Task 38582468

Name PFKFB3_A27_A25_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5427_0
Workunit 31546778
Created 13 Dec 2025, 5:30:09 UTC
Sent 13 Dec 2025, 5:30:15 UTC
Report deadline 18 Dec 2025, 5:30:15 UTC
Received 13 Dec 2025, 12:26:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 3 hours 21 min 33 sec
CPU time 3 hours 21 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.06 MB
Peak swap size 13.30 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:06:58 (1576184): wrapper (7.9.26016): starting
10:06:58 (1576184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25_equil.pdb
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25_mdlambda.pdb
QB_A27_A25_min.pdb
QB_A27_A25_npt.pdb
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
QB_A27_A25_therm.pdb
run.bat
run.sh
10:07:00 (1576184): Library/usr/bin/tar.exe exited; CPU time 0.171875
10:07:00 (1576184): 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\3\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\3\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
13:24:21 (1576184): C:/Windows/system32/cmd.exe exited; CPU time 12092.937500
13:24:21 (1576184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 240155179 bytes.
Dumping objects ->
{3835592} normal block at 0x0000016E329F1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x0000016E329F14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x0000016E329F0D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x0000016E329F08B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000016E329F1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x0000016E32AF2440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000016E30DA96C0, 141 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) : {3835503} normal block at 0x0000016E30D50B60, 8 bytes long.
 Data: <   1n   > 00 00 15 31 6E 01 00 00 
{3834721} normal block at 0x0000016E30DA91E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000016E30D50E30, 8 bytes long.
 Data: <@&#160;&#211;0n   > 40 A0 D3 30 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000016E30D3FA60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000016E30D3B2E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000016E30D50A20, 16 bytes long.
 Data: <8 &#213;0n           > 38 1A D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000016E30D50C50, 16 bytes long.
 Data: <  &#213;0n           > 10 1A D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000016E30D4AD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000016E30D509D0, 16 bytes long.
 Data: <&#232; &#213;0n           > E8 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000016E30D507F0, 16 bytes long.
 Data: <&#192; &#213;0n           > C0 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000016E30D508E0, 16 bytes long.
 Data: <  &#213;0n           > 98 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000016E30D507A0, 16 bytes long.
 Data: <p &#213;0n           > 70 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016E30D4D650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000016E30D50750, 16 bytes long.
 Data: <(&#202;&#211;0n           > 28 CA D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016E30D4B960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000016E30D51380, 16 bytes long.
 Data: < &#202;&#211;0n           > 00 CA D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016E30D516A0, 16 bytes long.
 Data: <&#216;&#201;&#211;0n           > D8 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016E30D51600, 16 bytes long.
 Data: <&#176;&#201;&#211;0n           > B0 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016E30D51290, 16 bytes long.
 Data: < &#201;&#211;0n           > 88 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016E30D51240, 16 bytes long.
 Data: <`&#201;&#211;0n           > 60 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016E30D511F0, 16 bytes long.
 Data: <8&#201;&#211;0n           > 38 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016E30D4B6C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000016E30D50890, 16 bytes long.
 Data: < &#201;&#211;0n           > 10 C9 D3 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016E30D3C910, 320 bytes long.
 Data: <  &#213;0n   &#192;&#182;&#212;0n   > 90 08 D5 30 6E 01 00 00 C0 B6 D4 30 6E 01 00 00 
{290} normal block at 0x0000016E30D51060, 16 bytes long.
 Data: <P &#213;0n           > 50 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016E30D50FC0, 16 bytes long.
 Data: <( &#213;0n           > 28 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E30D4B480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000016E30D513D0, 16 bytes long.
 Data: <  &#213;0n           > 00 19 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016E30D4B360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000016E30D511A0, 16 bytes long.
 Data: <H &#213;0n           > 48 18 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016E30D50B10, 16 bytes long.
 Data: <  &#213;0n           > 20 18 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E30D51150, 16 bytes long.
 Data: <&#248; &#213;0n           > F8 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E30D512E0, 16 bytes long.
 Data: <&#208; &#213;0n           > D0 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E30D50840, 16 bytes long.
 Data: <&#168; &#213;0n           > A8 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E30D50D90, 16 bytes long.
 Data: <  &#213;0n           > 80 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016E30D51100, 16 bytes long.
 Data: < &#209;&#212;0n           > 80 D1 D4 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016E30D4D180, 40 bytes long.
 Data: <  &#213;0n   @$&#175;2n   > 00 11 D5 30 6E 01 00 00 40 24 AF 32 6E 01 00 00 
{276} normal block at 0x0000016E30D50930, 16 bytes long.
 Data: <` &#213;0n           > 60 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E30D515B0, 16 bytes long.
 Data: <8 &#213;0n           > 38 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E30D4B240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000016E30D510B0, 16 bytes long.
 Data: <  &#213;0n           > 10 17 D5 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E30D51710, 992 bytes long.
 Data: <&#176; &#213;0n   @&#178;&#212;0n   > B0 10 D5 30 6E 01 00 00 40 B2 D4 30 6E 01 00 00 
{108} normal block at 0x0000016E30D4B600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000016E30D3E210, 16 bytes long.
 Data: <`&#210;&#212;0n           > 60 D2 D4 30 6E 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000016E30D4D260, 40 bytes long.
 Data: < &#226;&#211;0n    &#182;&#212;0n   > 10 E2 D3 30 6E 01 00 00 00 B6 D4 30 6E 01 00 00 
{85} normal block at 0x0000016E30D3E030, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000016E30D3DFE0, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000016E30D3E490, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000016E30D3DF90, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000016E30D3E440, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000016E30D3E760, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000016E30D3DF40, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000016E30D3DEA0, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000016E30D3E1C0, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000016E30D3E260, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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