Task 38583743

Name PFKFB3_A27_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0495_1
Workunit 31547601
Created 14 Dec 2025, 15:09:11 UTC
Sent 14 Dec 2025, 15:09:15 UTC
Report deadline 19 Dec 2025, 15:09:15 UTC
Received 14 Dec 2025, 22:39:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 7 hours 19 min 12 sec
CPU time 7 hours 12 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.13 MB
Peak swap size 13.31 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:16:19 (36840): wrapper (7.9.26016): starting
07:16:19 (36840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
07:16:22 (36840): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:16:22 (36840): 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
14:37:34 (36840): C:/Windows/system32/cmd.exe exited; CPU time 25969.546875
14:37:34 (36840): 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: 435286167 bytes.
Dumping objects ->
{3835312} normal block at 0x0000026F7B80C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000026F7B80CEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000026F7B80CF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000026F79B04AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000026F79B049E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000026F7B8565F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000026F7B86E100, 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) : {3835223} normal block at 0x0000026F79AFDA20, 8 bytes long.
 Data: <  &#236;yo   > 00 00 EC 79 6F 02 00 00 
{3834575} normal block at 0x0000026F7B86E470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000026F79AFDA70, 8 bytes long.
 Data: < &#214;&#174;yo   > 00 D6 AE 79 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026F79AF0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026F79AF23E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026F79B05D90, 16 bytes long.
 Data: < g&#176;yo           > 18 67 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F79B05980, 16 bytes long.
 Data: <&#240;f&#176;yo           > F0 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026F79B01620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026F79B054D0, 16 bytes long.
 Data: <&#200;f&#176;yo           > C8 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F79B05480, 16 bytes long.
 Data: <&#160;f&#176;yo           > A0 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026F79B05D40, 16 bytes long.
 Data: <xf&#176;yo           > 78 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F79B05840, 16 bytes long.
 Data: <Pf&#176;yo           > 50 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F79B04BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000026F79B06010, 16 bytes long.
 Data: <8 &#175;yo           > 38 06 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F79B00A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026F79B06290, 16 bytes long.
 Data: <  &#175;yo           > 10 06 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F79B06100, 16 bytes long.
 Data: <&#232; &#175;yo           > E8 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026F79B05CF0, 16 bytes long.
 Data: <&#192; &#175;yo           > C0 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F79B05C50, 16 bytes long.
 Data: <  &#175;yo           > 98 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F79B055C0, 16 bytes long.
 Data: <p &#175;yo           > 70 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F79B05E30, 16 bytes long.
 Data: <H &#175;yo           > 48 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F79B00CC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026F79B05BB0, 16 bytes long.
 Data: <  &#175;yo           > 20 05 AF 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F79AF0520, 320 bytes long.
 Data: <&#176;[&#176;yo   &#192; &#176;yo   > B0 5B B0 79 6F 02 00 00 C0 0C B0 79 6F 02 00 00 
{276} normal block at 0x0000026F79B05B60, 16 bytes long.
 Data: <0f&#176;yo           > 30 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F79B05B10, 16 bytes long.
 Data: < f&#176;yo           > 08 66 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F79B00F60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026F79B05AC0, 16 bytes long.
 Data: <&#224;e&#176;yo           > E0 65 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F79B00C60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026F79B06150, 16 bytes long.
 Data: <(e&#176;yo           > 28 65 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F79B057A0, 16 bytes long.
 Data: < e&#176;yo           > 00 65 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F79B06240, 16 bytes long.
 Data: <&#216;d&#176;yo           > D8 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F79B05890, 16 bytes long.
 Data: <&#176;d&#176;yo           > B0 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F79B06060, 16 bytes long.
 Data: < d&#176;yo           > 88 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F79B06330, 16 bytes long.
 Data: <`d&#176;yo           > 60 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F79B05DE0, 16 bytes long.
 Data: <0K&#176;yo           > 30 4B B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F79B04B30, 40 bytes long.
 Data: <&#224;]&#176;yo   &#240;e&#133;{o   > E0 5D B0 79 6F 02 00 00 F0 65 85 7B 6F 02 00 00 
{262} normal block at 0x0000026F79B061A0, 16 bytes long.
 Data: <@d&#176;yo           > 40 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F79B05C00, 16 bytes long.
 Data: < d&#176;yo           > 18 64 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026F79B014A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026F79B05FC0, 16 bytes long.
 Data: <&#240;c&#176;yo           > F0 63 B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F79B063F0, 992 bytes long.
 Data: <&#192;_&#176;yo   &#160; &#176;yo   > C0 5F B0 79 6F 02 00 00 A0 14 B0 79 6F 02 00 00 
{94} normal block at 0x0000026F79B00FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000026F79AFD1B0, 16 bytes long.
 Data: <&#240;L&#176;yo           > F0 4C B0 79 6F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026F79B04CF0, 40 bytes long.
 Data: <&#176;&#209;&#175;yo   &#192; &#176;yo   > B0 D1 AF 79 6F 02 00 00 C0 0F B0 79 6F 02 00 00 
{71} normal block at 0x0000026F79AFD840, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026F79AFD110, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026F79AFD7A0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F79AFD0C0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F79AFD890, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F79AFD610, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F79AFD200, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F79AFD5C0, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F79AFDB10, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F79AFCF80, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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