Task 38610955

Name p38_A04_A01_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND9862_1
Workunit 31562312
Created 15 Apr 2026, 14:32:08 UTC
Sent 15 Apr 2026, 14:32:13 UTC
Report deadline 20 Apr 2026, 14:32:13 UTC
Received 16 Apr 2026, 2:53:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 44 min 5 sec
CPU time 7 hours 0 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.64 MB
Peak swap size 12.92 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:36:19 (18776): wrapper (7.9.26016): starting
13:36:19 (18776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
13:36:20 (18776): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:20 (18776): 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
21:19:39 (18776): C:/Windows/system32/cmd.exe exited; CPU time 25255.406250
21:19:39 (18776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 346286513 bytes.
Dumping objects ->
{3835566} normal block at 0x000002AD933F3E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000002AD933F3AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002AD933F3D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000002AD933F3CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000002AD933F3B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000002AD9521A870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002AD9519E5E0, 235 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) : {3835477} normal block at 0x000002AD933ED820, 8 bytes long.
 Data: <  <&#147;&#173;   > 00 00 3C 93 AD 02 00 00 
{3834701} normal block at 0x000002AD933DE120, 235 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 0x000002AD933ECF10, 8 bytes long.
 Data: <&#176;&#212;"&#149;&#173;   > B0 D4 22 95 AD 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002AD933E1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AD933DF320, 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 0x000002AD933F4AB0, 16 bytes long.
 Data: <X[?&#147;&#173;           > 58 5B 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AD933F4C90, 16 bytes long.
 Data: <0[?&#147;&#173;           > 30 5B 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AD933F08F0, 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 0x000002AD933F45B0, 16 bytes long.
 Data: < [?&#147;&#173;           > 08 5B 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AD933F51E0, 16 bytes long.
 Data: <&#224;Z?&#147;&#173;           > E0 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AD933F4A60, 16 bytes long.
 Data: <&#184;Z?&#147;&#173;           > B8 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AD933F4510, 16 bytes long.
 Data: < Z?&#147;&#173;           > 90 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AD933DBEC0, 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 0x000002AD933F4470, 16 bytes long.
 Data: <&#168;&#254;=&#147;&#173;           > A8 FE 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AD933F0230, 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 0x000002AD933F4830, 16 bytes long.
 Data: < &#254;=&#147;&#173;           > 80 FE 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AD933F4EC0, 16 bytes long.
 Data: <X&#254;=&#147;&#173;           > 58 FE 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AD933F44C0, 16 bytes long.
 Data: <0&#254;=&#147;&#173;           > 30 FE 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AD933F4C40, 16 bytes long.
 Data: < &#254;=&#147;&#173;           > 08 FE 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AD933F4BF0, 16 bytes long.
 Data: <&#224;&#253;=&#147;&#173;           > E0 FD 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AD933F4A10, 16 bytes long.
 Data: <&#184;&#253;=&#147;&#173;           > B8 FD 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AD933F04D0, 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 0x000002AD933F47E0, 16 bytes long.
 Data: < &#253;=&#147;&#173;           > 90 FD 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AD933DFD90, 320 bytes long.
 Data: <&#224;G?&#147;&#173;   &#208; ?&#147;&#173;   > E0 47 3F 93 AD 02 00 00 D0 04 3F 93 AD 02 00 00 
{272} normal block at 0x000002AD933F4BA0, 16 bytes long.
 Data: <pZ?&#147;&#173;           > 70 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AD933F5230, 16 bytes long.
 Data: <HZ?&#147;&#173;           > 48 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AD933F02F0, 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 0x000002AD933F4B00, 16 bytes long.
 Data: < Z?&#147;&#173;           > 20 5A 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AD933F0DD0, 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 0x000002AD933F50F0, 16 bytes long.
 Data: <hY?&#147;&#173;           > 68 59 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AD933F4790, 16 bytes long.
 Data: <@Y?&#147;&#173;           > 40 59 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AD933F4B50, 16 bytes long.
 Data: < Y?&#147;&#173;           > 18 59 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AD933F5190, 16 bytes long.
 Data: <&#240;X?&#147;&#173;           > F0 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AD933F52D0, 16 bytes long.
 Data: <&#200;X?&#147;&#173;           > C8 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AD933F50A0, 16 bytes long.
 Data: <&#160;X?&#147;&#173;           > A0 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AD933F5280, 16 bytes long.
 Data: <P >&#147;&#173;           > 50 0E 3E 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AD933E0E50, 40 bytes long.
 Data: < R?&#147;&#173;   p&#168;!&#149;&#173;   > 80 52 3F 93 AD 02 00 00 70 A8 21 95 AD 02 00 00 
{258} normal block at 0x000002AD933F4740, 16 bytes long.
 Data: < X?&#147;&#173;           > 80 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AD933F5050, 16 bytes long.
 Data: <XX?&#147;&#173;           > 58 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AD933F0C50, 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 0x000002AD933F5000, 16 bytes long.
 Data: <0X?&#147;&#173;           > 30 58 3F 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AD933F5830, 992 bytes long.
 Data: < P?&#147;&#173;   P ?&#147;&#173;   > 00 50 3F 93 AD 02 00 00 50 0C 3F 93 AD 02 00 00 
{90} normal block at 0x000002AD933EFFF0, 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 0x000002AD933ED5F0, 16 bytes long.
 Data: < &#208;=&#147;&#173;           > 80 D0 3D 93 AD 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002AD933DD080, 40 bytes long.
 Data: <&#240;&#213;>&#147;&#173;   &#240;&#255;>&#147;&#173;   > F0 D5 3E 93 AD 02 00 00 F0 FF 3E 93 AD 02 00 00 
{67} normal block at 0x000002AD933ED2D0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AD933ED3C0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AD933ED550, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AD933ED460, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AD933ECEC0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AD933ED0A0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AD933ED1E0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AD933ECF60, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AD933ECD30, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AD933ED000, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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