Task 38606717

Name hif2a_A28_A06_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8629_0
Workunit 31560483
Created 14 Apr 2026, 8:14:19 UTC
Sent 14 Apr 2026, 8:16:21 UTC
Report deadline 19 Apr 2026, 8:16:21 UTC
Received 14 Apr 2026, 19:46:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 2 hours 22 min 10 sec
CPU time 2 hours 22 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.03 MB
Peak swap size 9.61 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:16:54 (29644): wrapper (7.9.26016): starting
19:16:54 (29644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
19:16:55 (29644): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:16:55 (29644): 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
21:45:39 (29644): C:/Windows/system32/cmd.exe exited; CPU time 8530.734375
21:45:39 (29644): 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: 156007417 bytes.
Dumping objects ->
{3835196} normal block at 0x0000013D50A75540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000013D50A75230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000013D4EC47340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000013D4EC47110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000013D4EC470A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x0000013D50A1B8E0, 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) : {3835108} normal block at 0x0000013D4EC3F160, 8 bytes long.
 Data: <   O=   > 00 00 12 4F 3D 01 00 00 
{3833961} normal block at 0x0000013D4EC3FDE0, 8 bytes long.
 Data: <&#240;&#214;&#209;N=   > F0 D6 D1 4E 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013D4EC34070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013D4EC32A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000013D4EC48480, 16 bytes long.
 Data: <  &#196;N=           > 18 88 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013D4EC483E0, 16 bytes long.
 Data: <&#240;&#135;&#196;N=           > F0 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013D4EC41FB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000013D4EC48390, 16 bytes long.
 Data: <&#200;&#135;&#196;N=           > C8 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013D4EC47F30, 16 bytes long.
 Data: <&#160;&#135;&#196;N=           > A0 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013D4EC47E90, 16 bytes long.
 Data: <x&#135;&#196;N=           > 78 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013D4EC47760, 16 bytes long.
 Data: <P&#135;&#196;N=           > 50 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013D4EC46EE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000013D4EC48340, 16 bytes long.
 Data: <&#232;-&#196;N=           > E8 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013D4EC41710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000013D4EC47670, 16 bytes long.
 Data: <&#192;-&#196;N=           > C0 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013D4EC47DF0, 16 bytes long.
 Data: < -&#196;N=           > 98 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013D4EC48200, 16 bytes long.
 Data: <p-&#196;N=           > 70 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013D4EC48070, 16 bytes long.
 Data: <H-&#196;N=           > 48 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013D4EC47DA0, 16 bytes long.
 Data: < -&#196;N=           > 20 2D C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013D4EC478A0, 16 bytes long.
 Data: <&#248;,&#196;N=           > F8 2C C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013D4EC41950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000013D4EC47C60, 16 bytes long.
 Data: <&#208;,&#196;N=           > D0 2C C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013D4EC42CD0, 320 bytes long.
 Data: <`|&#196;N=   P &#196;N=   > 60 7C C4 4E 3D 01 00 00 50 19 C4 4E 3D 01 00 00 
{276} normal block at 0x0000013D4EC47530, 16 bytes long.
 Data: <0&#135;&#196;N=           > 30 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013D4EC481B0, 16 bytes long.
 Data: < &#135;&#196;N=           > 08 87 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013D4EC42070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000013D4EC478F0, 16 bytes long.
 Data: <&#224;&#134;&#196;N=           > E0 86 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013D4EC41F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000013D4EC48430, 16 bytes long.
 Data: <(&#134;&#196;N=           > 28 86 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013D4EC47C10, 16 bytes long.
 Data: < &#134;&#196;N=           > 00 86 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013D4EC47D50, 16 bytes long.
 Data: <&#216;&#133;&#196;N=           > D8 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013D4EC482F0, 16 bytes long.
 Data: <&#176;&#133;&#196;N=           > B0 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013D4EC482A0, 16 bytes long.
 Data: < &#133;&#196;N=           > 88 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013D4EC47850, 16 bytes long.
 Data: <`&#133;&#196;N=           > 60 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013D4EC48160, 16 bytes long.
 Data: <pn&#196;N=           > 70 6E C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013D4EC46E70, 40 bytes long.
 Data: <` &#196;N=   &#224;&#184;&#161;P=   > 60 81 C4 4E 3D 01 00 00 E0 B8 A1 50 3D 01 00 00 
{262} normal block at 0x0000013D4EC47A30, 16 bytes long.
 Data: <@&#133;&#196;N=           > 40 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013D4EC47D00, 16 bytes long.
 Data: < &#133;&#196;N=           > 18 85 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013D4EC41D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000013D4EC48250, 16 bytes long.
 Data: <&#240;&#132;&#196;N=           > F0 84 C4 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013D4EC484F0, 992 bytes long.
 Data: <P&#130;&#196;N=     &#196;N=   > 50 82 C4 4E 3D 01 00 00 10 1D C4 4E 3D 01 00 00 
{94} normal block at 0x0000013D4EC41410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000013D4EC3FB10, 16 bytes long.
 Data: <&#176; &#195;N=           > B0 12 C3 4E 3D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013D4EC312B0, 40 bytes long.
 Data: < &#251;&#195;N=     &#196;N=   > 10 FB C3 4E 3D 01 00 00 10 14 C4 4E 3D 01 00 00 
{71} normal block at 0x0000013D4EC3F610, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013D4EC3FA20, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013D4EC3FD40, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013D4EC3F110, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013D4EC3F3E0, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013D4EC3F340, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013D4EC3F930, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013D4EC3F890, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013D4EC3F2F0, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013D4EC3FED0, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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