Hi...
I have applied "clear", and this time NWChem complete the calculation successfully. However, only a section of the iterations appears the following
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 94.38 94384542
Stack Space remaining (MW): 123.37 123366596
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -607.3600061220 -1.18D+03 2.02D-03 5.68D-02 316.6
d= 0,ls=0.0,diis 2 -607.3722989086 -1.23D-02 3.74D-04 1.63D-03 321.5
d= 0,ls=0.0 3 NaN NaN 3.22D-03 325.4
d= 0,ls=0.0 4 -607.2664836937 NaN 6.41D-03 330.4
d= 0,ls=0.0,diis 5 -607.1845502595 8.19D-02 4.08D-03 2.10D+00 335.2
d= 0,ls=0.0,diis 6 -607.3724212559 -1.88D-01 1.79D-04 1.25D-03 339.8
d= 0,ls=0.0,diis 7 -607.3725381437 -1.17D-04 5.45D-05 1.71D-04 344.1
d= 0,ls=0.0,diis 8 -607.3725532933 -1.51D-05 1.65D-05 1.50D-05 349.0
d= 0,ls=0.0,diis 9 -607.3725545813 -1.29D-06 5.22D-06 1.61D-06 354.2
d= 0,ls=0.0,diis 10 -607.3725547231 -1.42D-07 1.68D-06 1.53D-07 358.6
TIME:
Total times cpu: 996.5s wall: 2067.2s
My CPU Information:
processor : 0
vendor_id : AuthenticAMD
cpu family : 21
model : 19
model name : AMD A10-6800K APU with Radeon(tm) HD Graphics
stepping : 1
microcode : 0x6001119
cpu MHz : 2000.000
cache size : 2048 KB
physical id : 0
siblings : 4
core id : 0
cpu cores : 2
apicid : 16
initial apicid : 0
fpu : yes
fpu_exception : yes
cpuid level : 13
wp : yes
flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl nonstop_tsc extd_apicid aperfmperf pni pclmulqdq monitor ssse3 fma cx16 sse4_1 sse4_2 popcnt aes xsave avx f16c lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs xop skinit wdt lwp fma4 tce nodeid_msr tbm topoext perfctr_core perfctr_nb arat cpb hw_pstate npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold vmmcall bmi1
bogomips : 8200.97
TLB size : 1536 4K pages
clflush size : 64
cache_alignment : 64
address sizes : 48 bits physical, 48 bits virtual
power management: ts ttp tm 100mhzsteps hwpstate cpb eff_freq_ro
processor : 1
vendor_id : AuthenticAMD
cpu family : 21
model : 19
model name : AMD A10-6800K APU with Radeon(tm) HD Graphics
stepping : 1
microcode : 0x6001119
cpu MHz : 2000.000
cache size : 2048 KB
physical id : 0
siblings : 4
core id : 1
cpu cores : 2
apicid : 17
initial apicid : 1
fpu : yes
fpu_exception : yes
cpuid level : 13
wp : yes
flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl nonstop_tsc extd_apicid aperfmperf pni pclmulqdq monitor ssse3 fma cx16 sse4_1 sse4_2 popcnt aes xsave avx f16c lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs xop skinit wdt lwp fma4 tce nodeid_msr tbm topoext perfctr_core perfctr_nb arat cpb hw_pstate npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold vmmcall bmi1
bogomips : 8200.97
TLB size : 1536 4K pages
clflush size : 64
cache_alignment : 64
address sizes : 48 bits physical, 48 bits virtual
power management: ts ttp tm 100mhzsteps hwpstate cpb eff_freq_ro
processor : 2
vendor_id : AuthenticAMD
cpu family : 21
model : 19
model name : AMD A10-6800K APU with Radeon(tm) HD Graphics
stepping : 1
microcode : 0x6001119
cpu MHz : 2000.000
cache size : 2048 KB
physical id : 0
siblings : 4
core id : 2
cpu cores : 2
apicid : 18
initial apicid : 2
fpu : yes
fpu_exception : yes
cpuid level : 13
wp : yes
flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl nonstop_tsc extd_apicid aperfmperf pni pclmulqdq monitor ssse3 fma cx16 sse4_1 sse4_2 popcnt aes xsave avx f16c lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs xop skinit wdt lwp fma4 tce nodeid_msr tbm topoext perfctr_core perfctr_nb arat cpb hw_pstate npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold vmmcall bmi1
bogomips : 8200.97
TLB size : 1536 4K pages
clflush size : 64
cache_alignment : 64
address sizes : 48 bits physical, 48 bits virtual
power management: ts ttp tm 100mhzsteps hwpstate cpb eff_freq_ro
processor : 3
vendor_id : AuthenticAMD
cpu family : 21
model : 19
model name : AMD A10-6800K APU with Radeon(tm) HD Graphics
stepping : 1
microcode : 0x6001119
cpu MHz : 2000.000
cache size : 2048 KB
physical id : 0
siblings : 4
core id : 3
cpu cores : 2
apicid : 19
initial apicid : 3
fpu : yes
fpu_exception : yes
cpuid level : 13
wp : yes
flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl nonstop_tsc extd_apicid aperfmperf pni pclmulqdq monitor ssse3 fma cx16 sse4_1 sse4_2 popcnt aes xsave avx f16c lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs xop skinit wdt lwp fma4 tce nodeid_msr tbm topoext perfctr_core perfctr_nb arat cpb hw_pstate npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold vmmcall bmi1
bogomips : 8200.97
TLB size : 1536 4K pages
clflush size : 64
cache_alignment : 64
address sizes : 48 bits physical, 48 bits virtual
power management: ts ttp tm 100mhzsteps hwpstate cpb eff_freq_ro
My RAM Memory: 16 GB
My OS: Ubuntu 14.04 64bit with gcc-4.8
I get the same result on Ubuntu 16.04 64bit with gcc-5.4
Is this a bug?...
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