Task 38608983

Name p38_A27_A06_r0_1-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND8085_1
Workunit 31562138
Created 14 Apr 2026, 20:02:49 UTC
Sent 14 Apr 2026, 20:02:53 UTC
Report deadline 19 Apr 2026, 20:02:53 UTC
Received 15 Apr 2026, 21:12:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 6 hours 48 min 20 sec
CPU time 6 hours 11 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.12 MB
Peak swap size 5.36 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:24:11 (2000): wrapper (7.9.26016): starting
07:24:11 (2000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
07:24:12 (2000): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:24:12 (2000): 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 'D:\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 'D:\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
14:11:25 (2000): C:/Windows/system32/cmd.exe exited; CPU time 22260.859375
14:11:25 (2000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 283180659 bytes.
Dumping objects ->
{3835201} normal block at 0x0000023A04599BE0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x0000023A0625A280, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x0000023A0625A3A0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x0000023A0625A4C0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x0000023A0625A220, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x0000023A04599B70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x0000023A0458D410, 8 bytes long.
 Data: <  &#142; :   > 00 00 8E 04 3A 02 00 00 
{3833959} normal block at 0x0000023A0458D500, 8 bytes long.
 Data: <&#208; X :   > D0 20 58 04 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023A04584C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A04585660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023A0459AC30, 16 bytes long.
 Data: <&#232;&#178;Y :           > E8 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A0459A9B0, 16 bytes long.
 Data: <&#192;&#178;Y :           > C0 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A045935C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023A0459A370, 16 bytes long.
 Data: < &#178;Y :           > 98 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A0459A320, 16 bytes long.
 Data: <p&#178;Y :           > 70 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A0459A2D0, 16 bytes long.
 Data: <H&#178;Y :           > 48 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A0459A1E0, 16 bytes long.
 Data: < &#178;Y :           > 20 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A04599710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023A0459ABE0, 16 bytes long.
 Data: <8 X :           > 38 17 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A04592D80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023A0459A190, 16 bytes long.
 Data: <  X :           > 10 17 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A0459AB40, 16 bytes long.
 Data: <&#232; X :           > E8 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A0459A5F0, 16 bytes long.
 Data: <&#192; X :           > C0 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A0459A000, 16 bytes long.
 Data: <  X :           > 98 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A0459A0A0, 16 bytes long.
 Data: <p X :           > 70 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A0459AC80, 16 bytes long.
 Data: <H X :           > 48 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A04593560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023A0459ADC0, 16 bytes long.
 Data: <  X :           > 20 16 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A04581620, 320 bytes long.
 Data: <&#192;&#173;Y :   `5Y :   > C0 AD 59 04 3A 02 00 00 60 35 59 04 3A 02 00 00 
{275} normal block at 0x0000023A0459AF00, 16 bytes long.
 Data: < &#178;Y :           > 00 B2 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A0459A3C0, 16 bytes long.
 Data: <&#216;&#177;Y :           > D8 B1 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A04592E40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023A0459A050, 16 bytes long.
 Data: <&#176;&#177;Y :           > B0 B1 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A04593200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023A0459AEB0, 16 bytes long.
 Data: <&#248;&#176;Y :           > F8 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A0459A280, 16 bytes long.
 Data: <&#208;&#176;Y :           > D0 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A0459AE60, 16 bytes long.
 Data: <&#168;&#176;Y :           > A8 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A0459AA50, 16 bytes long.
 Data: < &#176;Y :           > 80 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A0459A960, 16 bytes long.
 Data: <X&#176;Y :           > 58 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A0459A140, 16 bytes long.
 Data: <0&#176;Y :           > 30 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A0459A0F0, 16 bytes long.
 Data: <` Y :           > 60 98 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A04599860, 40 bytes long.
 Data: <&#240;&#160;Y :   p&#155;Y :   > F0 A0 59 04 3A 02 00 00 70 9B 59 04 3A 02 00 00 
{261} normal block at 0x0000023A0459A410, 16 bytes long.
 Data: < &#176;Y :           > 10 B0 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A0459AA00, 16 bytes long.
 Data: <&#232;&#175;Y :           > E8 AF 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A045934A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023A0459AE10, 16 bytes long.
 Data: <&#192;&#175;Y :           > C0 AF 59 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A0459AFC0, 992 bytes long.
 Data: < &#174;Y :   &#160;4Y :   > 10 AE 59 04 3A 02 00 00 A0 34 59 04 3A 02 00 00 
{93} normal block at 0x0000023A04593920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023A0458D730, 16 bytes long.
 Data: < &X :           > 10 26 58 04 3A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023A04582610, 40 bytes long.
 Data: <0&#215;X :    9Y :   > 30 D7 58 04 3A 02 00 00 20 39 59 04 3A 02 00 00 
{70} normal block at 0x0000023A0458D9B0, 16 bytes long.
 Data: < &#234;<&#220;&#247;           > 80 EA 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A0458DF50, 16 bytes long.
 Data: <@&#233;<&#220;&#247;           > 40 E9 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A0458D5A0, 16 bytes long.
 Data: <&#248;W9&#220;&#247;           > F8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A0458DAA0, 16 bytes long.
 Data: <&#216;W9&#220;&#247;           > D8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A0458DD20, 16 bytes long.
 Data: <P 9&#220;&#247;           > 50 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A0458D140, 16 bytes long.
 Data: <0 9&#220;&#247;           > 30 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A0458D6E0, 16 bytes long.
 Data: <&#224; 9&#220;&#247;           > E0 02 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A0458D5F0, 16 bytes long.
 Data: <  9&#220;&#247;           > 10 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A0458D910, 16 bytes long.
 Data: <p 9&#220;&#247;           > 70 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A0458DBE0, 16 bytes long.
 Data: < &#192;7&#220;&#247;           > 18 C0 37 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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