Task 38623690

Name p38_2_A23_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND0155_0
Workunit 31574264
Created 21 Apr 2026, 20:01:39 UTC
Sent 21 Apr 2026, 20:01:45 UTC
Report deadline 26 Apr 2026, 20:01:45 UTC
Received 22 Apr 2026, 10:27:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 4 hours 56 min 9 sec
CPU time 4 hours 56 min 9 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 643.09 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>
07:31:34 (29016): wrapper (7.9.26016): starting
07:31:34 (29016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
07:31:36 (29016): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:31:36 (29016): 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
12:26:11 (29016): C:/Windows/system32/cmd.exe exited; CPU time 17769.562500
12:26:11 (29016): 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: 363598375 bytes.
Dumping objects ->
{3835685} normal block at 0x00000165178FEB40, 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 0x00000165178FE9F0, 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 0x0000016515C862B0, 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 0x0000016515C86320, 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 0x0000016515C868D0, 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 0x000001651794D530, 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 0x000001651795AC10, 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 0x0000016515C7F2A0, 8 bytes long.
 Data: <    e   > 00 00 05 16 65 01 00 00 
{3834756} normal block at 0x000001651795B410, 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 0x0000016515C7EF30, 8 bytes long.
 Data: <PU&#154; e   > 50 55 9A 17 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016515C71700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016515C72F80, 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 0x0000016515C871A0, 16 bytes long.
 Data: <&#248;&#130;&#200; e           > F8 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016515C87830, 16 bytes long.
 Data: <&#208;&#130;&#200; e           > D0 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016515C80E90, 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 0x0000016515C870B0, 16 bytes long.
 Data: <&#168;&#130;&#200; e           > A8 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016515C87BF0, 16 bytes long.
 Data: < &#130;&#200; e           > 80 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016515C877E0, 16 bytes long.
 Data: <X&#130;&#200; e           > 58 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016515C87650, 16 bytes long.
 Data: <0&#130;&#200; e           > 30 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016515C86400, 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 0x0000016515C87F60, 16 bytes long.
 Data: <&#168; &#199; e           > A8 0C C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016515C80B30, 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 0x0000016515C875B0, 16 bytes long.
 Data: <  &#199; e           > 80 0C C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016515C87420, 16 bytes long.
 Data: <X &#199; e           > 58 0C C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016515C87DD0, 16 bytes long.
 Data: <0 &#199; e           > 30 0C C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016515C87C90, 16 bytes long.
 Data: <  &#199; e           > 08 0C C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016515C87560, 16 bytes long.
 Data: <&#224; &#199; e           > E0 0B C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016515C87BA0, 16 bytes long.
 Data: <&#184; &#199; e           > B8 0B C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016515C81670, 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 0x0000016515C87240, 16 bytes long.
 Data: <  &#199; e           > 90 0B C7 15 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016515C70B90, 320 bytes long.
 Data: <@r&#200; e   p &#200; e   > 40 72 C8 15 65 01 00 00 70 16 C8 15 65 01 00 00 
{274} normal block at 0x0000016515C876A0, 16 bytes long.
 Data: < &#130;&#200; e           > 10 82 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016515C87790, 16 bytes long.
 Data: <&#232; &#200; e           > E8 81 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016515C81610, 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 0x0000016515C87B00, 16 bytes long.
 Data: <&#192; &#200; e           > C0 81 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016515C80F50, 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 0x0000016515C87A60, 16 bytes long.
 Data: <  &#200; e           > 08 81 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016515C87380, 16 bytes long.
 Data: <&#224; &#200; e           > E0 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016515C87330, 16 bytes long.
 Data: <&#184; &#200; e           > B8 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016515C87D80, 16 bytes long.
 Data: <  &#200; e           > 90 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016515C87150, 16 bytes long.
 Data: <h &#200; e           > 68 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016515C87A10, 16 bytes long.
 Data: <@ &#200; e           > 40 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016515C87510, 16 bytes long.
 Data: < g&#200; e           > 80 67 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016515C86780, 40 bytes long.
 Data: < u&#200; e   0&#213;&#148; e   > 10 75 C8 15 65 01 00 00 30 D5 94 17 65 01 00 00 
{260} normal block at 0x0000016515C87100, 16 bytes long.
 Data: <  &#200; e           > 20 80 C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016515C87AB0, 16 bytes long.
 Data: <&#248; &#200; e           > F8 7F C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016515C80DD0, 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 0x0000016515C87D30, 16 bytes long.
 Data: <&#208; &#200; e           > D0 7F C8 15 65 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016515C87FD0, 992 bytes long.
 Data: <0}&#200; e   &#208; &#200; e   > 30 7D C8 15 65 01 00 00 D0 0D C8 15 65 01 00 00 
{92} normal block at 0x0000016515C80A10, 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 0x0000016515C7F200, 16 bytes long.
 Data: < &#243;&#198; e           > 10 F3 C6 15 65 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000016515C6F310, 40 bytes long.
 Data: < &#242;&#199; e     &#200; e   > 00 F2 C7 15 65 01 00 00 10 0A C8 15 65 01 00 00 
{69} normal block at 0x0000016515C7EEE0, 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 0x0000016515C7F2F0, 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 0x0000016515C7E530, 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 0x0000016515C7E670, 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 0x0000016515C7F0C0, 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 0x0000016515C7E940, 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 0x0000016515C7EE90, 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 0x0000016515C7E8A0, 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 0x0000016515C7EA80, 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 0x0000016515C7F070, 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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