Task 38609771

Name hif2a_A39_A14_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0622_0
Workunit 31562775
Created 15 Apr 2026, 2:49:08 UTC
Sent 15 Apr 2026, 2:49:15 UTC
Report deadline 20 Apr 2026, 2:49:15 UTC
Received 16 Apr 2026, 10:30:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 4 hours 44 min 6 sec
CPU time 3 hours 38 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.45 MB
Peak swap size 11.06 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:17:36 (9772): wrapper (7.9.26016): starting
07:17:36 (9772): 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
07:17:46 (9772): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:17:47 (9772): 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:\Boinc\005\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:\Boinc\005\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
12:29:30 (9772): C:/Windows/system32/cmd.exe exited; CPU time 13103.203125
12:29:30 (9772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 455546695 bytes.
Dumping objects ->
{3835218} normal block at 0x000001F11A420B50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001F11A564DA0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001F11A564260, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001F11A5642C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001F11A565100, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001F11A4207D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001F11882F560, 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) : {3835128} normal block at 0x000001F1187D8F40, 8 bytes long.
 Data: <  # &#241;   > 00 00 23 1A F1 01 00 00 
{3834530} normal block at 0x000001F11882F3C0, 140 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 0x000001F1187D8770, 8 bytes long.
 Data: <&#208;&#223;B &#241;   > D0 DF 42 1A F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F1187E4250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1187CAED0, 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 0x000001F1187E5CE0, 16 bytes long.
 Data: <&#184;f~ &#241;           > B8 66 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F1187E54C0, 16 bytes long.
 Data: < f~ &#241;           > 90 66 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F1187DF0F0, 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 0x000001F1187E5BA0, 16 bytes long.
 Data: <hf~ &#241;           > 68 66 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1187E5470, 16 bytes long.
 Data: <@f~ &#241;           > 40 66 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1187E5AB0, 16 bytes long.
 Data: < f~ &#241;           > 18 66 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1187E58D0, 16 bytes long.
 Data: <&#240;e~ &#241;           > F0 65 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1187DD150, 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 0x000001F1187E5830, 16 bytes long.
 Data: <h&#195;| &#241;           > 68 C3 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F1187DF090, 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 0x000001F1187E57E0, 16 bytes long.
 Data: <@&#195;| &#241;           > 40 C3 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1187E5510, 16 bytes long.
 Data: < &#195;| &#241;           > 18 C3 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1187E53D0, 16 bytes long.
 Data: <&#240;&#194;| &#241;           > F0 C2 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F1187E5B50, 16 bytes long.
 Data: <&#200;&#194;| &#241;           > C8 C2 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1187E6320, 16 bytes long.
 Data: <&#160;&#194;| &#241;           > A0 C2 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F1187E55B0, 16 bytes long.
 Data: <x&#194;| &#241;           > 78 C2 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1187DE550, 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 0x000001F1187E5B00, 16 bytes long.
 Data: <P&#194;| &#241;           > 50 C2 7C 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1187CC250, 320 bytes long.
 Data: < [~ &#241;   P&#229;} &#241;   > 00 5B 7E 18 F1 01 00 00 50 E5 7D 18 F1 01 00 00 
{270} normal block at 0x000001F1187E56A0, 16 bytes long.
 Data: <&#208;e~ &#241;           > D0 65 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1187E5880, 16 bytes long.
 Data: <&#168;e~ &#241;           > A8 65 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1187DECD0, 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 0x000001F1187E6190, 16 bytes long.
 Data: < e~ &#241;           > 80 65 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1187DEA90, 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 0x000001F1187E62D0, 16 bytes long.
 Data: <&#200;d~ &#241;           > C8 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1187E5420, 16 bytes long.
 Data: <&#160;d~ &#241;           > A0 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1187E5C90, 16 bytes long.
 Data: <xd~ &#241;           > 78 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F1187E5A60, 16 bytes long.
 Data: <Pd~ &#241;           > 50 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F1187E6050, 16 bytes long.
 Data: <(d~ &#241;           > 28 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1187E5970, 16 bytes long.
 Data: < d~ &#241;           > 00 64 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F1187E5650, 16 bytes long.
 Data: <@&#213;} &#241;           > 40 D5 7D 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F1187DD540, 40 bytes long.
 Data: <PV~ &#241;   &#208; B &#241;   > 50 56 7E 18 F1 01 00 00 D0 07 42 1A F1 01 00 00 
{256} normal block at 0x000001F1187E5A10, 16 bytes long.
 Data: <&#224;c~ &#241;           > E0 63 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F1187E5600, 16 bytes long.
 Data: <&#184;c~ &#241;           > B8 63 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F1187DED30, 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 0x000001F1187E5C40, 16 bytes long.
 Data: < c~ &#241;           > 90 63 7E 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F1187E6390, 992 bytes long.
 Data: <@\~ &#241;   0&#237;} &#241;   > 40 5C 7E 18 F1 01 00 00 30 ED 7D 18 F1 01 00 00 
{88} normal block at 0x000001F1187DEA30, 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 0x000001F1187D8C20, 16 bytes long.
 Data: < &#211;} &#241;           > 10 D3 7D 18 F1 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F1187DD310, 40 bytes long.
 Data: < &#140;} &#241;   0&#234;} &#241;   > 20 8C 7D 18 F1 01 00 00 30 EA 7D 18 F1 01 00 00 
{65} normal block at 0x000001F1187D84A0, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F1187D9170, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F1187D8860, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F1187D82C0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F1187D8FE0, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F1187D8B30, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F1187D8AE0, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F1187D8360, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F1187D89F0, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F1187D8900, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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