Task 38624780

Name PTP1B_A20_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND9955_0
Workunit 31575127
Created 23 Apr 2026, 8:33:52 UTC
Sent 23 Apr 2026, 8:34:01 UTC
Report deadline 28 Apr 2026, 8:34:01 UTC
Received 23 Apr 2026, 22:34:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 4 hours 31 min 23 sec
CPU time 4 hours 31 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 597.69 MB
Peak swap size 6.78 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:05:19 (13552): wrapper (7.9.26016): starting
04:05:19 (13552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
04:05:21 (13552): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:05:21 (13552): 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
08:32:52 (13552): C:/Windows/system32/cmd.exe exited; CPU time 16283.515625
08:32:52 (13552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 315058121 bytes.
Dumping objects ->
{3835740} normal block at 0x0000028B953CB990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835729} normal block at 0x0000028B953CC250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835718} normal block at 0x0000028B953CC410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835707} normal block at 0x0000028B953CC3A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835696} normal block at 0x0000028B953CBAE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835665} normal block at 0x0000028B9708DF20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835654} normal block at 0x0000028B95392C20, 255 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) : {3835651} normal block at 0x0000028B9539FD90, 8 bytes long.
 Data: <  &#135;&#149;&#139;   > 00 00 87 95 8B 02 00 00 
{3834832} normal block at 0x0000028B95392220, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x0000028B953A0240, 8 bytes long.
 Data: <@&#233;G&#149;&#139;   > 40 E9 47 95 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000028B95391FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000028B95393B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x0000028B953A8A80, 16 bytes long.
 Data: <h&#147;:&#149;&#139;           > 68 93 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000028B953A8940, 16 bytes long.
 Data: <@&#147;:&#149;&#139;           > 40 93 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000028B953A1960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x0000028B953A8F80, 16 bytes long.
 Data: < &#147;:&#149;&#139;           > 18 93 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000028B953A8850, 16 bytes long.
 Data: <&#240;&#146;:&#149;&#139;           > F0 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000028B953A8490, 16 bytes long.
 Data: <&#200;&#146;:&#149;&#139;           > C8 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000028B953A8D00, 16 bytes long.
 Data: <&#160;&#146;:&#149;&#139;           > A0 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000028B953A3080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x0000028B953A8800, 16 bytes long.
 Data: <H 9&#149;&#139;           > 48 15 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028B953A1FC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x0000028B953A8440, 16 bytes long.
 Data: <  9&#149;&#139;           > 20 15 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028B953A8210, 16 bytes long.
 Data: <&#248; 9&#149;&#139;           > F8 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028B953A83F0, 16 bytes long.
 Data: <&#208; 9&#149;&#139;           > D0 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028B953A84E0, 16 bytes long.
 Data: <&#168; 9&#149;&#139;           > A8 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028B953A81C0, 16 bytes long.
 Data: <  9&#149;&#139;           > 80 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028B953A8C10, 16 bytes long.
 Data: <X 9&#149;&#139;           > 58 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028B953A16C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x0000028B953A8170, 16 bytes long.
 Data: <0 9&#149;&#139;           > 30 14 39 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028B95391430, 320 bytes long.
 Data: <p :&#149;&#139;   &#192; :&#149;&#139;   > 70 81 3A 95 8B 02 00 00 C0 16 3A 95 8B 02 00 00 
{288} normal block at 0x0000028B953A86C0, 16 bytes long.
 Data: < &#146;:&#149;&#139;           > 80 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028B953A8DA0, 16 bytes long.
 Data: <X&#146;:&#149;&#139;           > 58 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028B953A1D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x0000028B953A8BC0, 16 bytes long.
 Data: <0&#146;:&#149;&#139;           > 30 92 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028B953A1A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x0000028B953A8C60, 16 bytes long.
 Data: <x&#145;:&#149;&#139;           > 78 91 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028B953A8B70, 16 bytes long.
 Data: <P&#145;:&#149;&#139;           > 50 91 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028B953A87B0, 16 bytes long.
 Data: <(&#145;:&#149;&#139;           > 28 91 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028B953A8990, 16 bytes long.
 Data: < &#145;:&#149;&#139;           > 00 91 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028B953A8E40, 16 bytes long.
 Data: <&#216; :&#149;&#139;           > D8 90 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028B953A8A30, 16 bytes long.
 Data: <&#176; :&#149;&#139;           > B0 90 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028B953A8B20, 16 bytes long.
 Data: < 0:&#149;&#139;           > 10 30 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028B953A3010, 40 bytes long.
 Data: < &#139;:&#149;&#139;    &#223; &#151;&#139;   > 20 8B 3A 95 8B 02 00 00 20 DF 08 97 8B 02 00 00 
{274} normal block at 0x0000028B953A85D0, 16 bytes long.
 Data: <  :&#149;&#139;           > 90 90 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028B953A88F0, 16 bytes long.
 Data: <h :&#149;&#139;           > 68 90 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028B953A1CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x0000028B953A8120, 16 bytes long.
 Data: <@ :&#149;&#139;           > 40 90 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028B953A9040, 992 bytes long.
 Data: <  :&#149;&#139;   &#192; :&#149;&#139;   > 20 81 3A 95 8B 02 00 00 C0 1C 3A 95 8B 02 00 00 
{106} normal block at 0x0000028B953A1840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x0000028B9539FCF0, 16 bytes long.
 Data: <@2:&#149;&#139;           > 40 32 3A 95 8B 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000028B953A3240, 40 bytes long.
 Data: <&#240;&#252;9&#149;&#139;   @ :&#149;&#139;   > F0 FC 39 95 8B 02 00 00 40 18 3A 95 8B 02 00 00 
{83} normal block at 0x0000028B9539F4D0, 16 bytes long.
 Data: < &#234;~&#197;&#247;           > 80 EA 7E C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000028B9539FD40, 16 bytes long.
 Data: <@&#233;~&#197;&#247;           > 40 E9 7E C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000028B9539F980, 16 bytes long.
 Data: <&#248;W{&#197;&#247;           > F8 57 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000028B953A0100, 16 bytes long.
 Data: <&#216;W{&#197;&#247;           > D8 57 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000028B9539FB10, 16 bytes long.
 Data: <P {&#197;&#247;           > 50 04 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000028B953A0060, 16 bytes long.
 Data: <0 {&#197;&#247;           > 30 04 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000028B953A00B0, 16 bytes long.
 Data: <&#224; {&#197;&#247;           > E0 02 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000028B953A01A0, 16 bytes long.
 Data: <  {&#197;&#247;           > 10 04 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000028B9539F7A0, 16 bytes long.
 Data: <p {&#197;&#247;           > 70 04 7B C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000028B9539FAC0, 16 bytes long.
 Data: < &#192;y&#197;&#247;           > 18 C0 79 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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