Task 38582064

Name HIF2A_A16_A27_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8308_0
Workunit 31546433
Created 12 Dec 2025, 20:08:56 UTC
Sent 12 Dec 2025, 20:09:09 UTC
Report deadline 17 Dec 2025, 20:09:09 UTC
Received 12 Dec 2025, 23:34:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 3 hours 20 min 56 sec
CPU time 3 hours 16 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,861.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.85 MB
Peak swap size 12.62 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:13:46 (6248): wrapper (7.9.26016): starting
12:13:46 (6248): 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
12:13:47 (6248): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:47 (6248): 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\0\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\0\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
15:33:36 (6248): C:/Windows/system32/cmd.exe exited; CPU time 11768.468750
15:33:36 (6248): 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: 218837233 bytes.
Dumping objects ->
{3835316} normal block at 0x00000210A1D74610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000210A1D74760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000210A1D744C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000210A1D743E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000210A1D74680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000210A3AC6C30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000210A3ADDDF0, 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) : {3835227} normal block at 0x00000210A1D6D6F0, 8 bytes long.
 Data: <   &#162;    > 00 00 20 A2 10 02 00 00 
{3834576} normal block at 0x00000210A3ADEA50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000210A1D6CC00, 8 bytes long.
 Data: < &#234;&#228;&#161;    > 00 EA E4 A1 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000210A1D61CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000210A1D5C690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000210A1D75D10, 16 bytes long.
 Data: <&#216;b&#215;&#161;            > D8 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210A1D75090, 16 bytes long.
 Data: <&#176;b&#215;&#161;            > B0 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000210A1D71240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000210A1D75630, 16 bytes long.
 Data: < b&#215;&#161;            > 88 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210A1D75A90, 16 bytes long.
 Data: <`b&#215;&#161;            > 60 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210A1D75C70, 16 bytes long.
 Data: <8b&#215;&#161;            > 38 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210A1D75A40, 16 bytes long.
 Data: < b&#215;&#161;            > 10 62 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210A1D74840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000210A1D759F0, 16 bytes long.
 Data: <H &#214;&#161;            > 48 10 D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210A1D710C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000210A1D759A0, 16 bytes long.
 Data: <  &#214;&#161;            > 20 10 D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000210A1D755E0, 16 bytes long.
 Data: <&#248; &#214;&#161;            > F8 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000210A1D75860, 16 bytes long.
 Data: <&#208; &#214;&#161;            > D0 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210A1D75EA0, 16 bytes long.
 Data: <&#168; &#214;&#161;            > A8 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210A1D75DB0, 16 bytes long.
 Data: <  &#214;&#161;            > 80 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210A1D75810, 16 bytes long.
 Data: <X &#214;&#161;            > 58 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210A1D70A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000210A1D757C0, 16 bytes long.
 Data: <0 &#214;&#161;            > 30 0F D6 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210A1D60F30, 320 bytes long.
 Data: <&#192;W&#215;&#161;    ` &#215;&#161;    > C0 57 D7 A1 10 02 00 00 60 0A D7 A1 10 02 00 00 
{275} normal block at 0x00000210A1D75950, 16 bytes long.
 Data: <&#240;a&#215;&#161;            > F0 61 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210A1D754F0, 16 bytes long.
 Data: <&#200;a&#215;&#161;            > C8 61 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000210A1D70EE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000210A1D75770, 16 bytes long.
 Data: <&#160;a&#215;&#161;            > A0 61 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210A1D70A00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000210A1D75900, 16 bytes long.
 Data: <&#232;`&#215;&#161;            > E8 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210A1D75C20, 16 bytes long.
 Data: <&#192;`&#215;&#161;            > C0 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210A1D754A0, 16 bytes long.
 Data: < `&#215;&#161;            > 98 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210A1D75BD0, 16 bytes long.
 Data: <p`&#215;&#161;            > 70 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210A1D75B30, 16 bytes long.
 Data: <H`&#215;&#161;            > 48 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210A1D75220, 16 bytes long.
 Data: < `&#215;&#161;            > 20 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210A1D758B0, 16 bytes long.
 Data: <PD&#215;&#161;            > 50 44 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000210A1D74450, 40 bytes long.
 Data: <&#176;X&#215;&#161;    0l&#172;&#163;    > B0 58 D7 A1 10 02 00 00 30 6C AC A3 10 02 00 00 
{261} normal block at 0x00000210A1D75CC0, 16 bytes long.
 Data: < `&#215;&#161;            > 00 60 D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210A1D75310, 16 bytes long.
 Data: <&#216;_&#215;&#161;            > D8 5F D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000210A1D70640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000210A1D75B80, 16 bytes long.
 Data: <&#176;_&#215;&#161;            > B0 5F D7 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210A1D75FB0, 992 bytes long.
 Data: < [&#215;&#161;    @ &#215;&#161;    > 80 5B D7 A1 10 02 00 00 40 06 D7 A1 10 02 00 00 
{93} normal block at 0x00000210A1D71120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000210A1D6D790, 16 bytes long.
 Data: < &#249;&#213;&#161;            > 90 F9 D5 A1 10 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000210A1D5F990, 40 bytes long.
 Data: < &#215;&#214;&#161;      &#215;&#161;    > 90 D7 D6 A1 10 02 00 00 20 11 D7 A1 10 02 00 00 
{70} normal block at 0x00000210A1D6D4C0, 16 bytes long.
 Data: < &#234;H&#188;&#247;           > 80 EA 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000210A1D6D560, 16 bytes long.
 Data: <@&#233;H&#188;&#247;           > 40 E9 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000210A1D6CAC0, 16 bytes long.
 Data: <&#248;WE&#188;&#247;           > F8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210A1D6CD40, 16 bytes long.
 Data: <&#216;WE&#188;&#247;           > D8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210A1D6D240, 16 bytes long.
 Data: <P E&#188;&#247;           > 50 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210A1D6CCF0, 16 bytes long.
 Data: <0 E&#188;&#247;           > 30 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210A1D6CCA0, 16 bytes long.
 Data: <&#224; E&#188;&#247;           > E0 02 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210A1D6D6A0, 16 bytes long.
 Data: <  E&#188;&#247;           > 10 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210A1D6CED0, 16 bytes long.
 Data: <p E&#188;&#247;           > 70 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210A1D6D470, 16 bytes long.
 Data: < &#192;C&#188;&#247;           > 18 C0 43 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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