Task 38611851

Name MCL1_A09_A40_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND0923_0
Workunit 31564525
Created 16 Apr 2026, 0:02:02 UTC
Sent 16 Apr 2026, 0:02:10 UTC
Report deadline 21 Apr 2026, 0:02:10 UTC
Received 16 Apr 2026, 3:20:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 3 hours 13 min 18 sec
CPU time 2 hours 56 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.65 MB
Peak swap size 6.51 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:07:52 (10688): wrapper (7.9.26016): starting
01:07:52 (10688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
01:07:53 (10688): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:07:53 (10688): 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
04:19:43 (10688): C:/Windows/system32/cmd.exe exited; CPU time 10586.765625
04:19:43 (10688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 167711141 bytes.
Dumping objects ->
{3835306} normal block at 0x000001868B2831A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000186896347D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000018689634760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000018689634A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000018689634840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001868B1F7480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001868B20DEA0, 102 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) : {3835217} normal block at 0x000001868962D8B0, 8 bytes long.
 Data: <  &#170;&#137;&#134;   > 00 00 AA 89 86 01 00 00 
{3834571} normal block at 0x000001868B20E000, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001868962DD60, 8 bytes long.
 Data: <&#208;&#213;a&#137;&#134;   > D0 D5 61 89 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018689620710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018689622380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018689635C50, 16 bytes long.
 Data: < dc&#137;&#134;           > 98 64 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018689635AC0, 16 bytes long.
 Data: <pdc&#137;&#134;           > 70 64 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018689630BA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018689635D40, 16 bytes long.
 Data: <Hdc&#137;&#134;           > 48 64 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018689635FC0, 16 bytes long.
 Data: < dc&#137;&#134;           > 20 64 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186896356B0, 16 bytes long.
 Data: <&#248;cc&#137;&#134;           > F8 63 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018689635660, 16 bytes long.
 Data: <&#208;cc&#137;&#134;           > D0 63 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186896346F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000186896359D0, 16 bytes long.
 Data: <&#184;&#252;a&#137;&#134;           > B8 FC 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000186896313E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018689635840, 16 bytes long.
 Data: < &#252;a&#137;&#134;           > 90 FC 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186896355C0, 16 bytes long.
 Data: <h&#252;a&#137;&#134;           > 68 FC 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018689635570, 16 bytes long.
 Data: <@&#252;a&#137;&#134;           > 40 FC 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018689635980, 16 bytes long.
 Data: < &#252;a&#137;&#134;           > 18 FC 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018689635480, 16 bytes long.
 Data: <&#240;&#251;a&#137;&#134;           > F0 FB 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018689635C00, 16 bytes long.
 Data: <&#200;&#251;a&#137;&#134;           > C8 FB 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018689631020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018689635610, 16 bytes long.
 Data: <&#160;&#251;a&#137;&#134;           > A0 FB 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001868961FBA0, 320 bytes long.
 Data: < Vc&#137;&#134;     c&#137;&#134;   > 10 56 63 89 86 01 00 00 20 10 63 89 86 01 00 00 
{274} normal block at 0x0000018689635520, 16 bytes long.
 Data: <&#176;cc&#137;&#134;           > B0 63 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018689635CA0, 16 bytes long.
 Data: < cc&#137;&#134;           > 88 63 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018689630900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018689635F70, 16 bytes long.
 Data: <`cc&#137;&#134;           > 60 63 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186896305A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018689635A20, 16 bytes long.
 Data: <&#168;bc&#137;&#134;           > A8 62 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018689636010, 16 bytes long.
 Data: < bc&#137;&#134;           > 80 62 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018689635430, 16 bytes long.
 Data: <Xbc&#137;&#134;           > 58 62 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018689635890, 16 bytes long.
 Data: <0bc&#137;&#134;           > 30 62 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018689635F20, 16 bytes long.
 Data: < bc&#137;&#134;           > 08 62 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018689635B60, 16 bytes long.
 Data: <&#224;ac&#137;&#134;           > E0 61 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018689635A70, 16 bytes long.
 Data: < Jc&#137;&#134;           > 00 4A 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018689634A00, 40 bytes long.
 Data: <pZc&#137;&#134;    t &#139;&#134;   > 70 5A 63 89 86 01 00 00 80 74 1F 8B 86 01 00 00 
{260} normal block at 0x0000018689635E80, 16 bytes long.
 Data: <&#192;ac&#137;&#134;           > C0 61 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018689635DE0, 16 bytes long.
 Data: < ac&#137;&#134;           > 98 61 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018689631260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018689635E30, 16 bytes long.
 Data: <pac&#137;&#134;           > 70 61 63 89 86 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018689636170, 992 bytes long.
 Data: <0^c&#137;&#134;   ` c&#137;&#134;   > 30 5E 63 89 86 01 00 00 60 12 63 89 86 01 00 00 
{92} normal block at 0x0000018689631200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001868962D630, 16 bytes long.
 Data: <0&#209;a&#137;&#134;           > 30 D1 61 89 86 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001868961D130, 40 bytes long.
 Data: <0&#214;b&#137;&#134;     c&#137;&#134;   > 30 D6 62 89 86 01 00 00 00 12 63 89 86 01 00 00 
{69} normal block at 0x000001868962DA90, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001868962D180, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001868962D130, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001868962CF00, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001868962D810, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001868962D7C0, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001868962D3B0, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001868962D9A0, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001868962D860, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001868962DBD0, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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