Task 38616339

Name HIF2A_2_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND7254_0
Workunit 31568269
Created 17 Apr 2026, 19:56:00 UTC
Sent 17 Apr 2026, 19:56:08 UTC
Report deadline 22 Apr 2026, 19:56:08 UTC
Received 18 Apr 2026, 20:16:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 1 hours 38 min 17 sec
CPU time 1 hours 38 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.38 MB
Peak swap size 6.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:38:05 (15856): wrapper (7.9.26016): starting
14:38:05 (15856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
14:38:06 (15856): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:38:06 (15856): 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 'D:\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 'D:\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
16:15:20 (15856): C:/Windows/system32/cmd.exe exited; CPU time 5897.203125
16:15:20 (15856): 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: 120012839 bytes.
Dumping objects ->
{3835567} normal block at 0x0000022BD91DB360, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000022BD91DA870, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000022BD91DB050, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000022BD91DA790, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000022BD91DAB10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000022BDAD38BD0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x0000022BD91AFA90, 8 bytes long.
 Data: <  L&#217;+   > 00 00 4C D9 2B 02 00 00 
{3833969} normal block at 0x0000022BD91AF7C0, 8 bytes long.
 Data: < j&#220;&#218;+   > 20 6A DC DA 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022BD91A2570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022BD91A3660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022BD91B7B50, 16 bytes long.
 Data: < &#131; &#217;+           > 98 83 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022BD91B7420, 16 bytes long.
 Data: <p&#131; &#217;+           > 70 83 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022BD91B1130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022BD91B7DD0, 16 bytes long.
 Data: <H&#131; &#217;+           > 48 83 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022BD91B75B0, 16 bytes long.
 Data: < &#131; &#217;+           > 20 83 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BD91B70B0, 16 bytes long.
 Data: <&#248;&#130; &#217;+           > F8 82 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022BD91B7380, 16 bytes long.
 Data: <&#208;&#130; &#217;+           > D0 82 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BD91B3400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022BD91B7650, 16 bytes long.
 Data: <&#232;  &#217;+           > E8 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BD91B1070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022BD91B7830, 16 bytes long.
 Data: <&#192;  &#217;+           > C0 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BD91B7920, 16 bytes long.
 Data: <   &#217;+           > 98 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BD91B7FB0, 16 bytes long.
 Data: <p  &#217;+           > 70 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022BD91B77E0, 16 bytes long.
 Data: <H  &#217;+           > 48 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BD91B7D80, 16 bytes long.
 Data: <   &#217;+           > 20 14 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BD91B76F0, 16 bytes long.
 Data: <&#248;  &#217;+           > F8 13 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BD91B1370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022BD91B7150, 16 bytes long.
 Data: <&#208;  &#217;+           > D0 13 1A D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BD91A13D0, 320 bytes long.
 Data: <Pq &#217;+   p  &#217;+   > 50 71 1B D9 2B 02 00 00 70 13 1B D9 2B 02 00 00 
{280} normal block at 0x0000022BD91B7290, 16 bytes long.
 Data: <&#176;&#130; &#217;+           > B0 82 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BD91B79C0, 16 bytes long.
 Data: < &#130; &#217;+           > 88 82 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BD91B1250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022BD91B7970, 16 bytes long.
 Data: <`&#130; &#217;+           > 60 82 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BD91B1550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022BD91B7AB0, 16 bytes long.
 Data: <&#168;  &#217;+           > A8 81 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BD91B7B00, 16 bytes long.
 Data: <   &#217;+           > 80 81 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BD91B76A0, 16 bytes long.
 Data: <X  &#217;+           > 58 81 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BD91B7F60, 16 bytes long.
 Data: <0  &#217;+           > 30 81 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022BD91B7CE0, 16 bytes long.
 Data: <   &#217;+           > 08 81 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BD91B7C90, 16 bytes long.
 Data: <&#224;  &#217;+           > E0 80 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BD91B7330, 16 bytes long.
 Data: <`8 &#217;+           > 60 38 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BD91B3860, 40 bytes long.
 Data: <0s &#217;+   &#208;&#139;&#211;&#218;+   > 30 73 1B D9 2B 02 00 00 D0 8B D3 DA 2B 02 00 00 
{266} normal block at 0x0000022BD91B7F10, 16 bytes long.
 Data: <&#192;  &#217;+           > C0 80 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BD91B7510, 16 bytes long.
 Data: <   &#217;+           > 98 80 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BD91B1AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022BD91B7600, 16 bytes long.
 Data: <p  &#217;+           > 70 80 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BD91B8070, 992 bytes long.
 Data: < v &#217;+   &#240;  &#217;+   > 00 76 1B D9 2B 02 00 00 F0 1A 1B D9 2B 02 00 00 
{98} normal block at 0x0000022BD91B1A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022BD91AF950, 16 bytes long.
 Data: < 7 &#217;+           > 80 37 1B D9 2B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022BD91B3780, 40 bytes long.
 Data: <P&#249; &#217;+   0  &#217;+   > 50 F9 1A D9 2B 02 00 00 30 1A 1B D9 2B 02 00 00 
{75} normal block at 0x0000022BD91AF270, 16 bytes long.
 Data: < &#234;\%&#247;           > 80 EA 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022BD91AFC70, 16 bytes long.
 Data: <@&#233;\%&#247;           > 40 E9 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022BD91AF400, 16 bytes long.
 Data: <&#248;WY%&#247;           > F8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022BD91AF4A0, 16 bytes long.
 Data: <&#216;WY%&#247;           > D8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022BD91AFC20, 16 bytes long.
 Data: <P Y%&#247;           > 50 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022BD91AF130, 16 bytes long.
 Data: <0 Y%&#247;           > 30 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022BD91AF040, 16 bytes long.
 Data: <&#224; Y%&#247;           > E0 02 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BD91AF220, 16 bytes long.
 Data: <  Y%&#247;           > 10 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BD91AF680, 16 bytes long.
 Data: <p Y%&#247;           > 70 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BD91AF630, 16 bytes long.
 Data: < &#192;W%&#247;           > 18 C0 57 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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