Task 38601815

Name PTP1B_A05_A03_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND5121_1
Workunit 31556309
Created 9 Apr 2026, 18:03:55 UTC
Sent 9 Apr 2026, 18:04:06 UTC
Report deadline 14 Apr 2026, 18:04:06 UTC
Received 10 Apr 2026, 0:53:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 6 hours 41 min 25 sec
CPU time 6 hours 5 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 541.46 MB
Peak swap size 3.58 GB
Peak disk usage 4.11 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
14:13:01 (9572): wrapper (7.9.26016): starting
14:13:01 (9572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A03_0.pdb
QB_A05_A03_0.xml
QB_A05_A03.inpcrd
QB_A05_A03_input.yaml
QB_A05_A03.pdb
QB_A05_A03.prmtop
QB_A05_A03_sys.xml
run.bat
run.sh
14:13:03 (9572): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:13:03 (9572): 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
20:52:31 (9572): C:/Windows/system32/cmd.exe exited; CPU time 21915.171875
20:52:31 (9572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 262717048 bytes.
Dumping objects ->
{3835302} normal block at 0x00000181D65761C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x00000181D6576000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000181D65762A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x00000181D65764D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000181D6576150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000181D64DB8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000181D64A7B10, 86 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) : {3835213} normal block at 0x00000181D49E6890, 8 bytes long.
 Data: <  &#151;&#212;    > 00 00 97 D4 81 01 00 00 
{3834569} normal block at 0x00000181D64A76B0, 86 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 0x00000181D49E6A20, 8 bytes long.
 Data: <&#176;&#234;6&#214;    > B0 EA 36 D6 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000181D49F1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000181D49D5C80, 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 0x00000181D49F28C0, 16 bytes long.
 Data: < 3&#159;&#212;            > 88 33 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000181D49F27D0, 16 bytes long.
 Data: <`3&#159;&#212;            > 60 33 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000181D49EC4E0, 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 0x00000181D49F2870, 16 bytes long.
 Data: <83&#159;&#212;            > 38 33 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000181D49F2730, 16 bytes long.
 Data: < 3&#159;&#212;            > 10 33 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000181D49F2C80, 16 bytes long.
 Data: <&#232;2&#159;&#212;            > E8 32 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000181D49F2690, 16 bytes long.
 Data: <&#192;2&#159;&#212;            > C0 32 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000181D49EEB90, 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 0x00000181D49F25A0, 16 bytes long.
 Data: < \ &#212;            > 18 5C 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000181D49ED0E0, 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 0x00000181D49F2550, 16 bytes long.
 Data: <&#240;[ &#212;            > F0 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000181D49F2500, 16 bytes long.
 Data: <&#200;[ &#212;            > C8 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000181D49F2780, 16 bytes long.
 Data: <&#160;[ &#212;            > A0 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000181D49F2D70, 16 bytes long.
 Data: <x[ &#212;            > 78 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000181D49F2E10, 16 bytes long.
 Data: <P[ &#212;            > 50 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000181D49F24B0, 16 bytes long.
 Data: <([ &#212;            > 28 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000181D49ECFC0, 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 0x00000181D49F23C0, 16 bytes long.
 Data: < [ &#212;            > 00 5B 9D D4 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000181D49D5B00, 320 bytes long.
 Data: <&#192;#&#159;&#212;    &#192;&#207;&#158;&#212;    > C0 23 9F D4 81 01 00 00 C0 CF 9E D4 81 01 00 00 
{273} normal block at 0x00000181D49F26E0, 16 bytes long.
 Data: <&#160;2&#159;&#212;            > A0 32 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000181D49F2C30, 16 bytes long.
 Data: <x2&#159;&#212;            > 78 32 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000181D49ED3E0, 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 0x00000181D49F2BE0, 16 bytes long.
 Data: <P2&#159;&#212;            > 50 32 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000181D49ECC60, 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 0x00000181D49F2DC0, 16 bytes long.
 Data: < 1&#159;&#212;            > 98 31 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000181D49F2B40, 16 bytes long.
 Data: <p1&#159;&#212;            > 70 31 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000181D49F2A00, 16 bytes long.
 Data: <H1&#159;&#212;            > 48 31 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000181D49F2280, 16 bytes long.
 Data: < 1&#159;&#212;            > 20 31 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000181D49F2140, 16 bytes long.
 Data: <&#248;0&#159;&#212;            > F8 30 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000181D49F2820, 16 bytes long.
 Data: <&#208;0&#159;&#212;            > D0 30 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000181D49F2AF0, 16 bytes long.
 Data: < &#236;&#158;&#212;            > 00 EC 9E D4 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000181D49EEC00, 40 bytes long.
 Data: <&#240;*&#159;&#212;    &#192;&#184;M&#214;    > F0 2A 9F D4 81 01 00 00 C0 B8 4D D6 81 01 00 00 
{259} normal block at 0x00000181D49F2F50, 16 bytes long.
 Data: <&#176;0&#159;&#212;            > B0 30 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000181D49F2230, 16 bytes long.
 Data: < 0&#159;&#212;            > 88 30 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000181D49ED2C0, 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 0x00000181D49F29B0, 16 bytes long.
 Data: <`0&#159;&#212;            > 60 30 9F D4 81 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000181D49F3060, 992 bytes long.
 Data: <&#176;)&#159;&#212;    &#192;&#210;&#158;&#212;    > B0 29 9F D4 81 01 00 00 C0 D2 9E D4 81 01 00 00 
{91} normal block at 0x00000181D49ED380, 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 0x00000181D49E71F0, 16 bytes long.
 Data: <0&#231;&#158;&#212;            > 30 E7 9E D4 81 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000181D49EE730, 40 bytes long.
 Data: <&#240;q&#158;&#212;     &#211;&#158;&#212;    > F0 71 9E D4 81 01 00 00 80 D3 9E D4 81 01 00 00 
{68} normal block at 0x00000181D49E6ED0, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000181D49E67A0, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000181D49E6E80, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000181D49E6E30, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000181D49E7010, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000181D49E6C00, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000181D49E6D40, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000181D49E6CF0, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000181D49E6340, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000181D49E6DE0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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