Task 38582326

Name PFKFB3_A12_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2222_0
Workunit 31546652
Created 13 Dec 2025, 1:53:33 UTC
Sent 13 Dec 2025, 1:53:37 UTC
Report deadline 18 Dec 2025, 1:53:37 UTC
Received 13 Dec 2025, 13:51:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 3 hours 55 min 45 sec
CPU time 3 hours 55 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 809.01 MB
Peak swap size 10.06 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:57:10 (26840): wrapper (7.9.26016): starting
03:57:10 (26840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
03:57:12 (26840): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:57:12 (26840): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:47:52 (26840): C:/Windows/system32/cmd.exe exited; CPU time 14145.187500
07:47:52 (26840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 310307071 bytes.
Dumping objects ->
{3835285} normal block at 0x0000020BACE3A5D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000020BACE3A100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000020BACE3A3A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000020BACE3A2C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000020BACE3AFE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000020BAEB98A10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000020BAEBAFDA0, 102 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) : {3835196} normal block at 0x0000020BACE0E8A0, 8 bytes long.
 Data: <  ;&#173;    > 00 00 3B AD 0B 02 00 00 
{3834577} normal block at 0x0000020BAEBB05E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000020BACE0E580, 8 bytes long.
 Data: <`S&#191;&#174;    > 60 53 BF AE 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020BACE014B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020BACE02880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000020BACE17600, 16 bytes long.
 Data: <8 &#225;&#172;            > 38 7F E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020BACE17010, 16 bytes long.
 Data: <  &#225;&#172;            > 10 7F E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020BACE116D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000020BACE175B0, 16 bytes long.
 Data: <&#232;~&#225;&#172;            > E8 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020BACE16E80, 16 bytes long.
 Data: <&#192;~&#225;&#172;            > C0 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020BACE179C0, 16 bytes long.
 Data: < ~&#225;&#172;            > 98 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BACE17510, 16 bytes long.
 Data: <p~&#225;&#172;            > 70 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020BACE13360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000020BACE17420, 16 bytes long.
 Data: <(&#198;&#223;&#172;            > 28 C6 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BACE11490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000020BACE17B00, 16 bytes long.
 Data: < &#198;&#223;&#172;            > 00 C6 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BACE17920, 16 bytes long.
 Data: <&#216;&#197;&#223;&#172;            > D8 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BACE17560, 16 bytes long.
 Data: <&#176;&#197;&#223;&#172;            > B0 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BACE17A60, 16 bytes long.
 Data: < &#197;&#223;&#172;            > 88 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BACE178D0, 16 bytes long.
 Data: <`&#197;&#223;&#172;            > 60 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BACE173D0, 16 bytes long.
 Data: <8&#197;&#223;&#172;            > 38 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020BACE11670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000020BACE177E0, 16 bytes long.
 Data: < &#197;&#223;&#172;            > 10 C5 DF AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BACDFC510, 320 bytes long.
 Data: <&#224;w&#225;&#172;    p &#225;&#172;    > E0 77 E1 AC 0B 02 00 00 70 16 E1 AC 0B 02 00 00 
{283} normal block at 0x0000020BACE16F70, 16 bytes long.
 Data: <P~&#225;&#172;            > 50 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BACE176F0, 16 bytes long.
 Data: <(~&#225;&#172;            > 28 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BACE10E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000020BACE17830, 16 bytes long.
 Data: < ~&#225;&#172;            > 00 7E E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BACE113D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000020BACE17330, 16 bytes long.
 Data: <H}&#225;&#172;            > 48 7D E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BACE17AB0, 16 bytes long.
 Data: < }&#225;&#172;            > 20 7D E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BACE17BA0, 16 bytes long.
 Data: <&#248;|&#225;&#172;            > F8 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BACE17970, 16 bytes long.
 Data: <&#208;|&#225;&#172;            > D0 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BACE16D90, 16 bytes long.
 Data: <&#168;|&#225;&#172;            > A8 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020BACE17A10, 16 bytes long.
 Data: < |&#225;&#172;            > 80 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BACE17B50, 16 bytes long.
 Data: < 2&#225;&#172;            > 10 32 E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BACE13210, 40 bytes long.
 Data: <P{&#225;&#172;     &#138;&#185;&#174;    > 50 7B E1 AC 0B 02 00 00 10 8A B9 AE 0B 02 00 00 
{269} normal block at 0x0000020BACE16F20, 16 bytes long.
 Data: <`|&#225;&#172;            > 60 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BACE16FC0, 16 bytes long.
 Data: <8|&#225;&#172;            > 38 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BACE11310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000020BACE17150, 16 bytes long.
 Data: < |&#225;&#172;            > 10 7C E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BACE17C10, 992 bytes long.
 Data: <Pq&#225;&#172;      &#225;&#172;    > 50 71 E1 AC 0B 02 00 00 10 13 E1 AC 0B 02 00 00 
{101} normal block at 0x0000020BACE10830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000020BACE0E6C0, 16 bytes long.
 Data: <01&#225;&#172;            > 30 31 E1 AC 0B 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000020BACE13130, 40 bytes long.
 Data: <&#192;&#230;&#224;&#172;    0 &#225;&#172;    > C0 E6 E0 AC 0B 02 00 00 30 08 E1 AC 0B 02 00 00 
{78} normal block at 0x0000020BACE0EB70, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020BACE0E800, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020BACE0E4E0, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020BACE0EF30, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020BACE0EE90, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020BACE0E5D0, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020BACE0F070, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020BACE0E7B0, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BACE0E530, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020BACE0F160, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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