Task 38615153

Name HIF2A_2_A37_A07_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND6686_0
Workunit 31567455
Created 17 Apr 2026, 16:46:57 UTC
Sent 17 Apr 2026, 16:47:17 UTC
Report deadline 22 Apr 2026, 16:47:17 UTC
Received 18 Apr 2026, 9:26:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 3 hours 33 min 1 sec
CPU time 3 hours 28 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.64 MB
Peak swap size 12.52 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:51:46 (10696): wrapper (7.9.26016): starting
00:51:46 (10696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
00:51:48 (10696): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:51:48 (10696): 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
04:25:26 (10696): C:/Windows/system32/cmd.exe exited; CPU time 12512.875000
04:25:26 (10696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 169443432 bytes.
Dumping objects ->
{3835257} normal block at 0x000001BCBAED1020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001BCBAED14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001BCBAED1250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001BCBAED0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001BCBAED0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001BCBAFC1B90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001BCBAFDA670, 85 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) : {3835168} normal block at 0x000001BCB9297C60, 8 bytes long.
 Data: <  &#217;&#186;&#188;   > 00 00 D9 BA BC 01 00 00 
{3834550} normal block at 0x000001BCBAFDAFD0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001BCB9297AD0, 8 bytes long.
 Data: <P  &#187;&#188;   > 50 17 02 BB BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BCB92A0EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BCB928D430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001BCB92A1E90, 16 bytes long.
 Data: <&#232;D*&#185;&#188;           > E8 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BCB92A2430, 16 bytes long.
 Data: <&#192;D*&#185;&#188;           > C0 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BCB929DD90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001BCB92A24D0, 16 bytes long.
 Data: < D*&#185;&#188;           > 98 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BCB92A2070, 16 bytes long.
 Data: <pD*&#185;&#188;           > 70 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCB92A2840, 16 bytes long.
 Data: <HD*&#185;&#188;           > 48 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCB92A2A70, 16 bytes long.
 Data: < D*&#185;&#188;           > 20 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BCB929C5A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001BCB92A2020, 16 bytes long.
 Data: < \(&#185;&#188;           > 08 5C 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BCB929D670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001BCB92A1E40, 16 bytes long.
 Data: <&#224;[(&#185;&#188;           > E0 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BCB92A22A0, 16 bytes long.
 Data: <&#184;[(&#185;&#188;           > B8 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCB92A1DF0, 16 bytes long.
 Data: < [(&#185;&#188;           > 90 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BCB92A27F0, 16 bytes long.
 Data: <h[(&#185;&#188;           > 68 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCB92A1F80, 16 bytes long.
 Data: <@[(&#185;&#188;           > 40 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BCB92A1EE0, 16 bytes long.
 Data: < [(&#185;&#188;           > 18 5B 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BCB929DD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001BCB92A2A20, 16 bytes long.
 Data: <&#240;Z(&#185;&#188;           > F0 5A 28 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BCB9285AF0, 320 bytes long.
 Data: < **&#185;&#188;   0&#221;)&#185;&#188;   > 20 2A 2A B9 BC 01 00 00 30 DD 29 B9 BC 01 00 00 
{270} normal block at 0x000001BCB92A2D40, 16 bytes long.
 Data: < D*&#185;&#188;           > 00 44 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCB92A2110, 16 bytes long.
 Data: <&#216;C*&#185;&#188;           > D8 43 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BCB929D4F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001BCB92A2750, 16 bytes long.
 Data: <&#176;C*&#185;&#188;           > B0 43 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BCB929E1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001BCB92A2CF0, 16 bytes long.
 Data: <&#248;B*&#185;&#188;           > F8 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCB92A2700, 16 bytes long.
 Data: <&#208;B*&#185;&#188;           > D0 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BCB92A26B0, 16 bytes long.
 Data: <&#168;B*&#185;&#188;           > A8 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BCB92A25C0, 16 bytes long.
 Data: < B*&#185;&#188;           > 80 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BCB92A2CA0, 16 bytes long.
 Data: <XB*&#185;&#188;           > 58 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BCB92A2570, 16 bytes long.
 Data: <0B*&#185;&#188;           > 30 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BCB92A2C00, 16 bytes long.
 Data: <`&#192;)&#185;&#188;           > 60 C0 29 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BCB929C060, 40 bytes long.
 Data: < ,*&#185;&#188;     &#252;&#186;&#188;   > 00 2C 2A B9 BC 01 00 00 90 1B FC BA BC 01 00 00 
{256} normal block at 0x000001BCB92A2AC0, 16 bytes long.
 Data: < B*&#185;&#188;           > 10 42 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BCB92A2250, 16 bytes long.
 Data: <&#232;A*&#185;&#188;           > E8 41 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BCB929D5B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001BCB92A23E0, 16 bytes long.
 Data: <&#192;A*&#185;&#188;           > C0 41 2A B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BCB92A41C0, 992 bytes long.
 Data: <&#224;#*&#185;&#188;   &#176;&#213;)&#185;&#188;   > E0 23 2A B9 BC 01 00 00 B0 D5 29 B9 BC 01 00 00 
{88} normal block at 0x000001BCB929D730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001BCB9297C10, 16 bytes long.
 Data: <0&#197;)&#185;&#188;           > 30 C5 29 B9 BC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BCB929C530, 40 bytes long.
 Data: < |)&#185;&#188;   0&#215;)&#185;&#188;   > 10 7C 29 B9 BC 01 00 00 30 D7 29 B9 BC 01 00 00 
{65} normal block at 0x000001BCB9297990, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BCB92972B0, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BCB9297A30, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BCB92979E0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BCB92978F0, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BCB9297580, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BCB9297F30, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BCB9297490, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BCB9297850, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BCB9297940, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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