Task 38626725

Name MCL1_RE_A42_A22_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND6445_0
Workunit 31576804
Created 24 Apr 2026, 9:28:41 UTC
Sent 24 Apr 2026, 9:29:41 UTC
Report deadline 29 Apr 2026, 9:29:41 UTC
Received 24 Apr 2026, 12:18:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 2 hours 27 min 56 sec
CPU time 2 hours 24 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.54 MB
Peak swap size 5.07 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:38:41 (35004): wrapper (7.9.26016): starting
03:38:41 (35004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
03:38:42 (35004): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:38:42 (35004): 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
06:05:36 (35004): C:/Windows/system32/cmd.exe exited; CPU time 8643.234375
06:05:36 (35004): 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: 168443931 bytes.
Dumping objects ->
{3835315} normal block at 0x000001B6105F0900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001B60E9E5050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001B60E9E56E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x000001B60E9E4FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001B60E9E5670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x000001B610664090, 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) : {3835227} normal block at 0x000001B60E9DDF90, 8 bytes long.
 Data: <  &#225; &#182;   > 00 00 E1 0E B6 01 00 00 
{3833963} normal block at 0x000001B60E9DE1C0, 8 bytes long.
 Data: <&#160;&#217;&#156; &#182;   > A0 D9 9C 0E B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B60E9D0FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B60E9D2330, 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 0x000001B60E9E5C90, 16 bytes long.
 Data: <&#216;n&#158; &#182;           > D8 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B60E9E6460, 16 bytes long.
 Data: <&#176;n&#158; &#182;           > B0 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B60E9E0710, 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 0x000001B60E9E6730, 16 bytes long.
 Data: < n&#158; &#182;           > 88 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B60E9E6640, 16 bytes long.
 Data: <`n&#158; &#182;           > 60 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B60E9E62D0, 16 bytes long.
 Data: <8n&#158; &#182;           > 38 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B60E9E6190, 16 bytes long.
 Data: < n&#158; &#182;           > 10 6E 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B60E9E5210, 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 0x000001B60E9E6AA0, 16 bytes long.
 Data: <&#168;&#252;&#156; &#182;           > A8 FC 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B60E9DF990, 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 0x000001B60E9E65A0, 16 bytes long.
 Data: < &#252;&#156; &#182;           > 80 FC 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B60E9E6410, 16 bytes long.
 Data: <X&#252;&#156; &#182;           > 58 FC 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B60E9E6230, 16 bytes long.
 Data: <0&#252;&#156; &#182;           > 30 FC 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B60E9E5EC0, 16 bytes long.
 Data: < &#252;&#156; &#182;           > 08 FC 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B60E9E5D80, 16 bytes long.
 Data: <&#224;&#251;&#156; &#182;           > E0 FB 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B60E9E66E0, 16 bytes long.
 Data: <&#184;&#251;&#156; &#182;           > B8 FB 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B60E9DFCF0, 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 0x000001B60E9E5E20, 16 bytes long.
 Data: < &#251;&#156; &#182;           > 90 FB 9C 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B60E9CFB90, 320 bytes long.
 Data: < ^&#158; &#182;   &#240;&#252;  &#182;   > 20 5E 9E 0E B6 01 00 00 F0 FC 9D 0E B6 01 00 00 
{277} normal block at 0x000001B60E9E6050, 16 bytes long.
 Data: <&#240;m&#158; &#182;           > F0 6D 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B60E9E67D0, 16 bytes long.
 Data: <&#200;m&#158; &#182;           > C8 6D 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B60E9DFC90, 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 0x000001B60E9E5DD0, 16 bytes long.
 Data: <&#160;m&#158; &#182;           > A0 6D 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B60E9E0050, 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 0x000001B60E9E5C40, 16 bytes long.
 Data: <&#232;l&#158; &#182;           > E8 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B60E9E65F0, 16 bytes long.
 Data: <&#192;l&#158; &#182;           > C0 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B60E9E6870, 16 bytes long.
 Data: < l&#158; &#182;           > 98 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B60E9E6690, 16 bytes long.
 Data: <pl&#158; &#182;           > 70 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B60E9E63C0, 16 bytes long.
 Data: <Hl&#158; &#182;           > 48 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B60E9E60F0, 16 bytes long.
 Data: < l&#158; &#182;           > 20 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B60E9E6B40, 16 bytes long.
 Data: <`S&#158; &#182;           > 60 53 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B60E9E5360, 40 bytes long.
 Data: <@k&#158; &#182;    @f &#182;   > 40 6B 9E 0E B6 01 00 00 90 40 66 10 B6 01 00 00 
{263} normal block at 0x000001B60E9E6320, 16 bytes long.
 Data: < l&#158; &#182;           > 00 6C 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B60E9E6820, 16 bytes long.
 Data: <&#216;k&#158; &#182;           > D8 6B 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B60E9E0470, 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 0x000001B60E9E60A0, 16 bytes long.
 Data: <&#176;k&#158; &#182;           > B0 6B 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B60E9E6BB0, 992 bytes long.
 Data: <&#160;`&#158; &#182;   p &#158; &#182;   > A0 60 9E 0E B6 01 00 00 70 04 9E 0E B6 01 00 00 
{95} normal block at 0x000001B60E9E04D0, 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 0x000001B60E9DE030, 16 bytes long.
 Data: <&#176; &#158; &#182;           > B0 10 9E 0E B6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B60E9E10B0, 40 bytes long.
 Data: <0&#224;  &#182;   &#208; &#158; &#182;   > 30 E0 9D 0E B6 01 00 00 D0 04 9E 0E B6 01 00 00 
{72} normal block at 0x000001B60E9DDD60, 16 bytes long.
 Data: < &#234;&#198;&#244;&#247;           > 80 EA C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B60E9DD950, 16 bytes long.
 Data: <@&#233;&#198;&#244;&#247;           > 40 E9 C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B60E9DDD10, 16 bytes long.
 Data: <&#248;W&#195;&#244;&#247;           > F8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B60E9DE170, 16 bytes long.
 Data: <&#216;W&#195;&#244;&#247;           > D8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B60E9DDF40, 16 bytes long.
 Data: <P &#195;&#244;&#247;           > 50 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B60E9DDA90, 16 bytes long.
 Data: <0 &#195;&#244;&#247;           > 30 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B60E9DD7C0, 16 bytes long.
 Data: <&#224; &#195;&#244;&#247;           > E0 02 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B60E9DDB80, 16 bytes long.
 Data: <  &#195;&#244;&#247;           > 10 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B60E9DDBD0, 16 bytes long.
 Data: <p &#195;&#244;&#247;           > 70 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B60E9DD900, 16 bytes long.
 Data: < &#192;&#193;&#244;&#247;           > 18 C0 C1 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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