Task 38582646

Name PFKFB3_A27_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4103_0
Workunit 31546927
Created 13 Dec 2025, 8:53:34 UTC
Sent 13 Dec 2025, 8:53:43 UTC
Report deadline 18 Dec 2025, 8:53:43 UTC
Received 13 Dec 2025, 18:49:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 30 min 49 sec
CPU time 4 hours 30 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.92 MB
Peak swap size 10.19 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:23:21 (20276): wrapper (7.9.26016): starting
15:23:21 (20276): 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
15:23:23 (20276): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:23:23 (20276): 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\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 'X:\BOINC_Data\02_9002\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
19:44:19 (20276): C:/Windows/system32/cmd.exe exited; CPU time 16249.750000
19:44:19 (20276): 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: 292013593 bytes.
Dumping objects ->
{3835649} normal block at 0x00000161FBEFDB50, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x00000161FBEFD990, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000161FA1D4E10, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x00000161FA1D5430, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x00000161FA1D53C0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x00000161FBF47330, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x00000161FBF58510, 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) : {3835560} normal block at 0x00000161FA1CD920, 8 bytes long.
 Data: <   &#250;a   > 00 00 1A FA 61 01 00 00 
{3834733} normal block at 0x00000161FBF58B10, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000161FA1CD600, 8 bytes long.
 Data: < &#216; &#250;a   > 20 D8 1B FA 61 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000161FA1C0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000161FA1C26A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000161FA1D5AF0, 16 bytes long.
 Data: < l &#250;a           > 98 6C 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000161FA1D65E0, 16 bytes long.
 Data: <pl &#250;a           > 70 6C 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000161FA1D1000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000161FA1D6310, 16 bytes long.
 Data: <Hl &#250;a           > 48 6C 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000161FA1D6090, 16 bytes long.
 Data: < l &#250;a           > 20 6C 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000161FA1D5F00, 16 bytes long.
 Data: <&#248;k &#250;a           > F8 6B 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000161FA1D6180, 16 bytes long.
 Data: <&#208;k &#250;a           > D0 6B 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000161FA1D4E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000161FA1D5EB0, 16 bytes long.
 Data: <h  &#250;a           > 68 08 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000161FA1D14E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000161FA1D5FF0, 16 bytes long.
 Data: <@  &#250;a           > 40 08 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000161FA1D5BE0, 16 bytes long.
 Data: <   &#250;a           > 18 08 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000161FA1D68B0, 16 bytes long.
 Data: <&#240;  &#250;a           > F0 07 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000161FA1D5D20, 16 bytes long.
 Data: <&#200;  &#250;a           > C8 07 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000161FA1D5C80, 16 bytes long.
 Data: <&#160;  &#250;a           > A0 07 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000161FA1D6590, 16 bytes long.
 Data: <x  &#250;a           > 78 07 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000161FA1D1720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000161FA1D5CD0, 16 bytes long.
 Data: <P  &#250;a           > 50 07 1C FA 61 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000161FA1C0750, 320 bytes long.
 Data: <&#208;\ &#250;a      &#250;a   > D0 5C 1D FA 61 01 00 00 20 17 1D FA 61 01 00 00 
{273} normal block at 0x00000161FA1D5E60, 16 bytes long.
 Data: <&#176;k &#250;a           > B0 6B 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000161FA1D6720, 16 bytes long.
 Data: < k &#250;a           > 88 6B 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000161FA1D1BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000161FA1D5C30, 16 bytes long.
 Data: <`k &#250;a           > 60 6B 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000161FA1D1540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000161FA1D64F0, 16 bytes long.
 Data: <&#168;j &#250;a           > A8 6A 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000161FA1D6270, 16 bytes long.
 Data: < j &#250;a           > 80 6A 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000161FA1D60E0, 16 bytes long.
 Data: <Xj &#250;a           > 58 6A 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000161FA1D64A0, 16 bytes long.
 Data: <0j &#250;a           > 30 6A 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000161FA1D6130, 16 bytes long.
 Data: < j &#250;a           > 08 6A 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000161FA1D5E10, 16 bytes long.
 Data: <&#224;i &#250;a           > E0 69 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000161FA1D6400, 16 bytes long.
 Data: <&#176;P &#250;a           > B0 50 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000161FA1D50B0, 40 bytes long.
 Data: < d &#250;a   0s&#244;&#251;a   > 00 64 1D FA 61 01 00 00 30 73 F4 FB 61 01 00 00 
{259} normal block at 0x00000161FA1D5FA0, 16 bytes long.
 Data: <&#192;i &#250;a           > C0 69 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000161FA1D6450, 16 bytes long.
 Data: < i &#250;a           > 98 69 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000161FA1D1180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000161FA1D5AA0, 16 bytes long.
 Data: <pi &#250;a           > 70 69 1D FA 61 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000161FA1D6970, 992 bytes long.
 Data: <&#160;Z &#250;a      &#250;a   > A0 5A 1D FA 61 01 00 00 80 11 1D FA 61 01 00 00 
{91} normal block at 0x00000161FA1D19C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000161FA1CD1F0, 16 bytes long.
 Data: <&#160;&#199; &#250;a           > A0 C7 1B FA 61 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000161FA1BC7A0, 40 bytes long.
 Data: <&#240;&#209; &#250;a   &#192;  &#250;a   > F0 D1 1C FA 61 01 00 00 C0 19 1D FA 61 01 00 00 
{68} normal block at 0x00000161FA1CD380, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000161FA1CD970, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000161FA1CD4C0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000161FA1CE0A0, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000161FA1CE050, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000161FA1CDC40, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000161FA1CD5B0, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000161FA1CD3D0, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000161FA1CDF60, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000161FA1CD330, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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