Task 38602402

Name p38_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND4182_0
Workunit 31556816
Created 10 Apr 2026, 1:26:18 UTC
Sent 10 Apr 2026, 1:26:26 UTC
Report deadline 15 Apr 2026, 1:26:26 UTC
Received 10 Apr 2026, 11:17:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 8 hours 18 min 49 sec
CPU time 8 hours 18 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 627.79 MB
Peak swap size 2.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:06:29 (19692): wrapper (7.9.26016): starting
12:06:29 (19692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
12:07:30 (19692): Library/usr/bin/tar.exe exited; CPU time 0.046875
12:07:30 (19692): 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 'E:\boincdata\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 'E:\boincdata\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
21:17:10 (19692): C:/Windows/system32/cmd.exe exited; CPU time 29929.421875
21:17:10 (19692): 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: 692985223 bytes.
Dumping objects ->
{3835256} normal block at 0x000001EEBDD06080, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x000001EEC05E8C40, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x000001EEC05E9180, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x000001EEC05E9120, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x000001EEC05E90C0, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x000001EEBDD06010, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001EEBDCF6DA0, 8 bytes long.
 Data: <   &#190;&#238;   > 00 00 19 BE EE 01 00 00 
{3833959} normal block at 0x000001EEBDCF70C0, 8 bytes long.
 Data: < jb&#192;&#238;   > 20 6A 62 C0 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EEBDCF1F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EEBDCF3DA0, 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 0x000001EEBDD07680, 16 bytes long.
 Data: < {&#208;&#189;&#238;           > 08 7B D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EEBDD07590, 16 bytes long.
 Data: <&#224;z&#208;&#189;&#238;           > E0 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEBDD01130, 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 0x000001EEBDD069B0, 16 bytes long.
 Data: <&#184;z&#208;&#189;&#238;           > B8 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEBDD07450, 16 bytes long.
 Data: < z&#208;&#189;&#238;           > 90 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEBDD07630, 16 bytes long.
 Data: <hz&#208;&#189;&#238;           > 68 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEBDD06DC0, 16 bytes long.
 Data: <@z&#208;&#189;&#238;           > 40 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEBDD06550, 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 0x000001EEBDD06910, 16 bytes long.
 Data: <&#216;"&#208;&#189;&#238;           > D8 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEBDD00FB0, 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 0x000001EEBDD068C0, 16 bytes long.
 Data: <&#176;"&#208;&#189;&#238;           > B0 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEBDD074F0, 16 bytes long.
 Data: < "&#208;&#189;&#238;           > 88 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEBDD073B0, 16 bytes long.
 Data: <`"&#208;&#189;&#238;           > 60 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEBDD06F50, 16 bytes long.
 Data: <8"&#208;&#189;&#238;           > 38 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEBDD07310, 16 bytes long.
 Data: < "&#208;&#189;&#238;           > 10 22 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEBDD06D70, 16 bytes long.
 Data: <&#232;!&#208;&#189;&#238;           > E8 21 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEBDD01550, 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 0x000001EEBDD06870, 16 bytes long.
 Data: <&#192;!&#208;&#189;&#238;           > C0 21 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEBDD021C0, 320 bytes long.
 Data: <ph&#208;&#189;&#238;   P &#208;&#189;&#238;   > 70 68 D0 BD EE 01 00 00 50 15 D0 BD EE 01 00 00 
{275} normal block at 0x000001EEBDD07540, 16 bytes long.
 Data: < z&#208;&#189;&#238;           > 20 7A D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEBDD072C0, 16 bytes long.
 Data: <&#248;y&#208;&#189;&#238;           > F8 79 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEBDD00C50, 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 0x000001EEBDD07130, 16 bytes long.
 Data: <&#208;y&#208;&#189;&#238;           > D0 79 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEBDD00B90, 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 0x000001EEBDD07770, 16 bytes long.
 Data: < y&#208;&#189;&#238;           > 18 79 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEBDD07220, 16 bytes long.
 Data: <&#240;x&#208;&#189;&#238;           > F0 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEBDD07720, 16 bytes long.
 Data: <&#200;x&#208;&#189;&#238;           > C8 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEBDD06960, 16 bytes long.
 Data: <&#160;x&#208;&#189;&#238;           > A0 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEBDD06C30, 16 bytes long.
 Data: <xx&#208;&#189;&#238;           > 78 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEBDD06820, 16 bytes long.
 Data: <Px&#208;&#189;&#238;           > 50 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEBDD07180, 16 bytes long.
 Data: <&#208;a&#208;&#189;&#238;           > D0 61 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEBDD061D0, 40 bytes long.
 Data: < q&#208;&#189;&#238;    `&#208;&#189;&#238;   > 80 71 D0 BD EE 01 00 00 10 60 D0 BD EE 01 00 00 
{261} normal block at 0x000001EEBDD074A0, 16 bytes long.
 Data: <0x&#208;&#189;&#238;           > 30 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEBDD06BE0, 16 bytes long.
 Data: < x&#208;&#189;&#238;           > 08 78 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEBDD01430, 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 0x000001EEBDD06CD0, 16 bytes long.
 Data: <&#224;w&#208;&#189;&#238;           > E0 77 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EEBDD077E0, 992 bytes long.
 Data: <&#208;l&#208;&#189;&#238;   0 &#208;&#189;&#238;   > D0 6C D0 BD EE 01 00 00 30 14 D0 BD EE 01 00 00 
{93} normal block at 0x000001EEBDD00DD0, 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 0x000001EEBDCF6760, 16 bytes long.
 Data: <&#240;`&#208;&#189;&#238;           > F0 60 D0 BD EE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EEBDD060F0, 40 bytes long.
 Data: <`g&#207;&#189;&#238;   &#208; &#208;&#189;&#238;   > 60 67 CF BD EE 01 00 00 D0 0D D0 BD EE 01 00 00 
{70} normal block at 0x000001EEBDCF6D50, 16 bytes long.
 Data: < &#234;"\&#247;           > 80 EA 22 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EEBDCF72F0, 16 bytes long.
 Data: <@&#233;"\&#247;           > 40 E9 22 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEBDCF7480, 16 bytes long.
 Data: <&#248;W \&#247;           > F8 57 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEBDCF6850, 16 bytes long.
 Data: <&#216;W \&#247;           > D8 57 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEBDCF6940, 16 bytes long.
 Data: <P  \&#247;           > 50 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEBDCF7070, 16 bytes long.
 Data: <0  \&#247;           > 30 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEBDCF6710, 16 bytes long.
 Data: <&#224;  \&#247;           > E0 02 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEBDCF7250, 16 bytes long.
 Data: <   \&#247;           > 10 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEBDCF7660, 16 bytes long.
 Data: <p  \&#247;           > 70 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEBDCF7200, 16 bytes long.
 Data: < &#192; \&#247;           > 18 C0 1D 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra