Task 38620122

Name hif2a_2_A39_A13_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7383_0
Workunit 31571388
Created 19 Apr 2026, 5:26:55 UTC
Sent 19 Apr 2026, 5:27:00 UTC
Report deadline 24 Apr 2026, 5:27:00 UTC
Received 20 Apr 2026, 11:25:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641869
Run time 11 hours 51 min 12 sec
CPU time 10 hours 46 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,973.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.45 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:29:04 (4888): wrapper (7.9.26016): starting
00:29:04 (4888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
00:29:05 (4888): Library/usr/bin/tar.exe exited; CPU time 0.031250
00:29:05 (4888): 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\16\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\16\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
12:18:18 (4888): C:/Windows/system32/cmd.exe exited; CPU time 38815.796875
12:18:18 (4888): 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: 967461701 bytes.
Dumping objects ->
{3835242} normal block at 0x0000023C5224E660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000023C5224E510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000023C5224E890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000023C506861C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000023C50686150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000023C5229BD10, 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) : {3835154} normal block at 0x0000023C5067EA60, 8 bytes long.
 Data: <  &#162;P<   > 00 00 A2 50 3C 02 00 00 
{3833961} normal block at 0x0000023C5067DCA0, 8 bytes long.
 Data: <&#160;&#221;fP<   > A0 DD 66 50 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023C50671690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023C50672700, 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 0x0000023C50686B80, 16 bytes long.
 Data: <&#184;yhP<           > B8 79 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023C50687210, 16 bytes long.
 Data: < yhP<           > 90 79 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023C506804C0, 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 0x0000023C50686860, 16 bytes long.
 Data: <hyhP<           > 68 79 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023C50686770, 16 bytes long.
 Data: <@yhP<           > 40 79 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023C506875D0, 16 bytes long.
 Data: < yhP<           > 18 79 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C50686A40, 16 bytes long.
 Data: <&#240;xhP<           > F0 78 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023C50686070, 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 0x0000023C50686D60, 16 bytes long.
 Data: <&#216; gP<           > D8 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C50680A60, 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 0x0000023C50686F40, 16 bytes long.
 Data: <&#176; gP<           > B0 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023C50686720, 16 bytes long.
 Data: <  gP<           > 88 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C50687530, 16 bytes long.
 Data: <` gP<           > 60 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C50686B30, 16 bytes long.
 Data: <8 gP<           > 38 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023C50687030, 16 bytes long.
 Data: <  gP<           > 10 0D 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C50686A90, 16 bytes long.
 Data: <&#232; gP<           > E8 0C 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023C50680940, 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 0x0000023C50686810, 16 bytes long.
 Data: <&#192; gP<           > C0 0C 67 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C50670CC0, 320 bytes long.
 Data: < hhP<   @	hP<   > 10 68 68 50 3C 02 00 00 40 09 68 50 3C 02 00 00 
{276} normal block at 0x0000023C506874E0, 16 bytes long.
 Data: <&#208;xhP<           > D0 78 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C50687260, 16 bytes long.
 Data: <&#168;xhP<           > A8 78 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023C50680700, 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 0x0000023C50687490, 16 bytes long.
 Data: < xhP<           > 80 78 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C50680A00, 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 0x0000023C506866D0, 16 bytes long.
 Data: <&#200;whP<           > C8 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C50687580, 16 bytes long.
 Data: <&#160;whP<           > A0 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023C50686950, 16 bytes long.
 Data: <xwhP<           > 78 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C50687620, 16 bytes long.
 Data: <PwhP<           > 50 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C50686E50, 16 bytes long.
 Data: <(whP<           > 28 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C50686900, 16 bytes long.
 Data: < whP<           > 00 77 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023C50687350, 16 bytes long.
 Data: <&#192;ZhP<           > C0 5A 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C50685AC0, 40 bytes long.
 Data: <PshP<    &#189;)R<   > 50 73 68 50 3C 02 00 00 10 BD 29 52 3C 02 00 00 
{262} normal block at 0x0000023C506873F0, 16 bytes long.
 Data: <&#224;vhP<           > E0 76 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C506870D0, 16 bytes long.
 Data: <&#184;vhP<           > B8 76 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C50680580, 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 0x0000023C50686AE0, 16 bytes long.
 Data: < vhP<           > 90 76 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023C50687690, 992 bytes long.
 Data: <&#224;jhP<     hP<   > E0 6A 68 50 3C 02 00 00 80 05 68 50 3C 02 00 00 
{94} normal block at 0x0000023C50680D60, 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 0x0000023C5067DF70, 16 bytes long.
 Data: <&#176;^hP<           > B0 5E 68 50 3C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023C50685EB0, 40 bytes long.
 Data: <p&#223;gP<   ` hP<   > 70 DF 67 50 3C 02 00 00 60 0D 68 50 3C 02 00 00 
{71} normal block at 0x0000023C5067E1F0, 16 bytes long.
 Data: < &#234;&#171; &#247;           > 80 EA AB 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023C5067E970, 16 bytes long.
 Data: <@&#233;&#171; &#247;           > 40 E9 AB 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023C5067DF20, 16 bytes long.
 Data: <&#248;W&#168; &#247;           > F8 57 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023C5067E560, 16 bytes long.
 Data: <&#216;W&#168; &#247;           > D8 57 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023C5067E8D0, 16 bytes long.
 Data: <P &#168; &#247;           > 50 04 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C5067E1A0, 16 bytes long.
 Data: <0 &#168; &#247;           > 30 04 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C5067E920, 16 bytes long.
 Data: <&#224; &#168; &#247;           > E0 02 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023C5067E650, 16 bytes long.
 Data: <  &#168; &#247;           > 10 04 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C5067EA10, 16 bytes long.
 Data: <p &#168; &#247;           > 70 04 A8 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C5067E150, 16 bytes long.
 Data: < &#192;&#166; &#247;           > 18 C0 A6 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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