Task 38608238

Name p38_A30_A33_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND1903_0
Workunit 31561653
Created 14 Apr 2026, 15:13:55 UTC
Sent 14 Apr 2026, 15:26:54 UTC
Report deadline 19 Apr 2026, 15:26:54 UTC
Received 15 Apr 2026, 11:24:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649496
Run time 4 hours 17 min 14 sec
CPU time 4 hours 2 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.16 MB
Peak swap size 5.32 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:06:32 (9004): wrapper (7.9.26016): starting
08:06:32 (9004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
08:06:34 (9004): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:06:34 (9004): 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
12:21:48 (9004): C:/Windows/system32/cmd.exe exited; CPU time 14573.468750
12:21:48 (9004): 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: 218045435 bytes.
Dumping objects ->
{3835257} normal block at 0x00000272CE5FFD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000272CE600680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000272CE600140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000272CE600290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000272CC7BD2D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x00000272CC80A2F0, 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) : {3835169} normal block at 0x00000272CC783DC0, 8 bytes long.
 Data: <  &#197;&#204;r   > 00 00 C5 CC 72 02 00 00 
{3833963} normal block at 0x00000272CC784040, 8 bytes long.
 Data: <&#208;&#215;s&#204;r   > D0 D7 73 CC 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000272CC7410E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000272CC742780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000272CC7BE2C0, 16 bytes long.
 Data: <&#184;&#236;{&#204;r           > B8 EC 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000272CC7BE270, 16 bytes long.
 Data: < &#236;{&#204;r           > 90 EC 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000272CC789680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000272CC7BE400, 16 bytes long.
 Data: <h&#236;{&#204;r           > 68 EC 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000272CC7BDE60, 16 bytes long.
 Data: <@&#236;{&#204;r           > 40 EC 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000272CC7BDDC0, 16 bytes long.
 Data: < &#236;{&#204;r           > 18 EC 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000272CC7BDBE0, 16 bytes long.
 Data: <&#240;&#235;{&#204;r           > F0 EB 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000272CC7BD030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000272CC7BE180, 16 bytes long.
 Data: < &#213;{&#204;r           > 88 D5 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000272CC7892C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000272CC7BDD70, 16 bytes long.
 Data: <`&#213;{&#204;r           > 60 D5 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000272CC7BE090, 16 bytes long.
 Data: <8&#213;{&#204;r           > 38 D5 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000272CC7BD820, 16 bytes long.
 Data: < &#213;{&#204;r           > 10 D5 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000272CC7BDC30, 16 bytes long.
 Data: <&#232;&#212;{&#204;r           > E8 D4 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000272CC7BE0E0, 16 bytes long.
 Data: <&#192;&#212;{&#204;r           > C0 D4 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272CC7BDB40, 16 bytes long.
 Data: < &#212;{&#204;r           > 98 D4 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000272CC789440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000272CC7BE360, 16 bytes long.
 Data: <p&#212;{&#204;r           > 70 D4 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000272CC7BD470, 320 bytes long.
 Data: <`&#227;{&#204;r   @&#148;x&#204;r   > 60 E3 7B CC 72 02 00 00 40 94 78 CC 72 02 00 00 
{277} normal block at 0x00000272CC7BE040, 16 bytes long.
 Data: <&#208;&#235;{&#204;r           > D0 EB 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000272CC7BDE10, 16 bytes long.
 Data: <&#168;&#235;{&#204;r           > A8 EB 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000272CC788EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000272CC7BDD20, 16 bytes long.
 Data: < &#235;{&#204;r           > 80 EB 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000272CC789020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000272CC7BDFA0, 16 bytes long.
 Data: <&#200;&#234;{&#204;r           > C8 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000272CC7BDAA0, 16 bytes long.
 Data: <&#160;&#234;{&#204;r           > A0 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000272CC7BDA50, 16 bytes long.
 Data: <x&#234;{&#204;r           > 78 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000272CC7BDA00, 16 bytes long.
 Data: <P&#234;{&#204;r           > 50 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000272CC7BE220, 16 bytes long.
 Data: <(&#234;{&#204;r           > 28 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000272CC7BE1D0, 16 bytes long.
 Data: < &#234;{&#204;r           > 00 EA 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000272CC7BDCD0, 16 bytes long.
 Data: <P&#207;{&#204;r           > 50 CF 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000272CC7BCF50, 40 bytes long.
 Data: <&#208;&#220;{&#204;r   &#240;&#162; &#204;r   > D0 DC 7B CC 72 02 00 00 F0 A2 80 CC 72 02 00 00 
{263} normal block at 0x00000272CC7BDC80, 16 bytes long.
 Data: <&#224;&#233;{&#204;r           > E0 E9 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000272CC7BE770, 16 bytes long.
 Data: <&#184;&#233;{&#204;r           > B8 E9 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000272CC789200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000272CC7BE130, 16 bytes long.
 Data: < &#233;{&#204;r           > 90 E9 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000272CC7BE990, 992 bytes long.
 Data: <0&#225;{&#204;r    &#146;x&#204;r   > 30 E1 7B CC 72 02 00 00 00 92 78 CC 72 02 00 00 
{95} normal block at 0x00000272CC789620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000272CC7840E0, 16 bytes long.
 Data: <&#192;&#207;{&#204;r           > C0 CF 7B CC 72 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000272CC7BCFC0, 40 bytes long.
 Data: <&#224;@x&#204;r    &#150;x&#204;r   > E0 40 78 CC 72 02 00 00 20 96 78 CC 72 02 00 00 
{72} normal block at 0x00000272CC783F00, 16 bytes long.
 Data: < &#234;c&#177;&#247;           > 80 EA 63 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000272CC784270, 16 bytes long.
 Data: <@&#233;c&#177;&#247;           > 40 E9 63 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000272CC783D20, 16 bytes long.
 Data: <&#248;W`&#177;&#247;           > F8 57 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000272CC784310, 16 bytes long.
 Data: <&#216;W`&#177;&#247;           > D8 57 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000272CC783A50, 16 bytes long.
 Data: <P `&#177;&#247;           > 50 04 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000272CC783AA0, 16 bytes long.
 Data: <0 `&#177;&#247;           > 30 04 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000272CC784810, 16 bytes long.
 Data: <&#224; `&#177;&#247;           > E0 02 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000272CC783D70, 16 bytes long.
 Data: <  `&#177;&#247;           > 10 04 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000272CC784220, 16 bytes long.
 Data: <p `&#177;&#247;           > 70 04 60 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000272CC783FF0, 16 bytes long.
 Data: < &#192;^&#177;&#247;           > 18 C0 5E B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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