Task 38621822

Name p38_2_A04_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8984_0
Workunit 31572667
Created 20 Apr 2026, 11:36:21 UTC
Sent 20 Apr 2026, 11:36:26 UTC
Report deadline 25 Apr 2026, 11:36:26 UTC
Received 21 Apr 2026, 3:35:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 5 hours 4 min 33 sec
CPU time 5 hours 4 min 10 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 635.23 MB
Peak swap size 10.02 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:30:54 (13432): wrapper (7.9.26016): starting
00:30:54 (13432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
00:31:00 (13432): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:31:00 (13432): 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
05:34:23 (13432): C:/Windows/system32/cmd.exe exited; CPU time 18250.593750
05:34:23 (13432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 382425659 bytes.
Dumping objects ->
{3835685} normal block at 0x000001E4BB7B1B70, 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 0x000001E4BB7B1A90, 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 0x000001E4B9B26710, 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 0x000001E4B9B268D0, 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 0x000001E4B9B26550, 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 0x000001E4BB826BB0, 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 0x000001E4B9B7E880, 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 0x000001E4B9B1E940, 8 bytes long.
 Data: <  &#170;&#185;&#228;   > 00 00 AA B9 E4 01 00 00 
{3834756} normal block at 0x000001E4B9B7FD80, 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 0x000001E4B9B1E7B0, 8 bytes long.
 Data: < &#229;&#176;&#185;&#228;   > 90 E5 B0 B9 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E4B9B124C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E4B9B129E0, 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 0x000001E4B9B274C0, 16 bytes long.
 Data: <&#248;&#130;&#178;&#185;&#228;           > F8 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4B9B27AB0, 16 bytes long.
 Data: <&#208;&#130;&#178;&#185;&#228;           > D0 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4B9B209B0, 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 0x000001E4B9B27A60, 16 bytes long.
 Data: <&#168;&#130;&#178;&#185;&#228;           > A8 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4B9B27420, 16 bytes long.
 Data: < &#130;&#178;&#185;&#228;           > 80 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4B9B27EC0, 16 bytes long.
 Data: <X&#130;&#178;&#185;&#228;           > 58 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4B9B273D0, 16 bytes long.
 Data: <0&#130;&#178;&#185;&#228;           > 30 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4B9B267F0, 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 0x000001E4B9B27E70, 16 bytes long.
 Data: <&#168; &#177;&#185;&#228;           > A8 0C B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4B9B20CB0, 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 0x000001E4B9B27830, 16 bytes long.
 Data: <  &#177;&#185;&#228;           > 80 0C B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4B9B27E20, 16 bytes long.
 Data: <X &#177;&#185;&#228;           > 58 0C B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4B9B27DD0, 16 bytes long.
 Data: <0 &#177;&#185;&#228;           > 30 0C B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4B9B27650, 16 bytes long.
 Data: <  &#177;&#185;&#228;           > 08 0C B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4B9B277E0, 16 bytes long.
 Data: <&#224; &#177;&#185;&#228;           > E0 0B B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4B9B27380, 16 bytes long.
 Data: <&#184; &#177;&#185;&#228;           > B8 0B B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4B9B21610, 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 0x000001E4B9B27D80, 16 bytes long.
 Data: <  &#177;&#185;&#228;           > 90 0B B1 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4B9B10B90, 320 bytes long.
 Data: < }&#178;&#185;&#228;     &#178;&#185;&#228;   > 80 7D B2 B9 E4 01 00 00 10 16 B2 B9 E4 01 00 00 
{274} normal block at 0x000001E4B9B27740, 16 bytes long.
 Data: < &#130;&#178;&#185;&#228;           > 10 82 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E4B9B272E0, 16 bytes long.
 Data: <&#232; &#178;&#185;&#228;           > E8 81 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4B9B21310, 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 0x000001E4B9B27D30, 16 bytes long.
 Data: <&#192; &#178;&#185;&#228;           > C0 81 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4B9B21250, 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 0x000001E4B9B27F10, 16 bytes long.
 Data: <  &#178;&#185;&#228;           > 08 81 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4B9B271F0, 16 bytes long.
 Data: <&#224; &#178;&#185;&#228;           > E0 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4B9B27790, 16 bytes long.
 Data: <&#184; &#178;&#185;&#228;           > B8 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4B9B27330, 16 bytes long.
 Data: <  &#178;&#185;&#228;           > 90 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4B9B279C0, 16 bytes long.
 Data: <h &#178;&#185;&#228;           > 68 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4B9B27100, 16 bytes long.
 Data: <@ &#178;&#185;&#228;           > 40 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4B9B27970, 16 bytes long.
 Data: <0f&#178;&#185;&#228;           > 30 66 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4B9B26630, 40 bytes long.
 Data: <py&#178;&#185;&#228;   &#176;k&#130;&#187;&#228;   > 70 79 B2 B9 E4 01 00 00 B0 6B 82 BB E4 01 00 00 
{260} normal block at 0x000001E4B9B27470, 16 bytes long.
 Data: <  &#178;&#185;&#228;           > 20 80 B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4B9B276A0, 16 bytes long.
 Data: <&#248; &#178;&#185;&#228;           > F8 7F B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4B9B21190, 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 0x000001E4B9B27560, 16 bytes long.
 Data: <&#208; &#178;&#185;&#228;           > D0 7F B2 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E4B9B27FD0, 992 bytes long.
 Data: <`u&#178;&#185;&#228;     &#178;&#185;&#228;   > 60 75 B2 B9 E4 01 00 00 90 11 B2 B9 E4 01 00 00 
{92} normal block at 0x000001E4B9B20E90, 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 0x000001E4B9B1E4E0, 16 bytes long.
 Data: < &#243;&#176;&#185;&#228;           > 10 F3 B0 B9 E4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E4B9B0F310, 40 bytes long.
 Data: <&#224;&#228;&#177;&#185;&#228;     &#178;&#185;&#228;   > E0 E4 B1 B9 E4 01 00 00 90 0E B2 B9 E4 01 00 00 
{69} normal block at 0x000001E4B9B1E760, 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 0x000001E4B9B1F2F0, 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 0x000001E4B9B1F1B0, 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 0x000001E4B9B1EB70, 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 0x000001E4B9B1E710, 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 0x000001E4B9B1EEE0, 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 0x000001E4B9B1F160, 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 0x000001E4B9B1EE40, 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 0x000001E4B9B1F430, 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 0x000001E4B9B1E6C0, 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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