Task 38618009

Name p38_2_A31_A11_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7661_0
Workunit 31569569
Created 18 Apr 2026, 9:09:03 UTC
Sent 18 Apr 2026, 9:09:08 UTC
Report deadline 23 Apr 2026, 9:09:08 UTC
Received 18 Apr 2026, 21:05:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 35 min 55 sec
CPU time 3 hours 34 min 22 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 665.84 MB
Peak swap size 5.41 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:52:34 (30200): wrapper (7.9.26016): starting
10:52:34 (30200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
10:52:36 (30200): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:52:36 (30200): 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
14:27:52 (30200): C:/Windows/system32/cmd.exe exited; CPU time 12862.796875
14:27:52 (30200): 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: 225732273 bytes.
Dumping objects ->
{3835315} normal block at 0x000002547FCE0900, 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 0x000002547E105050, 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 0x000002547E104FE0, 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 0x000002547E1056E0, 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 0x000002547E1053D0, 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 0x000002547FD56910, 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 0x000002547E0FE530, 8 bytes long.
 Data: <  	~T   > 00 00 09 7E 54 02 00 00 
{3833963} normal block at 0x000002547E0FD770, 8 bytes long.
 Data: <&#160;&#217; ~T   > A0 D9 0E 7E 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002547E0F15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002547E0F2210, 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 0x000002547E105CE0, 16 bytes long.
 Data: <&#216;n ~T           > D8 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002547E106550, 16 bytes long.
 Data: <&#176;n ~T           > B0 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002547E100710, 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 0x000002547E1064B0, 16 bytes long.
 Data: < n ~T           > 88 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002547E106B40, 16 bytes long.
 Data: <`n ~T           > 60 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002547E105C90, 16 bytes long.
 Data: <8n ~T           > 38 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002547E106AF0, 16 bytes long.
 Data: < n ~T           > 10 6E 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002547E105440, 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 0x000002547E106460, 16 bytes long.
 Data: <&#168;&#252; ~T           > A8 FC 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002547E100170, 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 0x000002547E105BF0, 16 bytes long.
 Data: < &#252; ~T           > 80 FC 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002547E106A00, 16 bytes long.
 Data: <X&#252; ~T           > 58 FC 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002547E106AA0, 16 bytes long.
 Data: <0&#252; ~T           > 30 FC 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002547E1069B0, 16 bytes long.
 Data: < &#252; ~T           > 08 FC 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002547E106410, 16 bytes long.
 Data: <&#224;&#251; ~T           > E0 FB 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002547E1063C0, 16 bytes long.
 Data: <&#184;&#251; ~T           > B8 FB 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002547E0FFE10, 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 0x000002547E1068C0, 16 bytes long.
 Data: < &#251; ~T           > 90 FB 0E 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002547E0EFB90, 320 bytes long.
 Data: <&#192;h ~T    &#254; ~T   > C0 68 10 7E 54 02 00 00 10 FE 0F 7E 54 02 00 00 
{277} normal block at 0x000002547E106320, 16 bytes long.
 Data: <&#240;m ~T           > F0 6D 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002547E106280, 16 bytes long.
 Data: <&#200;m ~T           > C8 6D 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002547E1000B0, 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 0x000002547E105E20, 16 bytes long.
 Data: <&#160;m ~T           > A0 6D 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002547E1004D0, 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 0x000002547E106500, 16 bytes long.
 Data: <&#232;l ~T           > E8 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002547E106230, 16 bytes long.
 Data: <&#192;l ~T           > C0 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002547E1062D0, 16 bytes long.
 Data: < l ~T           > 98 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002547E1061E0, 16 bytes long.
 Data: <pl ~T           > 70 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002547E106190, 16 bytes long.
 Data: <Hl ~T           > 48 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002547E105C40, 16 bytes long.
 Data: < l ~T           > 20 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002547E105EC0, 16 bytes long.
 Data: <0Q ~T           > 30 51 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002547E105130, 40 bytes long.
 Data: <&#192;^ ~T    i&#213; T   > C0 5E 10 7E 54 02 00 00 10 69 D5 7F 54 02 00 00 
{263} normal block at 0x000002547E106140, 16 bytes long.
 Data: < l ~T           > 00 6C 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002547E106960, 16 bytes long.
 Data: <&#216;k ~T           > D8 6B 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002547E100770, 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 0x000002547E106870, 16 bytes long.
 Data: <&#176;k ~T           > B0 6B 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002547E106BB0, 992 bytes long.
 Data: <ph ~T   p  ~T   > 70 68 10 7E 54 02 00 00 70 07 10 7E 54 02 00 00 
{95} normal block at 0x000002547E1005F0, 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 0x000002547E0FD7C0, 16 bytes long.
 Data: <&#176;  ~T           > B0 10 10 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002547E1010B0, 40 bytes long.
 Data: <&#192;&#215; ~T   &#240;  ~T   > C0 D7 0F 7E 54 02 00 00 F0 05 10 7E 54 02 00 00 
{72} normal block at 0x000002547E0FE170, 16 bytes long.
 Data: < &#234;2 &#246;           > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002547E0FD9A0, 16 bytes long.
 Data: <@&#233;2 &#246;           > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002547E0FE030, 16 bytes long.
 Data: <&#248;W/ &#246;           > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002547E0FE4E0, 16 bytes long.
 Data: <&#216;W/ &#246;           > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002547E0FD950, 16 bytes long.
 Data: <P / &#246;           > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002547E0FD6D0, 16 bytes long.
 Data: <0 / &#246;           > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002547E0FE490, 16 bytes long.
 Data: <&#224; / &#246;           > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002547E0FDE00, 16 bytes long.
 Data: <  / &#246;           > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002547E0FDB30, 16 bytes long.
 Data: <p / &#246;           > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002547E0FE120, 16 bytes long.
 Data: < &#192;- &#246;           > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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