Task 38583726

Name PFKFB3_A12_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9737_0
Workunit 31547791
Created 14 Dec 2025, 14:43:43 UTC
Sent 14 Dec 2025, 14:43:47 UTC
Report deadline 19 Dec 2025, 14:43:47 UTC
Received 14 Dec 2025, 18:25:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 3 hours 18 min 5 sec
CPU time 3 hours 18 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.72 MB
Peak swap size 10.16 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:04:03 (17676): wrapper (7.9.26016): starting
16:04:03 (17676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
16:04:05 (17676): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:05 (17676): 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\2\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\2\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
19:18:33 (17676): C:/Windows/system32/cmd.exe exited; CPU time 11885.125000
19:18:33 (17676): 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: 237806689 bytes.
Dumping objects ->
{3835638} normal block at 0x0000022B1742D6C0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000022B1742D8F0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000022B157C4E70, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000022B157C52D0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000022B157C51F0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000022B1747A980, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000022B174897E0, 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) : {3835549} normal block at 0x0000022B157BD9B0, 8 bytes long.
 Data: <  v +   > 00 00 76 15 2B 02 00 00 
{3834728} normal block at 0x0000022B174895E0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022B157BD320, 8 bytes long.
 Data: <&#160;JP +   > A0 4A 50 17 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022B157B1490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B157B1E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022B157C5A80, 16 bytes long.
 Data: <hm| +           > 68 6D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022B157C6890, 16 bytes long.
 Data: <@m| +           > 40 6D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B157C10D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022B157C6160, 16 bytes long.
 Data: < m| +           > 18 6D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B157C5DA0, 16 bytes long.
 Data: <&#240;l| +           > F0 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B157C69D0, 16 bytes long.
 Data: <&#200;l| +           > C8 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B157C67A0, 16 bytes long.
 Data: <&#160;l| +           > A0 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B157C5420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022B157C5B70, 16 bytes long.
 Data: <( | +           > 28 0E 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B157C1CD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022B157C6390, 16 bytes long.
 Data: <  | +           > 00 0E 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B157C6020, 16 bytes long.
 Data: <&#216; | +           > D8 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B157C6520, 16 bytes long.
 Data: <&#176; | +           > B0 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B157C65C0, 16 bytes long.
 Data: <  | +           > 88 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022B157C5F30, 16 bytes long.
 Data: <` | +           > 60 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B157C6980, 16 bytes long.
 Data: <8 | +           > 38 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B157C14F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022B157C5FD0, 16 bytes long.
 Data: <  | +           > 10 0D 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B157C0D10, 320 bytes long.
 Data: <&#208;_| +   &#240; | +   > D0 5F 7C 15 2B 02 00 00 F0 14 7C 15 2B 02 00 00 
{272} normal block at 0x0000022B157C66B0, 16 bytes long.
 Data: < l| +           > 80 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B157C5D00, 16 bytes long.
 Data: <Xl| +           > 58 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B157C1010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022B157C5D50, 16 bytes long.
 Data: <0l| +           > 30 6C 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B157C0FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022B157C6930, 16 bytes long.
 Data: <xk| +           > 78 6B 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B157C5F80, 16 bytes long.
 Data: <Pk| +           > 50 6B 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B157C5C10, 16 bytes long.
 Data: <(k| +           > 28 6B 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B157C6340, 16 bytes long.
 Data: < k| +           > 00 6B 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022B157C60C0, 16 bytes long.
 Data: <&#216;j| +           > D8 6A 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B157C68E0, 16 bytes long.
 Data: <&#176;j| +           > B0 6A 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022B157C64D0, 16 bytes long.
 Data: < U| +           > 00 55 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B157C5500, 40 bytes long.
 Data: <&#208;d| +    &#169;G +   > D0 64 7C 15 2B 02 00 00 80 A9 47 17 2B 02 00 00 
{258} normal block at 0x0000022B157C5C60, 16 bytes long.
 Data: < j| +           > 90 6A 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022B157C62A0, 16 bytes long.
 Data: <hj| +           > 68 6A 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B157C1550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022B157C5CB0, 16 bytes long.
 Data: <@j| +           > 40 6A 7C 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022B157C6A40, 992 bytes long.
 Data: <&#176;\| +   P | +   > B0 5C 7C 15 2B 02 00 00 50 15 7C 15 2B 02 00 00 
{90} normal block at 0x0000022B157C1130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022B157BE180, 16 bytes long.
 Data: <p&#211;z +           > 70 D3 7A 15 2B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022B157AD370, 40 bytes long.
 Data: < &#225;{ +   0 | +   > 80 E1 7B 15 2B 02 00 00 30 11 7C 15 2B 02 00 00 
{67} normal block at 0x0000022B157BD910, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B157BD5A0, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B157BD6E0, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B157BDE10, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B157BD8C0, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B157BD730, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B157BD690, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022B157BDDC0, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022B157BDD70, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022B157BE220, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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