Task 38620531

Name p38_2_A16_A02_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND9717_0
Workunit 31571680
Created 19 Apr 2026, 9:26:31 UTC
Sent 19 Apr 2026, 9:26:33 UTC
Report deadline 24 Apr 2026, 9:26:33 UTC
Received 19 Apr 2026, 13:47:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 4 hours 21 min 12 sec
CPU time 4 hours 26 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.13 MB
Peak swap size 6.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:27:42 (26876): wrapper (7.9.26016): starting
05:27:42 (26876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
05:27:43 (26876): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:27:43 (26876): 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
09:47:20 (26876): C:/Windows/system32/cmd.exe exited; CPU time 15976.421875
09:47:20 (26876): 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: 252836703 bytes.
Dumping objects ->
{3835190} normal block at 0x000001BD4F1AB240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001BD4F1AABB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001BD4F1AB010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001BD4F1AB710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001BD4F1AB470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001BD50CA7D40, 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) : {3835102} normal block at 0x000001BD4F17DD80, 8 bytes long.
 Data: <  &#168;P&#189;   > 00 00 A8 50 BD 01 00 00 
{3833963} normal block at 0x000001BD4F17DFB0, 8 bytes long.
 Data: < &#216; O&#189;   > 20 D8 16 4F BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BD4F170AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BD4F171980, 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 0x000001BD4F187D30, 16 bytes long.
 Data: <   O&#189;           > 98 88 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BD4F187DD0, 16 bytes long.
 Data: <p  O&#189;           > 70 88 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BD4F17F7A0, 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 0x000001BD4F187CE0, 16 bytes long.
 Data: <H  O&#189;           > 48 88 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD4F1883C0, 16 bytes long.
 Data: <   O&#189;           > 20 88 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD4F188280, 16 bytes long.
 Data: <&#248;&#135; O&#189;           > F8 87 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD4F187BF0, 16 bytes long.
 Data: <&#208;&#135; O&#189;           > D0 87 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BD4F181470, 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 0x000001BD4F187AB0, 16 bytes long.
 Data: <X&#243; O&#189;           > 58 F3 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD4F17FAA0, 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 0x000001BD4F187C90, 16 bytes long.
 Data: <0&#243; O&#189;           > 30 F3 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD4F187BA0, 16 bytes long.
 Data: < &#243; O&#189;           > 08 F3 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD4F187E70, 16 bytes long.
 Data: <&#224;&#242; O&#189;           > E0 F2 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD4F1876A0, 16 bytes long.
 Data: <&#184;&#242; O&#189;           > B8 F2 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD4F187B00, 16 bytes long.
 Data: < &#242; O&#189;           > 90 F2 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD4F187970, 16 bytes long.
 Data: <h&#242; O&#189;           > 68 F2 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD4F180220, 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 0x000001BD4F187A60, 16 bytes long.
 Data: <@&#242; O&#189;           > 40 F2 16 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD4F16F240, 320 bytes long.
 Data: <`z O&#189;      O&#189;   > 60 7A 18 4F BD 01 00 00 20 02 18 4F BD 01 00 00 
{277} normal block at 0x000001BD4F187F10, 16 bytes long.
 Data: <&#176;&#135; O&#189;           > B0 87 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD4F187C40, 16 bytes long.
 Data: < &#135; O&#189;           > 88 87 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BD4F17F440, 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 0x000001BD4F187650, 16 bytes long.
 Data: <`&#135; O&#189;           > 60 87 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD4F1801C0, 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 0x000001BD4F188460, 16 bytes long.
 Data: <&#168;&#134; O&#189;           > A8 86 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD4F187B50, 16 bytes long.
 Data: < &#134; O&#189;           > 80 86 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BD4F1880F0, 16 bytes long.
 Data: <X&#134; O&#189;           > 58 86 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD4F187FB0, 16 bytes long.
 Data: <0&#134; O&#189;           > 30 86 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD4F187740, 16 bytes long.
 Data: < &#134; O&#189;           > 08 86 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BD4F187A10, 16 bytes long.
 Data: <&#224;&#133; O&#189;           > E0 85 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD4F187600, 16 bytes long.
 Data: <0  O&#189;           > 30 0F 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BD4F180F30, 40 bytes long.
 Data: < v O&#189;   @}&#202;P&#189;   > 00 76 18 4F BD 01 00 00 40 7D CA 50 BD 01 00 00 
{263} normal block at 0x000001BD4F187920, 16 bytes long.
 Data: <&#192;&#133; O&#189;           > C0 85 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD4F187EC0, 16 bytes long.
 Data: < &#133; O&#189;           > 98 85 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BD4F180100, 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 0x000001BD4F1877E0, 16 bytes long.
 Data: <p&#133; O&#189;           > 70 85 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BD4F188570, 992 bytes long.
 Data: <&#224;w O&#189;      O&#189;   > E0 77 18 4F BD 01 00 00 00 01 18 4F BD 01 00 00 
{95} normal block at 0x000001BD4F17F800, 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 0x000001BD4F17D470, 16 bytes long.
 Data: <   O&#189;           > 00 14 18 4F BD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BD4F181400, 40 bytes long.
 Data: <p&#212; O&#189;    &#248; O&#189;   > 70 D4 17 4F BD 01 00 00 00 F8 17 4F BD 01 00 00 
{72} normal block at 0x000001BD4F17D1A0, 16 bytes long.
 Data: < &#234; &#132;&#247;           > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BD4F17DEC0, 16 bytes long.
 Data: <@&#233; &#132;&#247;           > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BD4F17D5B0, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BD4F17DCE0, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BD4F17D2E0, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD4F17DF60, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD4F17D420, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD4F17D3D0, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD4F17D9C0, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BD4F17D970, 16 bytes long.
 Data: < &#192; &#132;&#247;           > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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