Task 38613738

Name hif2a_A39_A14_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND0622_1
Workunit 31566169
Created 17 Apr 2026, 1:01:13 UTC
Sent 17 Apr 2026, 1:01:18 UTC
Report deadline 22 Apr 2026, 1:01:18 UTC
Received 17 Apr 2026, 6:40:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 5 min 1 sec
CPU time 2 hours 4 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.52 MB
Peak swap size 6.55 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:36:16 (11364): wrapper (7.9.26016): starting
06:36:16 (11364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
06:36:17 (11364): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:36:17 (11364): 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\4\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\4\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
08:40:24 (11364): C:/Windows/system32/cmd.exe exited; CPU time 7484.312500
08:40:24 (11364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 151208729 bytes.
Dumping objects ->
{3835254} normal block at 0x00000208720CBC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x00000208720CB6D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000208720CBA50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x00000208720CAF60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002087060CC20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000020872112F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000002087066C180, 141 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) : {3835165} normal block at 0x0000020870607FB0, 8 bytes long.
 Data: <  Zp    > 00 00 5A 70 08 02 00 00 
{3834551} normal block at 0x000002087066BA30, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000020870607B50, 8 bytes long.
 Data: <p&#231;&#255;q    > 70 E7 FF 71 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000208705F5F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208705FB520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000020870613F80, 16 bytes long.
 Data: <&#184;Map            > B8 4D 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020870613D00, 16 bytes long.
 Data: < Map            > 90 4D 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002087060EE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000020870614980, 16 bytes long.
 Data: <hMap            > 68 4D 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020870613CB0, 16 bytes long.
 Data: <@Map            > 40 4D 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020870614930, 16 bytes long.
 Data: < Map            > 18 4D 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020870613E40, 16 bytes long.
 Data: <&#240;Lap            > F0 4C 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002087060CF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000020870614660, 16 bytes long.
 Data: < &#202;_p            > 08 CA 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002087060EDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000020870613C10, 16 bytes long.
 Data: <&#224;&#201;_p            > E0 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208706145C0, 16 bytes long.
 Data: <&#184;&#201;_p            > B8 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020870613F30, 16 bytes long.
 Data: < &#201;_p            > 90 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208706142F0, 16 bytes long.
 Data: <h&#201;_p            > 68 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020870614750, 16 bytes long.
 Data: <@&#201;_p            > 40 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020870613BC0, 16 bytes long.
 Data: < &#201;_p            > 18 C9 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002087060E9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000020870614610, 16 bytes long.
 Data: <&#240;&#200;_p            > F0 C8 5F 70 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208705FC8F0, 320 bytes long.
 Data: < Fap    &#240;&#233;`p    > 10 46 61 70 08 02 00 00 F0 E9 60 70 08 02 00 00 
{271} normal block at 0x0000020870613B70, 16 bytes long.
 Data: <&#208;Lap            > D0 4C 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020870613EE0, 16 bytes long.
 Data: <&#168;Lap            > A8 4C 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002087060E6F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000208706148E0, 16 bytes long.
 Data: < Lap            > 80 4C 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002087060ED50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000020870613B20, 16 bytes long.
 Data: <&#200;Kap            > C8 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020870613DF0, 16 bytes long.
 Data: <&#160;Kap            > A0 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020870614250, 16 bytes long.
 Data: <xKap            > 78 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020870614160, 16 bytes long.
 Data: <PKap            > 50 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208706140C0, 16 bytes long.
 Data: <(Kap            > 28 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020870614700, 16 bytes long.
 Data: < Kap            > 00 4B 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020870614840, 16 bytes long.
 Data: < &#204;`p            > 90 CC 60 70 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002087060CC90, 40 bytes long.
 Data: <@Hap     / r    > 40 48 61 70 08 02 00 00 80 2F 11 72 08 02 00 00 
{257} normal block at 0x0000020870613AD0, 16 bytes long.
 Data: <&#224;Jap            > E0 4A 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020870613D50, 16 bytes long.
 Data: <&#184;Jap            > B8 4A 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002087060E4B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000208706146B0, 16 bytes long.
 Data: < Jap            > 90 4A 61 70 08 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020870614A90, 992 bytes long.
 Data: <&#176;Fap    &#176;&#228;`p    > B0 46 61 70 08 02 00 00 B0 E4 60 70 08 02 00 00 
{89} normal block at 0x000002087060E510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000020870607A60, 16 bytes long.
 Data: <&#192;&#206;`p            > C0 CE 60 70 08 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002087060CEC0, 40 bytes long.
 Data: <`z`p     &#229;`p    > 60 7A 60 70 08 02 00 00 10 E5 60 70 08 02 00 00 
{66} normal block at 0x0000020870607790, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208706084B0, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020870607DD0, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020870608370, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020870607A10, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208706085F0, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020870608280, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020870607B00, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020870607EC0, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020870607D30, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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