D0, 16 bytes long.
 Data: <pc&#130;&#189;&#183;           > 70 63 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7BD825B10, 16 bytes long.
 Data: <Hc&#130;&#189;&#183;           > 48 63 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7BD825FC0, 16 bytes long.
 Data: < c&#130;&#189;&#183;           > 20 63 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7BD825D40, 16 bytes long.
 Data: <&#248;b&#130;&#189;&#183;           > F8 62 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7BD8252F0, 16 bytes long.
 Data: <&#208;b&#130;&#189;&#183;           > D0 62 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7BD825BB0, 16 bytes long.
 Data: <&#240;J&#130;&#189;&#183;           > F0 4A 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7BD824AF0, 40 bytes long.
 Data: <&#176;[&#130;&#189;&#183;     H&#191;&#183;   > B0 5B 82 BD B7 01 00 00 80 88 48 BF B7 01 00 00 
{260} normal block at 0x000001B7BD825930, 16 bytes long.
 Data: <&#176;b&#130;&#189;&#183;           > B0 62 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7BD8252A0, 16 bytes long.
 Data: < b&#130;&#189;&#183;           > 88 62 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7BD8214F0, 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 0x000001B7BD825520, 16 bytes long.
 Data: <`b&#130;&#189;&#183;           > 60 62 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B7BD826260, 992 bytes long.
 Data: < U&#130;&#189;&#183;   &#240; &#130;&#189;&#183;   > 20 55 82 BD B7 01 00 00 F0 14 82 BD B7 01 00 00 
{92} normal block at 0x000001B7BD820E90, 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 0x000001B7BD81D760, 16 bytes long.
 Data: <&#160; &#130;&#189;&#183;           > A0 06 82 BD B7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B7BD8206A0, 40 bytes long.
 Data: <`&#215; &#189;&#183;     &#130;&#189;&#183;   > 60 D7 81 BD B7 01 00 00 90 0E 82 BD B7 01 00 00 
{69} normal block at 0x000001B7BD81D670, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7BD81D030, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7BD81D210, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7BD81D710, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7BD81DDF0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7BD81D620, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7BD81D6C0, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7BD81D2B0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7BD81DCB0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7BD81D8A0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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