Task 38613155

Name PTP1B_A01_A23_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND4546_1
Workunit 31565122
Created 16 Apr 2026, 16:29:09 UTC
Sent 16 Apr 2026, 16:29:18 UTC
Report deadline 21 Apr 2026, 16:29:18 UTC
Received 17 Apr 2026, 8:47:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 6 min 50 sec
CPU time 3 hours 34 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.57 MB
Peak swap size 13.02 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:41:16 (34248): wrapper (7.9.26016): starting
06:41:16 (34248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
06:41:18 (34248): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:18 (34248): 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:\BOINC\004\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 'c:\BOINC\004\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
10:47:13 (34248): C:/Windows/system32/cmd.exe exited; CPU time 12861.531250
10:47:13 (34248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 447217911 bytes.
Dumping objects ->
{3835245} normal block at 0x000001BCFB6B5B00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001BCFD3A45E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001BCFD3A41C0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001BCFD3A3A40, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001BCFD3A3BC0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001BCFB6B5CC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001BCFB70A810, 140 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) : {3835156} normal block at 0x000001BCFB6ADA90, 8 bytes long.
 Data: <  a&#251;&#188;   > 00 00 61 FB BC 01 00 00 
{3834543} normal block at 0x000001BCFB70C2E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001BCFB6ACF50, 8 bytes long.
 Data: <p&#235;&&#253;&#188;   > 70 EB 26 FD BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001BCFB6A0DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BCFB6A1710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001BCFB6B5040, 16 bytes long.
 Data: < dk&#251;&#188;           > 98 64 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCFB6B4FF0, 16 bytes long.
 Data: <pdk&#251;&#188;           > 70 64 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCFB6B05C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001BCFB6B4CD0, 16 bytes long.
 Data: <Hdk&#251;&#188;           > 48 64 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCFB6B4F00, 16 bytes long.
 Data: < dk&#251;&#188;           > 20 64 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BCFB6B48C0, 16 bytes long.
 Data: <&#248;ck&#251;&#188;           > F8 63 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BCFB6B4FA0, 16 bytes long.
 Data: <&#208;ck&#251;&#188;           > D0 63 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BCFB6B5A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001BCFB6B54F0, 16 bytes long.
 Data: < &#178;i&#251;&#188;           > 98 B2 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCFB6B0920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001BCFB6B5400, 16 bytes long.
 Data: <p&#178;i&#251;&#188;           > 70 B2 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BCFB6B5310, 16 bytes long.
 Data: <H&#178;i&#251;&#188;           > 48 B2 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BCFB6B4C80, 16 bytes long.
 Data: < &#178;i&#251;&#188;           > 20 B2 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BCFB6B4F50, 16 bytes long.
 Data: <&#248;&#177;i&#251;&#188;           > F8 B1 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BCFB6B4C30, 16 bytes long.
 Data: <&#208;&#177;i&#251;&#188;           > D0 B1 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BCFB6B4BE0, 16 bytes long.
 Data: <&#168;&#177;i&#251;&#188;           > A8 B1 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCFB6B0560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001BCFB6B4D70, 16 bytes long.
 Data: < &#177;i&#251;&#188;           > 80 B1 69 FB BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BCFB69B180, 320 bytes long.
 Data: <pMk&#251;&#188;   ` k&#251;&#188;   > 70 4D 6B FB BC 01 00 00 60 05 6B FB BC 01 00 00 
{266} normal block at 0x000001BCFB6B4780, 16 bytes long.
 Data: <&#176;ck&#251;&#188;           > B0 63 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BCFB6B4A50, 16 bytes long.
 Data: < ck&#251;&#188;           > 88 63 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCFB6B04A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001BCFB6B4EB0, 16 bytes long.
 Data: <`ck&#251;&#188;           > 60 63 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BCFB6B0F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001BCFB6B4B90, 16 bytes long.
 Data: <&#168;bk&#251;&#188;           > A8 62 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BCFB6B4AF0, 16 bytes long.
 Data: < bk&#251;&#188;           > 80 62 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BCFB6B54A0, 16 bytes long.
 Data: <Xbk&#251;&#188;           > 58 62 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BCFB6B4E10, 16 bytes long.
 Data: <0bk&#251;&#188;           > 30 62 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BCFB6B45A0, 16 bytes long.
 Data: < bk&#251;&#188;           > 08 62 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BCFB6B4B40, 16 bytes long.
 Data: <&#224;ak&#251;&#188;           > E0 61 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BCFB6B4960, 16 bytes long.
 Data: <p[k&#251;&#188;           > 70 5B 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BCFB6B5B70, 40 bytes long.
 Data: <`Ik&#251;&#188;   &#192;\k&#251;&#188;   > 60 49 6B FB BC 01 00 00 C0 5C 6B FB BC 01 00 00 
{252} normal block at 0x000001BCFB6B50E0, 16 bytes long.
 Data: <&#192;ak&#251;&#188;           > C0 61 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BCFB6B5180, 16 bytes long.
 Data: < ak&#251;&#188;           > 98 61 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BCFB6B1100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001BCFB6B46E0, 16 bytes long.
 Data: <pak&#251;&#188;           > 70 61 6B FB BC 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001BCFB6B6170, 992 bytes long.
 Data: <&#224;Fk&#251;&#188;     k&#251;&#188;   > E0 46 6B FB BC 01 00 00 00 11 6B FB BC 01 00 00 
{84} normal block at 0x000001BCFB6B0E00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001BCFB6ACFA0, 16 bytes long.
 Data: <pYj&#251;&#188;           > 70 59 6A FB BC 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BCFB6A5970, 40 bytes long.
 Data: <&#160;&#207;j&#251;&#188;     k&#251;&#188;   > A0 CF 6A FB BC 01 00 00 00 0E 6B FB BC 01 00 00 
{61} normal block at 0x000001BCFB6ADAE0, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BCFB6ADB30, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BCFB6AD180, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BCFB6ADB80, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BCFB6ACC80, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BCFB6AD130, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BCFB6AD9A0, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BCFB6AD4F0, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001BCFB6AD040, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001BCFB6ACD20, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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