Task 38611297

Name hif2a_A02_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND3087_0
Workunit 31564060
Created 15 Apr 2026, 18:11:04 UTC
Sent 15 Apr 2026, 18:11:17 UTC
Report deadline 20 Apr 2026, 18:11:17 UTC
Received 15 Apr 2026, 23:32:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 58 min 43 sec
CPU time 2 hours 56 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.22 MB
Peak swap size 12.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:34:12 (6664): wrapper (7.9.26016): starting
16:34:12 (6664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
16:34:13 (6664): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:34:13 (6664): 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\33\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\33\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
19:32:00 (6664): C:/Windows/system32/cmd.exe exited; CPU time 10606.515625
19:32:00 (6664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 201060647 bytes.
Dumping objects ->
{3835266} normal block at 0x0000028825324660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000028825324BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000028825324CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000028825324890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000288253245F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x00000288270D77C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000028825389F00, 140 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) : {3835177} normal block at 0x000002882531DCD0, 8 bytes long.
 Data: <   %    > 00 00 99 25 88 02 00 00 
{3834559} normal block at 0x000002882538A3E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002882531DDC0, 8 bytes long.
 Data: < 6 '    > 10 36 13 27 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000028825310550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028825311C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000028825325A70, 16 bytes long.
 Data: < g2%            > 18 67 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028825325E30, 16 bytes long.
 Data: <&#240;f2%            > F0 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028825321430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000028825325750, 16 bytes long.
 Data: <&#200;f2%            > C8 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028825325DE0, 16 bytes long.
 Data: <&#160;f2%            > A0 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028825325E80, 16 bytes long.
 Data: <xf2%            > 78 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028825325610, 16 bytes long.
 Data: <Pf2%            > 50 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000288253246D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000028825326380, 16 bytes long.
 Data: <&#248;&#245;0%            > F8 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000288253206B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000288253258E0, 16 bytes long.
 Data: <&#208;&#245;0%            > D0 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028825325930, 16 bytes long.
 Data: <&#168;&#245;0%            > A8 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028825325980, 16 bytes long.
 Data: < &#245;0%            > 80 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028825325840, 16 bytes long.
 Data: <X&#245;0%            > 58 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000288253257F0, 16 bytes long.
 Data: <0&#245;0%            > 30 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028825325D40, 16 bytes long.
 Data: < &#245;0%            > 08 F5 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028825321310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000288253262E0, 16 bytes long.
 Data: <&#224;&#244;0%            > E0 F4 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002882530F4E0, 320 bytes long.
 Data: <&#224;b2%      2%    > E0 62 32 25 88 02 00 00 10 13 32 25 88 02 00 00 
{272} normal block at 0x0000028825325FC0, 16 bytes long.
 Data: <0f2%            > 30 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028825326240, 16 bytes long.
 Data: < f2%            > 08 66 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000288253207D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000028825325480, 16 bytes long.
 Data: <&#224;e2%            > E0 65 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000288253212B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000288253255C0, 16 bytes long.
 Data: <(e2%            > 28 65 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028825325BB0, 16 bytes long.
 Data: < e2%            > 00 65 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000288253261F0, 16 bytes long.
 Data: <&#216;d2%            > D8 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000288253260B0, 16 bytes long.
 Data: <&#176;d2%            > B0 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028825325D90, 16 bytes long.
 Data: < d2%            > 88 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028825325890, 16 bytes long.
 Data: <`d2%            > 60 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028825326060, 16 bytes long.
 Data: <pI2%            > 70 49 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028825324970, 40 bytes long.
 Data: <``2%    &#192;w '    > 60 60 32 25 88 02 00 00 C0 77 0D 27 88 02 00 00 
{258} normal block at 0x0000028825325700, 16 bytes long.
 Data: <@d2%            > 40 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028825325CF0, 16 bytes long.
 Data: < d2%            > 18 64 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028825320B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000288253257A0, 16 bytes long.
 Data: <&#240;c2%            > F0 63 32 25 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000288253263F0, 992 bytes long.
 Data: <&#160;W2%      2%    > A0 57 32 25 88 02 00 00 90 0B 32 25 88 02 00 00 
{90} normal block at 0x00000288253210D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002882531D5A0, 16 bytes long.
 Data: < &#198;0%            > 90 C6 30 25 88 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002882530C690, 40 bytes long.
 Data: <&#160;&#213;1%    &#208; 2%    > A0 D5 31 25 88 02 00 00 D0 10 32 25 88 02 00 00 
{67} normal block at 0x000002882531D230, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002882531D1E0, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002882531D910, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002882531D9B0, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002882531DBE0, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002882531CFB0, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002882531DB90, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002882531CF60, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002882531DA50, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002882531D190, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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