Task 38623515

Name p38_A17_A08_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND7740_0
Workunit 31574115
Created 21 Apr 2026, 14:55:17 UTC
Sent 21 Apr 2026, 14:55:21 UTC
Report deadline 26 Apr 2026, 14:55:21 UTC
Received 22 Apr 2026, 3:02:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 5 hours 0 min 6 sec
CPU time 5 hours 0 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 596.51 MB
Peak swap size 10.01 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:02:59 (8712): wrapper (7.9.26016): starting
00:02:59 (8712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
00:03:00 (8712): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:03:00 (8712): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
05:01:32 (8712): C:/Windows/system32/cmd.exe exited; CPU time 18006.796875
05:01:32 (8712): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 367908999 bytes.
Dumping objects ->
{3835685} normal block at 0x000001F36B1411D0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000001F36B141240, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x000001F3694E6710, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x000001F3694E6630, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x000001F3694E66A0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x000001F36B1B85B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x000001F369540180, 195 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) : {3835596} normal block at 0x000001F3694DEDF0, 8 bytes long.
 Data: <  Gi&#243;   > 00 00 47 69 F3 01 00 00 
{3834756} normal block at 0x000001F36953F380, 195 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 0x000001F3694DE8A0, 8 bytes long.
 Data: < &#229;Li&#243;   > 90 E5 4C 69 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F3694D1AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3694D2E60, 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 0x000001F3694E7F60, 16 bytes long.
 Data: <&#248;&#130;Ni&#243;           > F8 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3694E7A10, 16 bytes long.
 Data: <&#208;&#130;Ni&#243;           > D0 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F3694E1130, 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 0x000001F3694E79C0, 16 bytes long.
 Data: <&#168;&#130;Ni&#243;           > A8 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F3694E7560, 16 bytes long.
 Data: < &#130;Ni&#243;           > 80 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3694E7A60, 16 bytes long.
 Data: <X&#130;Ni&#243;           > 58 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3694E7510, 16 bytes long.
 Data: <0&#130;Ni&#243;           > 30 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3694E67F0, 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 0x000001F3694E7240, 16 bytes long.
 Data: <&#168; Mi&#243;           > A8 0C 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3694E0F50, 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 0x000001F3694E7E20, 16 bytes long.
 Data: <  Mi&#243;           > 80 0C 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3694E7B50, 16 bytes long.
 Data: <X Mi&#243;           > 58 0C 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3694E7D30, 16 bytes long.
 Data: <0 Mi&#243;           > 30 0C 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F3694E78D0, 16 bytes long.
 Data: <  Mi&#243;           > 08 0C 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3694E74C0, 16 bytes long.
 Data: <&#224; Mi&#243;           > E0 0B 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3694E7CE0, 16 bytes long.
 Data: <&#184; Mi&#243;           > B8 0B 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F3694E08F0, 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 0x000001F3694E7650, 16 bytes long.
 Data: <  Mi&#243;           > 90 0B 4D 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3694D0B90, 320 bytes long.
 Data: <PvNi&#243;   &#240; Ni&#243;   > 50 76 4E 69 F3 01 00 00 F0 08 4E 69 F3 01 00 00 
{274} normal block at 0x000001F3694E7C90, 16 bytes long.
 Data: < &#130;Ni&#243;           > 10 82 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3694E7470, 16 bytes long.
 Data: <&#232; Ni&#243;           > E8 81 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3694E1010, 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 0x000001F3694E71F0, 16 bytes long.
 Data: <&#192; Ni&#243;           > C0 81 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3694E0950, 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 0x000001F3694E72E0, 16 bytes long.
 Data: <  Ni&#243;           > 08 81 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3694E7150, 16 bytes long.
 Data: <&#224; Ni&#243;           > E0 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3694E7DD0, 16 bytes long.
 Data: <&#184; Ni&#243;           > B8 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3694E73D0, 16 bytes long.
 Data: <  Ni&#243;           > 90 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F3694E7E70, 16 bytes long.
 Data: <h Ni&#243;           > 68 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3694E7880, 16 bytes long.
 Data: <@ Ni&#243;           > 40 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3694E7BF0, 16 bytes long.
 Data: < dNi&#243;           > 00 64 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F3694E6400, 40 bytes long.
 Data: <&#240;{Ni&#243;   &#176;&#133; k&#243;   > F0 7B 4E 69 F3 01 00 00 B0 85 1B 6B F3 01 00 00 
{260} normal block at 0x000001F3694E7C40, 16 bytes long.
 Data: <  Ni&#243;           > 20 80 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F3694E76F0, 16 bytes long.
 Data: <&#248; Ni&#243;           > F8 7F 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F3694E0CB0, 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 0x000001F3694E7D80, 16 bytes long.
 Data: <&#208; Ni&#243;           > D0 7F 4E 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F3694E7FD0, 992 bytes long.
 Data: < }Ni&#243;   &#176; Ni&#243;   > 80 7D 4E 69 F3 01 00 00 B0 0C 4E 69 F3 01 00 00 
{92} normal block at 0x000001F3694E0A10, 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 0x000001F3694DF200, 16 bytes long.
 Data: < &#243;Li&#243;           > 10 F3 4C 69 F3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F3694CF310, 40 bytes long.
 Data: < &#242;Mi&#243;     Ni&#243;   > 00 F2 4D 69 F3 01 00 00 10 0A 4E 69 F3 01 00 00 
{69} normal block at 0x000001F3694DE850, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3694DEF30, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3694DEBC0, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3694DF390, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F3694DF1B0, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F3694DEDA0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F3694DF110, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F3694DECB0, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F3694DF0C0, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F3694DE4E0, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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