Task 38620302

Name p38_2_A18_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND4886_0
Workunit 31571547
Created 19 Apr 2026, 7:39:57 UTC
Sent 19 Apr 2026, 7:40:04 UTC
Report deadline 24 Apr 2026, 7:40:04 UTC
Received 19 Apr 2026, 14:19:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 6 hours 39 min 14 sec
CPU time 6 hours 39 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.19 MB
Peak swap size 6.83 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:41:26 (2260): wrapper (7.9.26016): starting
09:41:26 (2260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
09:41:28 (2260): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:41:28 (2260): 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
16:19:01 (2260): C:/Windows/system32/cmd.exe exited; CPU time 23954.171875
16:19:01 (2260): 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: 290409933 bytes.
Dumping objects ->
{3835364} normal block at 0x00000215FE0B2170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x00000215FC1A6240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x00000215FC1A6160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x00000215FC1A60F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000215FC1A6080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x00000215FE04CD20, 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) : {3835276} normal block at 0x00000215FC19E3F0, 8 bytes long.
 Data: <  ~&#252;    > 00 00 7E FC 15 02 00 00 
{3833961} normal block at 0x00000215FC19EB20, 8 bytes long.
 Data: <&#240;&#234;}&#252;    > F0 EA 7D FC 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000215FC191590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000215FC192900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000215FC1A6BD0, 16 bytes long.
 Data: <&#184;y &#252;            > B8 79 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215FC1A72B0, 16 bytes long.
 Data: < y &#252;            > 90 79 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215FC1A0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000215FC1A6860, 16 bytes long.
 Data: <hy &#252;            > 68 79 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000215FC1A67C0, 16 bytes long.
 Data: <@y &#252;            > 40 79 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000215FC1A6B80, 16 bytes long.
 Data: < y &#252;            > 18 79 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000215FC1A6D10, 16 bytes long.
 Data: <&#240;x &#252;            > F0 78 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215FC1A65C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000215FC1A6EF0, 16 bytes long.
 Data: < &#248; &#252;            > 98 F8 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215FC1A1040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000215FC1A6A40, 16 bytes long.
 Data: <p&#248; &#252;            > 70 F8 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215FC1A6FE0, 16 bytes long.
 Data: <H&#248; &#252;            > 48 F8 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215FC1A7620, 16 bytes long.
 Data: < &#248; &#252;            > 20 F8 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215FC1A6B30, 16 bytes long.
 Data: <&#248;&#247; &#252;            > F8 F7 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215FC1A6770, 16 bytes long.
 Data: <&#208;&#247; &#252;            > D0 F7 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215FC1A7580, 16 bytes long.
 Data: <&#168;&#247; &#252;            > A8 F7 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215FC1A06E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000215FC1A6CC0, 16 bytes long.
 Data: < &#247; &#252;            > 80 F7 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215FC18F780, 320 bytes long.
 Data: <&#192;l &#252;    &#224;  &#252;    > C0 6C 1A FC 15 02 00 00 E0 06 1A FC 15 02 00 00 
{276} normal block at 0x00000215FC1A7030, 16 bytes long.
 Data: <&#208;x &#252;            > D0 78 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215FC1A7530, 16 bytes long.
 Data: <&#168;x &#252;            > A8 78 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215FC1A1340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000215FC1A74E0, 16 bytes long.
 Data: < x &#252;            > 80 78 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215FC1A0AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000215FC1A6E50, 16 bytes long.
 Data: <&#200;w &#252;            > C8 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215FC1A7490, 16 bytes long.
 Data: <&#160;w &#252;            > A0 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215FC1A6EA0, 16 bytes long.
 Data: <xw &#252;            > 78 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215FC1A6AE0, 16 bytes long.
 Data: <Pw &#252;            > 50 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215FC1A7440, 16 bytes long.
 Data: <(w &#252;            > 28 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215FC1A7210, 16 bytes long.
 Data: < w &#252;            > 00 77 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215FC1A7170, 16 bytes long.
 Data: <pd &#252;            > 70 64 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215FC1A6470, 40 bytes long.
 Data: <pq &#252;     &#205; &#254;    > 70 71 1A FC 15 02 00 00 20 CD 04 FE 15 02 00 00 
{262} normal block at 0x00000215FC1A6810, 16 bytes long.
 Data: <&#224;v &#252;            > E0 76 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000215FC1A75D0, 16 bytes long.
 Data: <&#184;v &#252;            > B8 76 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215FC1A10A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000215FC1A71C0, 16 bytes long.
 Data: < v &#252;            > 90 76 1A FC 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000215FC1A7690, 992 bytes long.
 Data: <&#192;q &#252;    &#160;  &#252;    > C0 71 1A FC 15 02 00 00 A0 10 1A FC 15 02 00 00 
{94} normal block at 0x00000215FC1A1580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000215FC19E030, 16 bytes long.
 Data: < &#212; &#252;            > 80 D4 18 FC 15 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000215FC18D480, 40 bytes long.
 Data: <0&#224; &#252;       &#252;    > 30 E0 19 FC 15 02 00 00 80 15 1A FC 15 02 00 00 
{71} normal block at 0x00000215FC19E4E0, 16 bytes long.
 Data: < &#234;&#226;&#230;&#247;           > 80 EA E2 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000215FC19E210, 16 bytes long.
 Data: <@&#233;&#226;&#230;&#247;           > 40 E9 E2 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000215FC19ECB0, 16 bytes long.
 Data: <&#248;W&#223;&#230;&#247;           > F8 57 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000215FC19E120, 16 bytes long.
 Data: <&#216;W&#223;&#230;&#247;           > D8 57 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000215FC19E940, 16 bytes long.
 Data: <P &#223;&#230;&#247;           > 50 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000215FC19E580, 16 bytes long.
 Data: <0 &#223;&#230;&#247;           > 30 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000215FC19EA30, 16 bytes long.
 Data: <&#224; &#223;&#230;&#247;           > E0 02 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000215FC19DF90, 16 bytes long.
 Data: <  &#223;&#230;&#247;           > 10 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000215FC19E8F0, 16 bytes long.
 Data: <p &#223;&#230;&#247;           > 70 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000215FC19E530, 16 bytes long.
 Data: < &#192;&#221;&#230;&#247;           > 18 C0 DD E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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