Task 38582743

Name HIF2A_A30_A19_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND3305_0
Workunit 31547007
Created 13 Dec 2025, 10:55:05 UTC
Sent 13 Dec 2025, 10:55:11 UTC
Report deadline 18 Dec 2025, 10:55:11 UTC
Received 13 Dec 2025, 23:53:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535625
Run time 12 hours 15 min 39 sec
CPU time 8 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,694.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.61 MB
Peak swap size 9.46 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:35:15 (1888): wrapper (7.9.26016): starting
06:35:15 (1888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A19_0.pdb
QB_A30_A19_0.xml
QB_A30_A19_equil.pdb
QB_A30_A19.inpcrd
QB_A30_A19_input.yaml
QB_A30_A19_mdlambda.pdb
QB_A30_A19_min.pdb
QB_A30_A19_npt.pdb
QB_A30_A19.pdb
QB_A30_A19.prmtop
QB_A30_A19_sys.xml
QB_A30_A19_therm.pdb
run.bat
run.sh
06:35:20 (1888): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:35:20 (1888): 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
18:49:28 (1888): C:/Windows/system32/cmd.exe exited; CPU time 31268.703125
18:49:28 (1888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 686646019 bytes.
Dumping objects ->
{3835279} normal block at 0x0000020F68FDC400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000020F68FDC2B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000020F68FDBFA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000020F68FDBD70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020F673713F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000020F68F80070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000020F6902D3C0, 140 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) : {3835190} normal block at 0x0000020F6736F8C0, 8 bytes long.
 Data: <  &#204;h    > 00 00 CC 68 0F 02 00 00 
{3834562} normal block at 0x0000020F6902CEE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020F6736F820, 8 bytes long.
 Data: <&#240;&#223;&#237;h    > F0 DF ED 68 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020F67365DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F67365370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020F673782C0, 16 bytes long.
 Data: <x&#137;7g            > 78 89 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F67378040, 16 bytes long.
 Data: <P&#137;7g            > 50 89 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F67373430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020F67377E10, 16 bytes long.
 Data: <(&#137;7g            > 28 89 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F67377960, 16 bytes long.
 Data: < &#137;7g            > 00 89 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F67378450, 16 bytes long.
 Data: <&#216; 7g            > D8 88 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F67377910, 16 bytes long.
 Data: <&#176; 7g            > B0 88 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F67371930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020F67377820, 16 bytes long.
 Data: <&#248;&#219;5g            > F8 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F67372E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020F673778C0, 16 bytes long.
 Data: <&#208;&#219;5g            > D0 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F67377870, 16 bytes long.
 Data: <&#168;&#219;5g            > A8 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F67377AA0, 16 bytes long.
 Data: < &#219;5g            > 80 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F67377BE0, 16 bytes long.
 Data: <X&#219;5g            > 58 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F673777D0, 16 bytes long.
 Data: <0&#219;5g            > 30 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F673784A0, 16 bytes long.
 Data: < &#219;5g            > 08 DB 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F67372B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020F67378270, 16 bytes long.
 Data: <&#224;&#218;5g            > E0 DA 35 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F6735DAE0, 320 bytes long.
 Data: <p&#130;7g    0+7g    > 70 82 37 67 0F 02 00 00 30 2B 37 67 0F 02 00 00 
{269} normal block at 0x0000020F67378220, 16 bytes long.
 Data: <  7g            > 90 88 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F67377A50, 16 bytes long.
 Data: <h 7g            > 68 88 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F67372DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020F67378590, 16 bytes long.
 Data: <@ 7g            > 40 88 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F67372D70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020F67377780, 16 bytes long.
 Data: < &#135;7g            > 88 87 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F67377730, 16 bytes long.
 Data: <`&#135;7g            > 60 87 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F673784F0, 16 bytes long.
 Data: <8&#135;7g            > 38 87 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F67377FF0, 16 bytes long.
 Data: < &#135;7g            > 10 87 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F67377C30, 16 bytes long.
 Data: <&#232;&#134;7g            > E8 86 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F673776E0, 16 bytes long.
 Data: <&#192;&#134;7g            > C0 86 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F67378540, 16 bytes long.
 Data: <&#224; 7g            > E0 17 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020F673717E0, 40 bytes long.
 Data: <@&#133;7g    p &#248;h    > 40 85 37 67 0F 02 00 00 70 00 F8 68 0F 02 00 00 
{255} normal block at 0x0000020F67378130, 16 bytes long.
 Data: <&#160;&#134;7g            > A0 86 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020F67377690, 16 bytes long.
 Data: <x&#134;7g            > 78 86 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020F67373970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020F67377DC0, 16 bytes long.
 Data: <P&#134;7g            > 50 86 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020F67378650, 992 bytes long.
 Data: <&#192;}7g    p97g    > C0 7D 37 67 0F 02 00 00 70 39 37 67 0F 02 00 00 
{87} normal block at 0x0000020F673737F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020F6736F7D0, 16 bytes long.
 Data: <@ 7g            > 40 15 37 67 0F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020F67371540, 40 bytes long.
 Data: <&#208;&#247;6g    &#240;77g    > D0 F7 36 67 0F 02 00 00 F0 37 37 67 0F 02 00 00 
{64} normal block at 0x0000020F6736FB40, 16 bytes long.
 Data: < &#234; &#166;&#247;           > 80 EA 20 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F6736F870, 16 bytes long.
 Data: <@&#233; &#166;&#247;           > 40 E9 20 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F6736F410, 16 bytes long.
 Data: <&#248;W &#166;&#247;           > F8 57 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F6736F6E0, 16 bytes long.
 Data: <&#216;W &#166;&#247;           > D8 57 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F6736F370, 16 bytes long.
 Data: <P  &#166;&#247;           > 50 04 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F6736FBE0, 16 bytes long.
 Data: <0  &#166;&#247;           > 30 04 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020F6736F460, 16 bytes long.
 Data: <&#224;  &#166;&#247;           > E0 02 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020F6736F640, 16 bytes long.
 Data: <   &#166;&#247;           > 10 04 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020F6736EFB0, 16 bytes long.
 Data: <p  &#166;&#247;           > 70 04 1D A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020F6736F5F0, 16 bytes long.
 Data: < &#192; &#166;&#247;           > 18 C0 1B A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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