Task 38599843

Name PTP1B_A10_A21_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND1336_0
Workunit 31554679
Created 8 Apr 2026, 21:48:20 UTC
Sent 8 Apr 2026, 21:48:41 UTC
Report deadline 13 Apr 2026, 21:48:41 UTC
Received 9 Apr 2026, 0:19:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 31 min 5 sec
CPU time 2 hours 44 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.69 MB
Peak swap size 25.14 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:49:54 (20756): wrapper (7.9.26016): starting
04:49:54 (20756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
04:49:56 (20756): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:49:56 (20756): 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\1\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\1\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
07:19:30 (20756): C:/Windows/system32/cmd.exe exited; CPU time 9864.781250
07:19:30 (20756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 111874929 bytes.
Dumping objects ->
{3835337} normal block at 0x000002014D7D6DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000002014D7D75D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000002014D7D6F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000002014D7D7250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000002014D7D7950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000002014F5562C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835249} normal block at 0x000002014D7B2F50, 8 bytes long.
 Data: <  uM    > 00 00 75 4D 01 02 00 00 
{3833957} normal block at 0x000002014D7B3130, 8 bytes long.
 Data: <`&#160;}M    > 60 A0 7D 4D 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002014D795F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002014D79B140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002014D7A9780, 16 bytes long.
 Data: < I{M            > 88 49 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002014D7A8F10, 16 bytes long.
 Data: <`I{M            > 60 49 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002014D7AD640, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002014D7A9370, 16 bytes long.
 Data: <8I{M            > 38 49 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002014D7A8E20, 16 bytes long.
 Data: < I{M            > 10 49 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002014D7A8C40, 16 bytes long.
 Data: <&#232;H{M            > E8 48 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002014D7A8B50, 16 bytes long.
 Data: <&#192;H{M            > C0 48 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002014D7AF6C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002014D7A8B00, 16 bytes long.
 Data: < &#231;yM            > 98 E7 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002014D7ADD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002014D7A8A60, 16 bytes long.
 Data: <p&#231;yM            > 70 E7 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002014D7A9500, 16 bytes long.
 Data: <H&#231;yM            > 48 E7 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002014D7A9320, 16 bytes long.
 Data: < &#231;yM            > 20 E7 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002014D7A8DD0, 16 bytes long.
 Data: <&#248;&#230;yM            > F8 E6 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002014D7B3360, 16 bytes long.
 Data: <&#208;&#230;yM            > D0 E6 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002014D7B3310, 16 bytes long.
 Data: <&#168;&#230;yM            > A8 E6 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002014D7AE4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002014D7B32C0, 16 bytes long.
 Data: < &#230;yM            > 80 E6 79 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002014D79E680, 320 bytes long.
 Data: <&#192;2{M    &#224;&#228;zM    > C0 32 7B 4D 01 02 00 00 E0 E4 7A 4D 01 02 00 00 
{274} normal block at 0x000002014D7B3180, 16 bytes long.
 Data: <&#160;H{M            > A0 48 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002014D7B30E0, 16 bytes long.
 Data: <xH{M            > 78 48 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002014D7AE480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002014D7B2FF0, 16 bytes long.
 Data: <PH{M            > 50 48 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002014D7AE1E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002014D7B2EB0, 16 bytes long.
 Data: < G{M            > 98 47 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002014D7B3540, 16 bytes long.
 Data: <pG{M            > 70 47 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002014D7B2FA0, 16 bytes long.
 Data: <HG{M            > 48 47 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002014D7B3590, 16 bytes long.
 Data: < G{M            > 20 47 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002014D7B34F0, 16 bytes long.
 Data: <&#248;F{M            > F8 46 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002014D7B3220, 16 bytes long.
 Data: <&#208;F{M            > D0 46 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002014D7B2E60, 16 bytes long.
 Data: < &#245;zM            > 00 F5 7A 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002014D7AF500, 40 bytes long.
 Data: <`.{M    &#192;bUO    > 60 2E 7B 4D 01 02 00 00 C0 62 55 4F 01 02 00 00 
{260} normal block at 0x000002014D7B3450, 16 bytes long.
 Data: <&#176;F{M            > B0 46 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002014D7B2F00, 16 bytes long.
 Data: < F{M            > 88 46 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002014D7AE3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002014D7B3400, 16 bytes long.
 Data: <`F{M            > 60 46 7B 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002014D7B4660, 992 bytes long.
 Data: < 4{M    &#192;&#227;zM    > 00 34 7B 4D 01 02 00 00 C0 E3 7A 4D 01 02 00 00 
{92} normal block at 0x000002014D7ADB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002014D7A8920, 16 bytes long.
 Data: <&#160;&#247;zM            > A0 F7 7A 4D 01 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002014D7AF7A0, 40 bytes long.
 Data: < &#137;zM     &#219;zM    > 20 89 7A 4D 01 02 00 00 20 DB 7A 4D 01 02 00 00 
{69} normal block at 0x000002014D7A8E70, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002014D7A8880, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002014D7A9230, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002014D7A9730, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002014D7A9190, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002014D7A9140, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002014D7A88D0, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002014D7A95F0, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002014D7A8BF0, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002014D7A91E0, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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