Task 38583067

Name PFKFB3_A28_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6148_0
Workunit 31547270
Created 13 Dec 2025, 18:35:58 UTC
Sent 13 Dec 2025, 18:36:01 UTC
Report deadline 18 Dec 2025, 18:36:01 UTC
Received 14 Dec 2025, 3:35:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 27 min 21 sec
CPU time 4 hours 27 min 21 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 768.50 MB
Peak swap size 10.17 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:07:00 (10340): wrapper (7.9.26016): starting
00:07:00 (10340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
00:07:02 (10340): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:07:02 (10340): 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
04:25:46 (10340): C:/Windows/system32/cmd.exe exited; CPU time 16041.593750
04:25:46 (10340): 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: 300957019 bytes.
Dumping objects ->
{3835649} normal block at 0x00000220115BDBC0, 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 0x00000220115BD990, 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 0x000002200F9D5180, 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 0x000002200F9D5110, 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 0x000002200F9D4E00, 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 0x00000220116049B0, 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 0x0000022011618F10, 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 0x000002200F9CD730, 8 bytes long.
 Data: <  &#150;     > 00 00 96 0F 20 02 00 00 
{3834733} normal block at 0x0000022011618E10, 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 0x000002200F9CDF00, 8 bytes long.
 Data: < &#216;&#155;     > 20 D8 9B 0F 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002200F9C14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002200F9C2690, 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 0x000002200F9D5A40, 16 bytes long.
 Data: < l              > 88 6C 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002200F9D6170, 16 bytes long.
 Data: <`l              > 60 6C 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002200F9D1590, 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 0x000002200F9D5C20, 16 bytes long.
 Data: <8l              > 38 6C 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002200F9D6760, 16 bytes long.
 Data: < l              > 10 6C 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002200F9D63A0, 16 bytes long.
 Data: <&#232;k              > E8 6B 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002200F9D60D0, 16 bytes long.
 Data: <&#192;k              > C0 6B 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002200F9D5260, 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 0x000002200F9D6260, 16 bytes long.
 Data: <X &#156;             > 58 08 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002200F9D0E70, 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 0x000002200F9D6710, 16 bytes long.
 Data: <0 &#156;             > 30 08 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002200F9D66C0, 16 bytes long.
 Data: <  &#156;             > 08 08 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002200F9D5D10, 16 bytes long.
 Data: <&#224; &#156;             > E0 07 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002200F9D6620, 16 bytes long.
 Data: <&#184; &#156;             > B8 07 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002200F9D5C70, 16 bytes long.
 Data: <  &#156;             > 90 07 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002200F9D68F0, 16 bytes long.
 Data: <h &#156;             > 68 07 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002200F9D1230, 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 0x000002200F9D6030, 16 bytes long.
 Data: <@ &#156;             > 40 07 9C 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002200F9C0740, 320 bytes long.
 Data: <0`      0       > 30 60 9D 0F 20 02 00 00 30 12 9D 0F 20 02 00 00 
{273} normal block at 0x000002200F9D6210, 16 bytes long.
 Data: <&#160;k              > A0 6B 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002200F9D6080, 16 bytes long.
 Data: <xk              > 78 6B 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002200F9D10B0, 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 0x000002200F9D6490, 16 bytes long.
 Data: <Pk              > 50 6B 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002200F9D15F0, 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 0x000002200F9D59A0, 16 bytes long.
 Data: < j              > 98 6A 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002200F9D6850, 16 bytes long.
 Data: <pj              > 70 6A 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002200F9D65D0, 16 bytes long.
 Data: <Hj              > 48 6A 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002200F9D5F40, 16 bytes long.
 Data: < j              > 20 6A 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002200F9D63F0, 16 bytes long.
 Data: <&#248;i              > F8 69 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002200F9D5CC0, 16 bytes long.
 Data: <&#208;i              > D0 69 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002200F9D5B80, 16 bytes long.
 Data: <@S              > 40 53 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002200F9D5340, 40 bytes long.
 Data: < [      &#176;I`     > 80 5B 9D 0F 20 02 00 00 B0 49 60 11 20 02 00 00 
{259} normal block at 0x000002200F9D6300, 16 bytes long.
 Data: <&#176;i              > B0 69 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002200F9D6580, 16 bytes long.
 Data: < i              > 88 69 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002200F9D1B30, 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 0x000002200F9D6530, 16 bytes long.
 Data: <`i              > 60 69 9D 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002200F9D6960, 992 bytes long.
 Data: <0e      0       > 30 65 9D 0F 20 02 00 00 30 1B 9D 0F 20 02 00 00 
{91} normal block at 0x000002200F9D1470, 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 0x000002200F9CD500, 16 bytes long.
 Data: <&#160;&#199;&#155;             > A0 C7 9B 0F 20 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002200F9BC7A0, 40 bytes long.
 Data: < &#213;&#156;     p       > 00 D5 9C 0F 20 02 00 00 70 14 9D 0F 20 02 00 00 
{68} normal block at 0x000002200F9CE040, 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 0x000002200F9CE0E0, 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 0x000002200F9CDCD0, 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 0x000002200F9CDB90, 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 0x000002200F9CDC80, 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 0x000002200F9CD910, 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 0x000002200F9CD870, 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 0x000002200F9CDDC0, 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 0x000002200F9CDAA0, 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 0x000002200F9CD6E0, 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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