Task 38620639

Name HIF2A_2_A28_A15_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND0759_0
Workunit 31571774
Created 19 Apr 2026, 10:38:43 UTC
Sent 19 Apr 2026, 10:38:48 UTC
Report deadline 24 Apr 2026, 10:38:48 UTC
Received 20 Apr 2026, 8:47:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 3 min 44 sec
CPU time 1 hours 44 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.23 MB
Peak swap size 18.80 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:01:16 (34964): wrapper (7.9.26016): starting
16:01:16 (34964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
16:01:17 (34964): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:01:17 (34964): 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
18:04:16 (34964): C:/Windows/system32/cmd.exe exited; CPU time 6292.703125
18:04:16 (34964): 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: 116974887 bytes.
Dumping objects ->
{3835250} normal block at 0x00000235839CA210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000235839CA1A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000235839C9E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000235839CA050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000235839A0930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000023585925E20, 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) : {3835162} normal block at 0x000002358399D6A0, 8 bytes long.
 Data: <  &#248;&#131;5   > 00 00 F8 83 35 02 00 00 
{3833959} normal block at 0x000002358399DE20, 8 bytes long.
 Data: <&#208;&#214; &#131;5   > D0 D6 98 83 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023583990D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023583991AA0, 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 0x00000235839A5F90, 16 bytes long.
 Data: <&#184;i&#154;&#131;5           > B8 69 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000235839A60D0, 16 bytes long.
 Data: < i&#154;&#131;5           > 90 69 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000235839A0B50, 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 0x00000235839A5900, 16 bytes long.
 Data: <hi&#154;&#131;5           > 68 69 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000235839A6120, 16 bytes long.
 Data: <@i&#154;&#131;5           > 40 69 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000235839A63F0, 16 bytes long.
 Data: < i&#154;&#131;5           > 18 69 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000235839A62B0, 16 bytes long.
 Data: <&#240;h&#154;&#131;5           > F0 68 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235839A0230, 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 0x00000235839A6260, 16 bytes long.
 Data: <hU&#154;&#131;5           > 68 55 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000235839A0C70, 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 0x00000235839A56D0, 16 bytes long.
 Data: <@U&#154;&#131;5           > 40 55 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000235839A5D60, 16 bytes long.
 Data: < U&#154;&#131;5           > 18 55 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000235839A5860, 16 bytes long.
 Data: <&#240;T&#154;&#131;5           > F0 54 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235839A5BD0, 16 bytes long.
 Data: <&#200;T&#154;&#131;5           > C8 54 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000235839A6300, 16 bytes long.
 Data: <&#160;T&#154;&#131;5           > A0 54 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000235839A5FE0, 16 bytes long.
 Data: <xT&#154;&#131;5           > 78 54 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235839A0C10, 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 0x00000235839A5EF0, 16 bytes long.
 Data: <PT&#154;&#131;5           > 50 54 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000235839A5450, 320 bytes long.
 Data: <&#240;^&#154;&#131;5     &#154;&#131;5   > F0 5E 9A 83 35 02 00 00 10 0C 9A 83 35 02 00 00 
{275} normal block at 0x00000235839A5B30, 16 bytes long.
 Data: <&#208;h&#154;&#131;5           > D0 68 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000235839A5A90, 16 bytes long.
 Data: <&#168;h&#154;&#131;5           > A8 68 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235839A12D0, 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 0x00000235839A59F0, 16 bytes long.
 Data: < h&#154;&#131;5           > 80 68 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000235839A18D0, 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 0x00000235839A5810, 16 bytes long.
 Data: <&#200;g&#154;&#131;5           > C8 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000235839A6530, 16 bytes long.
 Data: <&#160;g&#154;&#131;5           > A0 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235839A5CC0, 16 bytes long.
 Data: <xg&#154;&#131;5           > 78 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000235839A5B80, 16 bytes long.
 Data: <Pg&#154;&#131;5           > 50 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235839A6080, 16 bytes long.
 Data: <(g&#154;&#131;5           > 28 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000235839A5A40, 16 bytes long.
 Data: < g&#154;&#131;5           > 00 67 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000235839A58B0, 16 bytes long.
 Data: <@ &#154;&#131;5           > 40 05 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235839A0540, 40 bytes long.
 Data: <&#176;X&#154;&#131;5    ^&#146;&#133;5   > B0 58 9A 83 35 02 00 00 20 5E 92 85 35 02 00 00 
{261} normal block at 0x00000235839A5AE0, 16 bytes long.
 Data: <&#224;f&#154;&#131;5           > E0 66 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000235839A6170, 16 bytes long.
 Data: <&#184;f&#154;&#131;5           > B8 66 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000235839A1690, 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 0x00000235839A5EA0, 16 bytes long.
 Data: < f&#154;&#131;5           > 90 66 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000235839A6690, 992 bytes long.
 Data: <&#160;^&#154;&#131;5     &#154;&#131;5   > A0 5E 9A 83 35 02 00 00 90 16 9A 83 35 02 00 00 
{93} normal block at 0x00000235839A1390, 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 0x000002358399D100, 16 bytes long.
 Data: <  &#154;&#131;5           > 90 06 9A 83 35 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000235839A0690, 40 bytes long.
 Data: < &#209; &#131;5     &#154;&#131;5   > 00 D1 99 83 35 02 00 00 90 13 9A 83 35 02 00 00 
{70} normal block at 0x000002358399D420, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002358399DB50, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002358399DDD0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002358399DF60, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002358399D380, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002358399D330, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002358399DE70, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002358399DAB0, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002358399DA60, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002358399DB00, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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